From 5cde3e79c76ebaf714680221525d0d5b25aa8f9d Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Thu, 8 Oct 2026 17:05:52 -0400 Subject: [PATCH 01/16] refactor(topas): move the TOPAS package into gateways/topas (A136) src/powderline/topas/ -> src/powderline/gateways/topas/, verbatim (git rename, no content change beyond the module path). The entry point (powderline.gateways:topas), the topas-kicker pixi task and every src/tests import use the new path; no powderline.topas shim (A136). Prose docs citing the old path are left for re/10. An existing checkout needs `pixi reinstall powderline` so the entry-point metadata points at the new module. Suite: 2781 passed, 4 skipped (baseline 139e72d identical except six parametrized IDs that contain the module path). Assisted-by: claude-code:claude-opus-5-5 --- pixi.toml | 2 +- pyproject.toml | 2 +- src/powderline/__init__.py | 2 +- src/powderline/{ => gateways}/topas/__init__.py | 2 +- .../{ => gateways}/topas/conversions.py | 0 src/powderline/{ => gateways}/topas/engine.py | 0 src/powderline/{ => gateways}/topas/errors.py | 2 +- src/powderline/{ => gateways}/topas/gateway.py | 8 ++++---- src/powderline/{ => gateways}/topas/kicker.py | 2 +- src/powderline/{ => gateways}/topas/roundtrip.py | 0 src/powderline/{ => gateways}/topas/runner.py | 0 src/powderline/{ => gateways}/topas/writer.py | 2 +- tests/test_gateways.py | 16 ++++++++-------- tests/test_topas_cli.py | 4 ++-- tests/test_topas_conversions.py | 4 ++-- tests/test_topas_engine.py | 6 +++--- tests/test_topas_roundtrip.py | 6 +++--- tests/test_topas_runner.py | 4 ++-- tests/test_topas_spf.py | 10 +++++----- tests/test_topas_writer.py | 12 ++++++------ 20 files changed, 42 insertions(+), 42 deletions(-) rename src/powderline/{ => gateways}/topas/__init__.py (92%) rename src/powderline/{ => gateways}/topas/conversions.py (100%) rename src/powderline/{ => gateways}/topas/engine.py (100%) rename src/powderline/{ => gateways}/topas/errors.py (90%) rename src/powderline/{ => gateways}/topas/gateway.py (91%) rename src/powderline/{ => gateways}/topas/kicker.py (98%) rename src/powderline/{ => gateways}/topas/roundtrip.py (100%) rename src/powderline/{ => gateways}/topas/runner.py (100%) rename src/powderline/{ => gateways}/topas/writer.py (99%) diff --git a/pixi.toml b/pixi.toml index b1839b2..bbf1f49 100644 --- a/pixi.toml +++ b/pixi.toml @@ -8,7 +8,7 @@ preview = ["pixi-build"] [tasks] kicker = "PYTHONPATH=$PWD/src:$PYTHONPATH python src/powderline/kicker.py" -topas-kicker = "PYTHONPATH=$PWD/src:$PYTHONPATH python -m powderline.topas.kicker" +topas-kicker = "PYTHONPATH=$PWD/src:$PYTHONPATH python -m powderline.gateways.topas.kicker" # Cross-platform (task-level env avoids Unix-only shell syntax; see # docs/cross-platform-guide.md Issue B for the remaining tasks) mp-simulate = { cmd = "python -m powderline.mp_simulate", env = { PYTHONPATH = "$PIXI_PROJECT_ROOT/src" } } diff --git a/pyproject.toml b/pyproject.toml index fbfc1ae..fa0a81d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -61,7 +61,7 @@ dependencies = [ # registry finds no gateways. [project.entry-points."powderline.gateways"] gsasii = "powderline.gateways.gsasii.gateway:get_gateway" -topas = "powderline.topas.gateway:get_gateway" +topas = "powderline.gateways.topas.gateway:get_gateway" easydiffraction = "powderline.easydiff.gateway:get_gateway" [project.urls] diff --git a/src/powderline/__init__.py b/src/powderline/__init__.py index 77713fd..fa17329 100644 --- a/src/powderline/__init__.py +++ b/src/powderline/__init__.py @@ -6,7 +6,7 @@ # preserving the original behaviour exactly (including `powderline.kicker` being # registered as a submodule attribute). When GSAS-II is absent -- on Windows, or # on a TOPAS-only dev box -- these imports are skipped so that the GSAS-II-free -# TOPAS path (`powderline.topas`) still imports cleanly. `powderline.schema` is +# TOPAS path (`powderline.gateways.topas`) still imports cleanly. `powderline.schema` is # GSAS-II-free and always loaded, so `RecipeModel` is available either way. # `run` is the GSAS-II-free engine dispatcher (engine="gsasii"|"topas"); it loads diff --git a/src/powderline/topas/__init__.py b/src/powderline/gateways/topas/__init__.py similarity index 92% rename from src/powderline/topas/__init__.py rename to src/powderline/gateways/topas/__init__.py index a779560..cb466b9 100644 --- a/src/powderline/topas/__init__.py +++ b/src/powderline/gateways/topas/__init__.py @@ -5,7 +5,7 @@ pair. It imports **zero** GSAS-II code: TOPAS INP generation and the round-trip must run on Windows, where GSAS-II does not install cleanly. -Public entry point: :func:`powderline.topas.writer.write_topas_inp`. +Public entry point: :func:`powderline.gateways.topas.writer.write_topas_inp`. Citation notation used throughout this subpackage: ``findings §X`` / ``plan §Y`` / ``D-numbers`` cite the internal TOPAS design record (empirical findings and diff --git a/src/powderline/topas/conversions.py b/src/powderline/gateways/topas/conversions.py similarity index 100% rename from src/powderline/topas/conversions.py rename to src/powderline/gateways/topas/conversions.py diff --git a/src/powderline/topas/engine.py b/src/powderline/gateways/topas/engine.py similarity index 100% rename from src/powderline/topas/engine.py rename to src/powderline/gateways/topas/engine.py diff --git a/src/powderline/topas/errors.py b/src/powderline/gateways/topas/errors.py similarity index 90% rename from src/powderline/topas/errors.py rename to src/powderline/gateways/topas/errors.py index 98c2734..02b716b 100644 --- a/src/powderline/topas/errors.py +++ b/src/powderline/gateways/topas/errors.py @@ -1,7 +1,7 @@ """Shared exception type for the TOPAS translation path. Kept in its own module so ``writer`` and the TOPAS engine can share it without -a circular import. Re-exported from ``powderline.topas`` for convenience. Core +a circular import. Re-exported from ``powderline.gateways.topas`` for convenience. Core :class:`~powderline.exceptions.SymmetryError` is converted to it by the writer (A61). """ diff --git a/src/powderline/topas/gateway.py b/src/powderline/gateways/topas/gateway.py similarity index 91% rename from src/powderline/topas/gateway.py rename to src/powderline/gateways/topas/gateway.py index b782426..b68e030 100644 --- a/src/powderline/topas/gateway.py +++ b/src/powderline/gateways/topas/gateway.py @@ -4,7 +4,7 @@ then renders the INP in memory, exactly the check ``validate_only`` runs today (raises ``TopasTranslationError`` on untranslatable input). - **Runtime layer** — ``run``: a thin wrapper over - ``powderline.topas.engine.run_topas_recipe`` (behavior unchanged). + ``powderline.gateways.topas.engine.run_topas_recipe`` (behavior unchanged). TOPAS has no Python engine dependency, so ``EngineNotAvailableError`` never applies: without ``tc.exe`` the run degrades to generate-only, as today. TOPAS @@ -36,7 +36,7 @@ def validate(recipe, *, verbose: bool = False): ``verbose`` is part of the uniform gateway contract; this gateway prints nothing extra today. """ - from powderline.topas.writer import render_topas + from powderline.gateways.topas.writer import render_topas model = recipe if isinstance(recipe, RecipeModel) else RecipeModel.model_validate(recipe) render_topas(model.model_dump(), "topas") # validates translatability; may raise @@ -47,7 +47,7 @@ def configured_engine_version(topas_version=None): """The configured TOPAS version, or ``None`` when none is configured.""" if topas_version is not None: return topas_version - from powderline.topas.runner import _read_topas_config + from powderline.gateways.topas.runner import _read_topas_config return _read_topas_config().get("version") @@ -66,7 +66,7 @@ def run(recipe, output_dir, *, verbose: bool = False, validate_only: bool = Fals check_engine_version(gateway=NAME, engine="TOPAS", installed=version, spec=ENGINE_VERSION_SPEC, allow_unsupported=allow_unsupported_engine_version) - from powderline.topas.engine import run_topas_recipe + from powderline.gateways.topas.engine import run_topas_recipe return run_topas_recipe(recipe, output_dir, verbose=verbose, validate_only=validate_only, topas_dir=topas_dir, topas_version=topas_version) diff --git a/src/powderline/topas/kicker.py b/src/powderline/gateways/topas/kicker.py similarity index 98% rename from src/powderline/topas/kicker.py rename to src/powderline/gateways/topas/kicker.py index bf6b0a6..812c546 100644 --- a/src/powderline/topas/kicker.py +++ b/src/powderline/gateways/topas/kicker.py @@ -12,7 +12,7 @@ pixi run topas-kicker recipe.json --validate-only # translate + report, no files pixi run topas-kicker recipe.json --parse-results out_results.csv # round-trip an existing result -Entry point: ``python -m powderline.topas.kicker`` (D9). Not part of the 6-name +Entry point: ``python -m powderline.gateways.topas.kicker`` (D9). Not part of the 6-name public API and no ``run()`` dispatch yet -- both follow once the demo lands. """ diff --git a/src/powderline/topas/roundtrip.py b/src/powderline/gateways/topas/roundtrip.py similarity index 100% rename from src/powderline/topas/roundtrip.py rename to src/powderline/gateways/topas/roundtrip.py diff --git a/src/powderline/topas/runner.py b/src/powderline/gateways/topas/runner.py similarity index 100% rename from src/powderline/topas/runner.py rename to src/powderline/gateways/topas/runner.py diff --git a/src/powderline/topas/writer.py b/src/powderline/gateways/topas/writer.py similarity index 99% rename from src/powderline/topas/writer.py rename to src/powderline/gateways/topas/writer.py index 0f9cc10..0a24fd9 100644 --- a/src/powderline/topas/writer.py +++ b/src/powderline/gateways/topas/writer.py @@ -5,7 +5,7 @@ ``write_topas_inp`` wraps it with deterministic file output. Every formula is implemented and cited in ``conversions.py`` (see -``powderline.topas`` for the citation notation). The package imports zero +``powderline.gateways.topas`` for the citation notation). The package imports zero GSAS-II code (D3). Fidelity contract (acceptance §1.3): every recipe parameter flagged diff --git a/tests/test_gateways.py b/tests/test_gateways.py index f1a76c3..c64fd1d 100644 --- a/tests/test_gateways.py +++ b/tests/test_gateways.py @@ -23,7 +23,7 @@ from powderline import registry, schema from powderline.exceptions import EngineNotAvailableError, EngineVersionError from powderline.gateways.gsasii import gateway as gsasii_gateway -from powderline.topas import gateway as topas_gateway +from powderline.gateways.topas import gateway as topas_gateway from powderline.easydiff import gateway as easydiff_gateway from subprocess_utils import run_subprocess_utf8 @@ -212,7 +212,7 @@ def failing_version_check(): def test_topas_no_version_configured_skips_check(tmp_path, monkeypatch): """When no version is configured, the version check is skipped.""" - from powderline.topas import runner, engine + from powderline.gateways.topas import runner, engine monkeypatch.setattr(runner, "_read_topas_config", lambda: {}) fake_run = Mock(return_value={}) @@ -224,7 +224,7 @@ def test_topas_no_version_configured_skips_check(tmp_path, monkeypatch): def test_topas_version_kwarg_out_of_range_raises(tmp_path, monkeypatch): """topas_version=6 (out of range) raises EngineVersionError.""" - from powderline.topas import engine + from powderline.gateways.topas import engine fake_run = Mock() monkeypatch.setattr(engine, "run_topas_recipe", fake_run) @@ -236,7 +236,7 @@ def test_topas_version_kwarg_out_of_range_raises(tmp_path, monkeypatch): def test_topas_version_kwarg_in_range_calls_engine(tmp_path, monkeypatch): """topas_version=7 (in range) calls run_topas_recipe.""" - from powderline.topas import engine + from powderline.gateways.topas import engine fake_run = Mock(return_value={}) monkeypatch.setattr(engine, "run_topas_recipe", fake_run) @@ -247,7 +247,7 @@ def test_topas_version_kwarg_in_range_calls_engine(tmp_path, monkeypatch): def test_topas_config_version_out_of_range_raises(tmp_path, monkeypatch): """Config {"version": 6} with topas_version=None raises EngineVersionError.""" - from powderline.topas import runner, engine + from powderline.gateways.topas import runner, engine monkeypatch.setattr(runner, "_read_topas_config", lambda: {"version": 6}) fake_run = Mock() @@ -260,7 +260,7 @@ def test_topas_config_version_out_of_range_raises(tmp_path, monkeypatch): def test_topas_allow_unsupported_bypasses_version_check(tmp_path, monkeypatch): """allow_unsupported_engine_version=True bypasses the version check.""" - from powderline.topas import engine + from powderline.gateways.topas import engine fake_run = Mock(return_value={}) monkeypatch.setattr(engine, "run_topas_recipe", fake_run) @@ -277,7 +277,7 @@ def test_topas_allow_unsupported_bypasses_version_check(tmp_path, monkeypatch): def test_topas_validate_only_skips_version_check(tmp_path, monkeypatch): """With validate_only=True, the version check is skipped even with topas_version=6.""" - from powderline.topas import engine + from powderline.gateways.topas import engine fake_run = Mock(return_value={}) monkeypatch.setattr(engine, "run_topas_recipe", fake_run) @@ -471,7 +471,7 @@ def find_spec(self, name, path, target=None): import powderline.gateways.gsasii.gateway import powderline.gateways.gsasii.schema import powderline.gateways.gsasii.validation -import powderline.topas.gateway +import powderline.gateways.topas.gateway import powderline.easydiff.gateway from powderline import registry diff --git a/tests/test_topas_cli.py b/tests/test_topas_cli.py index 851b2dc..599b25f 100644 --- a/tests/test_topas_cli.py +++ b/tests/test_topas_cli.py @@ -7,8 +7,8 @@ import pytest -from powderline.topas import kicker -from powderline.topas import runner as tc_runner +from powderline.gateways.topas import kicker +from powderline.gateways.topas import runner as tc_runner REPO = Path(__file__).resolve().parent.parent EXAMPLES = REPO / "examples" diff --git a/tests/test_topas_conversions.py b/tests/test_topas_conversions.py index 955eab7..47f59ec 100644 --- a/tests/test_topas_conversions.py +++ b/tests/test_topas_conversions.py @@ -1,4 +1,4 @@ -"""Unit tests for powderline.topas.conversions (plan §7). +"""Unit tests for powderline.gateways.topas.conversions (plan §7). Every function is checked against hand-computed values, including the findings sanity checks (§C.1): microstrain=1000/eta=1 strain coefficient, sigma=10 cdeg @@ -11,7 +11,7 @@ import pytest -from powderline.topas import conversions as cv +from powderline.gateways.topas import conversions as cv # --- constants -------------------------------------------------------------- diff --git a/tests/test_topas_engine.py b/tests/test_topas_engine.py index 5823065..3d5bb67 100644 --- a/tests/test_topas_engine.py +++ b/tests/test_topas_engine.py @@ -12,9 +12,9 @@ import powderline from powderline import engine as dispatcher -from powderline.topas import engine as te -from powderline.topas import runner as tc_runner -from powderline.topas.errors import TopasTranslationError +from powderline.gateways.topas import engine as te +from powderline.gateways.topas import runner as tc_runner +from powderline.gateways.topas.errors import TopasTranslationError from subprocess_utils import run_subprocess_utf8 REPO = Path(__file__).resolve().parent.parent diff --git a/tests/test_topas_roundtrip.py b/tests/test_topas_roundtrip.py index 32f9446..6e3ef3a 100644 --- a/tests/test_topas_roundtrip.py +++ b/tests/test_topas_roundtrip.py @@ -1,4 +1,4 @@ -"""Tests for powderline.topas.roundtrip (D10 round-trip parser).""" +"""Tests for powderline.gateways.topas.roundtrip (D10 round-trip parser).""" from __future__ import annotations @@ -9,8 +9,8 @@ import pytest -from powderline.topas import conversions as cv -from powderline.topas import roundtrip as rt +from powderline.gateways.topas import conversions as cv +from powderline.gateways.topas import roundtrip as rt REPO = Path(__file__).resolve().parent.parent EXAMPLES = REPO / "examples" diff --git a/tests/test_topas_runner.py b/tests/test_topas_runner.py index ea275b7..bbf7f1c 100644 --- a/tests/test_topas_runner.py +++ b/tests/test_topas_runner.py @@ -1,10 +1,10 @@ -"""Tests for powderline.topas.runner (tc.exe discovery + injected run).""" +"""Tests for powderline.gateways.topas.runner (tc.exe discovery + injected run).""" from __future__ import annotations from pathlib import Path -from powderline.topas import runner +from powderline.gateways.topas import runner def _make_tc(directory: Path) -> Path: diff --git a/tests/test_topas_spf.py b/tests/test_topas_spf.py index 8aaa818..0fb083b 100644 --- a/tests/test_topas_spf.py +++ b/tests/test_topas_spf.py @@ -11,11 +11,11 @@ import pytest import powderline -from powderline.topas import conversions as cv -from powderline.topas import engine as te -from powderline.topas import render_topas, roundtrip as rt -from powderline.topas import runner as tc_runner -from powderline.topas.errors import TopasTranslationError +from powderline.gateways.topas import conversions as cv +from powderline.gateways.topas import engine as te +from powderline.gateways.topas import render_topas, roundtrip as rt +from powderline.gateways.topas import runner as tc_runner +from powderline.gateways.topas.errors import TopasTranslationError REPO = Path(__file__).resolve().parent.parent EXAMPLES = REPO / "examples" diff --git a/tests/test_topas_writer.py b/tests/test_topas_writer.py index bc9a978..d840d45 100644 --- a/tests/test_topas_writer.py +++ b/tests/test_topas_writer.py @@ -1,4 +1,4 @@ -"""Tests for powderline.topas.writer (plan §7). +"""Tests for powderline.gateways.topas.writer (plan §7). Covers: golden-file INP comparison for both examples, the refined-set invariant, validation errors, the LaB6-Bz refined-coordinate variant, .xye round-trip, @@ -16,8 +16,8 @@ import pytest -from powderline.topas import render_topas, write_topas_inp -from powderline.topas.errors import TopasTranslationError +from powderline.gateways.topas import render_topas, write_topas_inp +from powderline.gateways.topas.errors import TopasTranslationError from subprocess_utils import run_subprocess_utf8 REPO = Path(__file__).resolve().parent.parent @@ -488,7 +488,7 @@ def test_write_topas_inp_roundtrip(tmp_path): def test_topas_package_has_no_gsasii_imports(): - import powderline.topas as topas_pkg + import powderline.gateways.topas as topas_pkg pkg_dir = Path(topas_pkg.__file__).parent offenders = [] @@ -517,8 +517,8 @@ def find_spec(self, name, path, target=None): sys.meta_path.insert(0, _Block()) import powderline # degrades gracefully when GSAS-II is absent - import powderline.topas - import powderline.topas.writer + import powderline.gateways.topas + import powderline.gateways.topas.writer assert "GSASII" not in sys.modules, "TOPAS path pulled GSAS-II into sys.modules" print("OK") """ From e448e167320e684cdb89142d45ccb2a7b34f2dec Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 10:33:13 -0400 Subject: [PATCH 02/16] refactor(core): parameters_requested moves into schema_core (re/05 D12) The count of independently refined parameters (one per refined symmetry tie group, A94) now lives in core and accepts both parameter shapes, so the TOPAS and easydiffraction gateways report it the same way as gsasii. gateways.gsasii.fit_report re-exports it; behaviour unchanged. Assisted-by: claude-code:claude-opus-5-5 --- src/powderline/gateways/gsasii/fit_report.py | 38 +---------------- src/powderline/schema_core.py | 44 ++++++++++++++++++++ 2 files changed, 45 insertions(+), 37 deletions(-) diff --git a/src/powderline/gateways/gsasii/fit_report.py b/src/powderline/gateways/gsasii/fit_report.py index 14ecba5..2cc2fc5 100644 --- a/src/powderline/gateways/gsasii/fit_report.py +++ b/src/powderline/gateways/gsasii/fit_report.py @@ -34,46 +34,10 @@ import re import numpy as np -from pydantic import BaseModel from powderline.exceptions import EngineExecutionError, StructuredWarning from powderline.fitstats import compute_fit_statistics -from powderline.schema_core import ChebyshevBackground, Phase, RefinableParameter -from powderline.symmetry import cell_tie_groups, coupling_groups - - -def parameters_requested(recipe) -> int: - """Independently refined parameters the recipe asks for: one per symmetry tie group (A94), per flag otherwise.""" - count = 0 - - def walk(obj) -> None: - nonlocal count - if isinstance(obj, RefinableParameter): - count += obj.refine_flag - elif isinstance(obj, ChebyshevBackground): - count += obj.num_coefficients if obj.refine_flag else 0 - elif isinstance(obj, dict): - for v in obj.values(): - walk(v) - elif isinstance(obj, list): - for v in obj: - walk(v) - elif isinstance(obj, BaseModel): - for name in type(obj).model_fields: - walk(getattr(obj, name)) - if isinstance(obj, Phase): # a refined tie group is one engine parameter - tied = [(obj.unit_cell, g.members) for g in cell_tie_groups(obj.space_group).groups] - for atom in obj.atoms.values(): - ties = coupling_groups(obj.space_group, (atom.x.value, atom.y.value, atom.z.value)) - tied += [(atom, g.members) for g in ties.xyz.groups] - if atom.Uaniso is not None: - tied += [(atom.Uaniso, g.members) for g in ties.uij.groups] - for holder, members in tied: - refined = sum(getattr(holder, m).refine_flag for m in members) - count -= max(refined - 1, 0) - - walk(recipe.payload) - return count +from powderline.schema_core import parameters_requested # noqa: F401 (moved to core, re/05 D12; re-exported) def _dropped(msg: str) -> int | None: diff --git a/src/powderline/schema_core.py b/src/powderline/schema_core.py index fe2a4e0..ddb8e9a 100644 --- a/src/powderline/schema_core.py +++ b/src/powderline/schema_core.py @@ -1406,3 +1406,47 @@ def visit(obj: Any, prefix: str) -> None: visit(model, path) return found + + +# --- refined-parameter count (A41, A45, A94) ---------------------------------- + + +def parameters_requested(recipe) -> int: + """Independently refined parameters a validated recipe asks for (``engine_details``, A45). + + One per refine flag, except that a refined symmetry tie group (cell, atom + coordinates, Uij) counts once: an engine emits one parameter per group + (A94). A refined core Chebyshev background counts its coefficients. Works for + both parameter shapes (``[value, flag]`` and ``[value, flag, min, max]``), so + every engine gateway reports it the same way (re/05 D12). + """ + count = 0 + + def walk(obj) -> None: + nonlocal count + if isinstance(obj, (RefinableParameter, BoundedRefinableParameter)): + count += obj.refine_flag + elif isinstance(obj, ChebyshevBackground): + count += obj.num_coefficients if obj.refine_flag else 0 + elif isinstance(obj, dict): + for v in obj.values(): + walk(v) + elif isinstance(obj, list): + for v in obj: + walk(v) + elif isinstance(obj, BaseModel): + for name in type(obj).model_fields: + walk(getattr(obj, name)) + if isinstance(obj, Phase): # a refined tie group is one engine parameter + tied = [(obj.unit_cell, g.members) for g in cell_tie_groups(obj.space_group).groups] + for atom in obj.atoms.values(): + ties = coupling_groups(obj.space_group, (atom.x.value, atom.y.value, atom.z.value)) + tied += [(atom, g.members) for g in ties.xyz.groups] + if atom.Uaniso is not None: + tied += [(atom.Uaniso, g.members) for g in ties.uij.groups] + for holder, members in tied: + refined = sum(getattr(holder, m).refine_flag for m in members) + count -= max(refined - 1, 0) + + walk(recipe.payload) + return count From a357bda1b87f0d31f03e3842f6f826c59be11d22 Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 11:07:32 -0400 Subject: [PATCH 03/16] feat(topas): native topas.rietveld / topas.spf schemas, TOPAS 6 (re/05) Engine schema 1.0.0 over the core phase block (Phase[BoundedRefinableParameter]): native TOPAS terms and units, no defaults (A142); required engine_version, TOPAS ==6 (A143, A144); instrument radiation (lh required, lg only with lh, C30), geometry radii as the axial model needs them (C26), corrections keyed by macro (A140), peak types TCHZ/PV/PVII with exact parameter names (A141); background Chebyshev / One_on_X / peaks; isotropic size and strain (CS_L/CS_G, Strain_L/Strain_G); SPF single peaks. Rules: a refined start outside TOPAS's fixed default limit on a side the recipe leaves null is an error (A138, C20); widths >= 0 (C24); wavelength, size, scale > 0 (A126); peaks inside the fit window; LP_Factor_Synchrotron never refines pp and mono together (A147); simulation (iters 0) refines nothing. Space groups: 541 canonical settings TOPAS 6 reads as themselves, 23 refused (C16), committed as tests/data/topas_space_groups.txt. TopasPhase registered in the phase canary (A122). 62 schema tests. Assisted-by: claude-code:claude-opus-5-5 --- src/powderline/gateways/topas/schema.py | 891 ++++++++++++++++++++++++ tests/data/topas_space_groups.txt | 544 +++++++++++++++ tests/test_phase_canary.py | 2 + tests/test_topas_schema.py | 426 +++++++++++ 4 files changed, 1863 insertions(+) create mode 100644 src/powderline/gateways/topas/schema.py create mode 100644 tests/data/topas_space_groups.txt create mode 100644 tests/test_topas_schema.py diff --git a/src/powderline/gateways/topas/schema.py b/src/powderline/gateways/topas/schema.py new file mode 100644 index 0000000..b62355c --- /dev/null +++ b/src/powderline/gateways/topas/schema.py @@ -0,0 +1,891 @@ +"""TOPAS engine schemas ``topas.rietveld`` and ``topas.spf`` (engine schema 1.0.0, TOPAS 6). + +Built on the core schema (:mod:`powderline.schema_core`): a recipe is a +:class:`~powderline.schema_core.CoreRecipe` plus ``engine_version``, a phase a +``Phase[BoundedRefinableParameter]`` with the TOPAS fields flat in the same +block (A93). Every refinable is ``[value, refine_flag, min, max]`` (A20). +Recipes state TOPAS's own keywords, macro parameters and units (A142): the +numbers in the recipe are the numbers in the INP. Nothing has a default: a +block that is left out is not modelled. Invalid recipes raise pydantic's +``ValidationError`` with every problem at its location (A70). + +Engine-free: imports nothing of TOPAS (it has no Python package), so +``validate()`` runs anywhere. The runtime layer consumes the validated model +(A39). Design: devkit ``tasks/re05-topas-schema-draft.md`` rev 3 (signed, +A147); engine behaviour: ``tasks/re05-topas6-compat.md`` (C1-C30). + +Engine version: the recipe states the TOPAS major version it is written for +(``engine_version``, A144); 1.0.0 supports TOPAS 6 only (A143). + +TOPAS rules checked here: + +- the space group must be a setting TOPAS 6 reads as itself (541 of 564; C16); +- a refined parameter's start value lies within TOPAS's fixed default limits on + every side the recipe leaves ``null``, since TOPAS moves it silently + otherwise (A138; C20); +- widths are positive (a negative FWHM stops TOPAS, C24); wavelength and + crystallite size are positive (A126); +- peak positions lie inside the fit window (A126); +- ``geometry`` holds exactly the radii the axial model reads (C26); +- mutually exclusive corrections; ``LP_Factor_Synchrotron`` never refines + both ``pp`` and ``mono`` (TOPAS.INC: ~100 % correlated; A147 Q-L1); +- a simulation (``iters == 0``) refines nothing. +""" + +from __future__ import annotations + +import math +from typing import Annotated, Any, Literal, Optional, Union + +import gemmi +from packaging.specifiers import InvalidSpecifier, SpecifierSet +from packaging.version import InvalidVersion, Version +from pydantic import Field, StrictStr, TypeAdapter, ValidationError, field_validator, model_serializer, model_validator +from pydantic_core import InitErrorDetails, PydanticCustomError + +from powderline.compat import check_engine_schema_version +from powderline.exceptions import StructuredWarning +from powderline.schema_core import ( + UNIT_ANGSTROM, + UNIT_ARBITRARY, + UNIT_DEG_2THETA, + UNIT_DEGREE, + BoundedRefinableParameter, + ChebyshevBackground, + CoreFloat, + CoreInt, + CoreModel, + CoreName, + CoreRecipe, + FitRange, + Phase, + XRDData, + absent_not_null_schema, + check_fit_range_within_data, + check_names_unique_ignoring_case, + name_keyed, +) + +P = BoundedRefinableParameter + +# --- versions (A65, A143, A144) ----------------------------------------------- + +ENGINE_SCHEMA_VERSION = "1.0.0" +SUPPORTED_ENGINE_SCHEMAS = "==1.0.0" +REQUIRES_CORE_SCHEMA = "==1.0.0" +#: TOPAS major versions a ``topas.*`` 1.0.0 recipe may state (A143, A144); widened explicitly, never by range. +SUPPORTED_ENGINE_VERSIONS = "==6" + +#: The gateway's schema declarations (``capabilities()`` keys, A65) plus the TOPAS versions (A144). +DECLARATIONS = { + "engine_schema_version": ENGINE_SCHEMA_VERSION, + "supported_engine_schemas": SUPPORTED_ENGINE_SCHEMAS, + "requires_core_schema": REQUIRES_CORE_SCHEMA, + "supported_engine_versions": SUPPORTED_ENGINE_VERSIONS, +} + +SCHEMA_NAMES = ("topas.rietveld", "topas.spf") + +# --- units (TOPAS native, A4, A142) ------------------------------------------- + +UNIT_MILLIANGSTROM = "milliangstrom" +UNIT_NANOMETRE = "nanometre" +UNIT_MILLIMETRE = "millimetre" +UNIT_INV_CM = "1/cm" +UNIT_DIMENSIONLESS = "dimensionless" + +#: beq = 8 pi^2 Uiso (EB-24; confirmed on TOPAS 6, C19). +EIGHT_PI_SQ = 8 * math.pi ** 2 + + +def _unit(unit: str) -> dict: + return {"unit": unit} + + +def _never_null(v: Any, info) -> Any: + """A block that may be left out is never ``null`` (the A96 convention).""" + if v is None: + raise ValueError(f"{info.field_name} must not be null; leave it out instead") + return v + + +def _error(kind: str, message: str, loc: tuple, input_: Any, **ctx) -> InitErrorDetails: + return InitErrorDetails(type=PydanticCustomError(kind, message, ctx or None), loc=loc, input=input_) + + +def _raise(model: str, problems: list[InitErrorDetails]) -> None: + if problems: + raise ValidationError.from_exception_data(model, problems) + + +def _omit_none(data: dict, model: CoreModel, names: tuple[str, ...]) -> dict: + for name in names: + if getattr(model, name) is None: + data.pop(name, None) + return data + + +# --- TOPAS's fixed default limits (A138; TR Table 3.1, TOPAS.INC; EB-58) ------ + +def limit_problems(p: Optional[P], lo: Optional[float], hi: Optional[float], loc: tuple, + what: str) -> list[InitErrorDetails]: + """A refined start outside TOPAS's fixed default limit, on a side the recipe leaves ``null`` (A138 rule 1). + + TOPAS's limits act only on refined parameters, and a stated bound replaces + TOPAS's on that side. TOPAS moves a start outside the limit silently (a + ``beq`` start of 25 ended at exactly 20 on TOPAS 6, C20), so it is an error. + """ + if p is None or not p.refine_flag: + return [] + problems = [] + if lo is not None and p.min is None and p.value < lo: + problems.append(_error( + "topas_default_limit", + "{what} is refined from {value}, below TOPAS's default minimum {limit}: TOPAS would move it to the " + "limit without saying so; start at or above {limit}, or state min to replace TOPAS's limit (A138)", + loc, p.model_dump(), what=what, value=p.value, limit=f"{lo:.6g}")) + if hi is not None and p.max is None and p.value > hi: + problems.append(_error( + "topas_default_limit", + "{what} is refined from {value}, above TOPAS's default maximum {limit}: TOPAS would move it to the " + "limit without saying so; start at or below {limit}, or state max to replace TOPAS's limit (A138)", + loc, p.model_dump(), what=what, value=p.value, limit=f"{hi:.6g}")) + return problems + + +def _positive(p: Optional[P], loc: tuple, what: str, *, allow_zero: bool = False) -> list[InitErrorDetails]: + if p is None: + return [] + bad = p.value < 0 if allow_zero else p.value <= 0 + if not bad: + return [] + need = ">= 0" if allow_zero else "> 0" + return [_error("topas_positive", "{what} must be {need}, got {value}", loc, p.model_dump(), + what=what, need=need, value=p.value)] + + +#: Fixed default limits (min, max) of TOPAS keywords on refined values (TR Table 3.1 p. 76; ``None`` = none). +KEYWORD_LIMITS = { + "la": (1e-5, None), "lo": (0.01, 100.0), "lh": (0.001, 5.0), "lg": (0.001, 5.0), + "cell_length": (1.5, None), "cell_angle": (1.5, None), "scale": (1e-11, None), "occ": (0.0, None), + "beq": (-10.0, 20.0), "I": (1e-11, None), "pv_fwhm": (1e-6, None), "h1": (1e-6, None), + "h2": (1e-6, None), "spv_h1": (1e-6, None), "spv_h2": (1e-6, None), "pv_lor": (0.0, 1.0), + "spv_l1": (0.0, 1.0), "spv_l2": (0.0, 1.0), "m1": (0.75, 30.0), "m2": (0.75, 30.0), + "axial": (1e-4, None), +} + +# --- space group (A105; C16, EB-11, EB-43) ------------------------------------ + +#: Canonical names TOPAS 6 cannot express (no symbol in its table), or reads as another setting +#: (it drops the origin shift of the last three). Evidence: TOPAS 6's own operator files for every +#: other setting equal gemmi's (devkit ``probes/re05_topas_sg_mapping.py``, ``re05-topas6-compat.md`` C16). +TOPAS_UNREADABLE_SETTINGS = frozenset({ + "P 21212(a)", "C 2 2 21a)", "C 2 2 2a", "F 2 2 2a", "I 2 2 2a", "P 42 21 2a", "I 2 3a", + "B 1 2 1", "C 1 1 2", "B 1 21 1", "C 1 1 21", "F 1 2 1", "F 1 m 1", "F 1 d 1", "F 1 2/m 1", + "A b a m", "F 4 2 2", "C -4 2 m", "C -4 2 b", "F 4/m m m", + "C 1 21 1", "I 1 21 1", "C 4 2 21", +}) + + +def topas_symbol(name: str) -> str: + """TOPAS's symbol for a canonical gemmi name, by rule (no setting check; see :func:`topas_space_group`). + + Lowercase, no spaces; ``:1`` dropped (a bare two-origin symbol is origin + choice 1 in TOPAS, EB-11), ``:2`` kept; ``:H`` dropped (a bare R symbol is + hexagonal axes), ``:R`` becomes a trailing ``r`` (rhombohedral axes, EB-43). + """ + sym = name.replace(" ", "").lower() + if sym.endswith(":1") or sym.endswith(":h"): + return sym[:-2] + if sym.endswith(":r"): + return sym[:-2] + "r" + return sym + + +def topas_space_group(name: str) -> str: + """TOPAS's symbol for a canonical space-group name; ``ValueError`` for a setting TOPAS cannot express.""" + sg = gemmi.find_spacegroup_by_name(name) + if sg is None or sg.xhm() != name: + raise ValueError(f"{name!r} is not a canonical space-group name") + if name in TOPAS_UNREADABLE_SETTINGS: + raise ValueError( + f"TOPAS cannot express the setting {name!r} (it has no symbol for it, or reads it as another " + "setting); transform the structure to a standard setting (TOPAS quirk EB-43)") + return topas_symbol(name) + + +# --- instrument (A140, A141, A143) -------------------------------------------- + + +class Radiation(CoreModel): + """One emission line (TOPAS ``lam``): ``la``, ``lo``, ``lh`` and optionally ``lg`` with ``lh``.""" + + ymin_on_ymax: CoreFloat = Field(gt=0, description="TOPAS 'ymin_on_ymax': x-axis extent of the emission line") + la: P = Field(json_schema_extra=_unit(UNIT_DIMENSIONLESS), description="TOPAS 'la': area of the line, > 0") + lo: P = Field(json_schema_extra=_unit(UNIT_ANGSTROM), description="TOPAS 'lo': wavelength, > 0") + lh: P = Field(json_schema_extra=_unit(UNIT_MILLIANGSTROM), + description="TOPAS 'lh': Lorentzian half-width of the line, > 0 (synchrotron: very narrow, " + "e.g. 0.0001)") + lg: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_MILLIANGSTROM), + description="TOPAS 'lg': Gaussian half-width, > 0; only together with lh (lg alone " + "crashes TOPAS 6)") + + _not_null = field_validator("lg", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("lg",)) + + @model_validator(mode="after") + def _topas_radiation(self) -> "Radiation": + problems = [] + for name in ("la", "lo", "lh", "lg"): + p = getattr(self, name) + problems += _positive(p, (name,), name) + problems += limit_problems(p, *KEYWORD_LIMITS[name], (name,), name) + _raise(type(self).__name__, problems) + return self + + +class Geometry(CoreModel): + """Goniometer radii (TOPAS ``Rp``, ``Rs``), plain values; only those the axial model reads.""" + + Rp: Optional[CoreFloat] = Field(default=None, gt=0, json_schema_extra=absent_not_null_schema(UNIT_MILLIMETRE), + description="Primary radius; required with Full_Axial_Model only") + Rs: Optional[CoreFloat] = Field(default=None, gt=0, json_schema_extra=absent_not_null_schema(UNIT_MILLIMETRE), + description="Secondary radius; required with either axial model") + + _not_null = field_validator("Rp", "Rs", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("Rp", "Rs")) + + +class ZeroError(CoreModel): + """TOPAS ``ZE`` / ``Zero_Error``: ``th2_offset``.""" + + th2_offset: P = Field(json_schema_extra=_unit(UNIT_DEG_2THETA), description="Zero error") + + +class LPFactor(CoreModel): + """TOPAS ``LP_Factor``: Lorentz-polarisation with a monochromator angle.""" + + monochromator_angle: P = Field(json_schema_extra=_unit(UNIT_DEGREE), + description="Monochromator 2theta: 90 synchrotron/neutron, 0 no monochromator") + + +class LPFactorSynchrotron(CoreModel): + """TOPAS ``LP_Factor_Synchrotron`` (Madsen): in-plane polarisation and monochromator angle.""" + + pp: P = Field(json_schema_extra=_unit(UNIT_DIMENSIONLESS), + description="Polarisation in the plane: 0 ideal synchrotron ... 1 laboratory tube") + mono: P = Field(json_schema_extra=_unit(UNIT_DEGREE), description="Monochromator 2theta") + + @model_validator(mode="after") + def _topas_lp_sync(self) -> "LPFactorSynchrotron": + problems = limit_problems(self.pp, 1e-7, 1.0, ("pp",), "pp") + problems += limit_problems(self.mono, 1e-7, 90.0, ("mono",), "mono") + if self.pp.refine_flag and self.mono.refine_flag: + problems.append(_error( + "topas_lp_sync_correlated", + "pp and mono are ~100 % correlated (TOPAS.INC: do not attempt to refine both together); " + "refine at most one of them", ("mono",), self.mono.model_dump())) + _raise(type(self).__name__, problems) + return self + + +class SimpleAxialModel(CoreModel): + """TOPAS ``Simple_Axial_Model``: one axial length; reads ``Rs``.""" + + axial_length_mm: P = Field(json_schema_extra=_unit(UNIT_MILLIMETRE), description="Axial divergence length") + + +class FullAxialModel(CoreModel): + """TOPAS ``Full_Axial_Model`` (``axial_conv``); reads ``Rp`` and ``Rs``. Soller angles left out: no Soller slit.""" + + filament_length: P = Field(json_schema_extra=_unit(UNIT_MILLIMETRE)) + sample_length: P = Field(json_schema_extra=_unit(UNIT_MILLIMETRE)) + receiving_slit_length: P = Field(json_schema_extra=_unit(UNIT_MILLIMETRE)) + primary_soller_angle: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_DEGREE)) + secondary_soller_angle: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_DEGREE)) + axial_n_beta: CoreInt = Field(gt=0, description="TOPAS 'axial_n_beta': rays per point source") + + _not_null = field_validator("primary_soller_angle", "secondary_soller_angle", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("primary_soller_angle", "secondary_soller_angle")) + + @model_validator(mode="after") + def _topas_axial(self) -> "FullAxialModel": + problems = [] + for name in ("filament_length", "sample_length", "receiving_slit_length", + "primary_soller_angle", "secondary_soller_angle"): + problems += limit_problems(getattr(self, name), *KEYWORD_LIMITS["axial"], (name,), name) + _raise(type(self).__name__, problems) + return self + + +class Capillary(CoreModel): + """TOPAS capillary absorption (TOPAS 6 keywords; the focusing-beam keywords are TOPAS 7 only, A143).""" + + diameter_mm: P = Field(json_schema_extra=_unit(UNIT_MILLIMETRE), description="TOPAS 'capillary_diameter_mm'") + u_cm_inv: P = Field(json_schema_extra=_unit(UNIT_INV_CM), + description="TOPAS 'capillary_u_cm_inv': linear absorption coefficient") + beam: Literal["parallel", "divergent"] = Field( + description="TOPAS 'capillary_parallel_beam' or 'capillary_divergent_beam' (the capillary is assumed " + "fully illuminated)") + + +class Corrections(CoreModel): + """Instrument corrections, keyed by TOPAS macro; a correction left out is not applied.""" + + Zero_Error: Optional[ZeroError] = Field(default=None, json_schema_extra=absent_not_null_schema()) + LP_Factor: Optional[LPFactor] = Field(default=None, json_schema_extra=absent_not_null_schema()) + LP_Factor_Synchrotron: Optional[LPFactorSynchrotron] = Field(default=None, + json_schema_extra=absent_not_null_schema()) + Simple_Axial_Model: Optional[SimpleAxialModel] = Field(default=None, json_schema_extra=absent_not_null_schema()) + Full_Axial_Model: Optional[FullAxialModel] = Field(default=None, json_schema_extra=absent_not_null_schema()) + capillary: Optional[Capillary] = Field(default=None, json_schema_extra=absent_not_null_schema()) + + _not_null = field_validator("Zero_Error", "LP_Factor", "LP_Factor_Synchrotron", "Simple_Axial_Model", + "Full_Axial_Model", "capillary", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, tuple(type(self).model_fields)) + + @model_validator(mode="after") + def _topas_corrections(self) -> "Corrections": + problems = [] + for a, b in (("LP_Factor", "LP_Factor_Synchrotron"), ("Simple_Axial_Model", "Full_Axial_Model")): + if getattr(self, a) is not None and getattr(self, b) is not None: + problems.append(_error("topas_exclusive", "{a} and {b} model the same effect; state one of them", + (b,), getattr(self, b).model_dump(), a=a, b=b)) + if self.LP_Factor is not None: + problems += limit_problems(self.LP_Factor.monochromator_angle, 1e-4, 90.0, + ("LP_Factor", "monochromator_angle"), "monochromator_angle") + if self.Simple_Axial_Model is not None: + problems += limit_problems(self.Simple_Axial_Model.axial_length_mm, 1e-4, 50.0, + ("Simple_Axial_Model", "axial_length_mm"), "axial_length_mm") + if self.capillary is not None: + problems += _positive(self.capillary.diameter_mm, ("capillary", "diameter_mm"), "diameter_mm") + _raise(type(self).__name__, problems) + return self + + +#: Instrument peak types (TOPAS.INC macros, A141) and their parameters, in macro argument order. +PEAK_TYPES = { + "TCHZ_Peak_Type": ("U", "V", "W", "Z", "X", "Y"), + "PV_Peak_Type": ("ha", "hb", "hc", "lora", "lorb", "lorc"), + "PVII_Peak_Type": ("ha", "hb", "hc", "ma", "mb", "mc"), +} + +#: TOPAS.INC limits on a refined peak-type parameter (fixed parts). +PEAK_TYPE_LIMITS = { + "TCHZ_Peak_Type": {"U": (-1.0, 2.0), "V": (-1.0, 2.0), "W": (-1.0, 2.0), "Z": (-1.0, 2.0), + "X": (1e-4, 2.0), "Y": (1e-4, 2.0)}, + "PV_Peak_Type": {"ha": (1e-4, None), "hb": (1e-4, None), "hc": (1e-4, None), "lora": (1e-4, 1.0), + "lorb": (1e-4, None), "lorc": (1e-4, None)}, + "PVII_Peak_Type": {"ha": (1e-4, 1.0), "hb": (1e-4, 1.0), "hc": (1e-4, 1.0), "ma": (1e-4, 20.0), + "mb": (1e-4, 5.0), "mc": (1e-4, 5.0)}, +} + + +def _named_parameters(params: dict, expected: tuple[str, ...], loc: tuple, owner: str) -> list[InitErrorDetails]: + problems = [] + for name in expected: + if name not in params: + problems.append(_error("missing_parameter", "{owner} needs parameter '{name}' (expected: {names})", + loc, sorted(params), owner=owner, name=name, names=", ".join(expected))) + for name in params: + if name not in expected: + problems.append(_error("unexpected_parameter", "{owner} has no parameter '{name}' (expected: {names})", + loc + (name,), params[name].model_dump(), owner=owner, name=name, + names=", ".join(expected))) + return problems + + +class InstrumentBroadening(CoreModel): + """Instrument peak type (TOPAS.INC macro) and its parameters. + + ``TCHZ_Peak_Type``: U, V, W, Z (degree^2 2theta), X, Y (degree 2theta); + Gamma_G = |U tan^2 + V tan + W + Z/cos^2|^0.5 (TOPAS takes the absolute + value, EB-55), Gamma_L = X tan + Y/cos. These letters are not GSAS-II's. + ``PV_Peak_Type``: fwhm = ha + hb tan + hc/cos (degree 2theta), eta = lora + + lorb tan + lorc/cos. ``PVII_Peak_Type``: half-widths h1 = h2 = ha + hb/cos + + hc tan (degree 2theta), m = 0.6 + ma + mb/cos + mc tan (EB-56). + """ + + peak_type: Literal["TCHZ_Peak_Type", "PV_Peak_Type", "PVII_Peak_Type"] + parameters: dict[str, P] + + @model_validator(mode="after") + def _topas_peak_type(self) -> "InstrumentBroadening": + expected = PEAK_TYPES[self.peak_type] + problems = _named_parameters(self.parameters, expected, ("parameters",), self.peak_type) + for name, (lo, hi) in PEAK_TYPE_LIMITS[self.peak_type].items(): + problems += limit_problems(self.parameters.get(name), lo, hi, ("parameters", name), name) + _raise(type(self).__name__, problems) + return self + + +class Instrument(CoreModel): + """The instrument: emission line, radii, corrections, peak type.""" + + description: Optional[str] = Field(default=None, json_schema_extra=absent_not_null_schema(), + description="Free text, e.g. the beamline") + radiation: Radiation + geometry: Optional[Geometry] = Field(default=None, json_schema_extra=absent_not_null_schema(), + description="Required with an axial model, else left out") + corrections: Optional[Corrections] = Field(default=None, json_schema_extra=absent_not_null_schema(), + description="Left out: no corrections") + broadening: InstrumentBroadening + + _not_null = field_validator("description", "geometry", "corrections", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("description", "geometry", "corrections")) + + @model_validator(mode="after") + def _topas_geometry(self) -> "Instrument": + c = self.corrections + need_rs = c is not None and (c.Simple_Axial_Model is not None or c.Full_Axial_Model is not None) + need_rp = c is not None and c.Full_Axial_Model is not None + g = self.geometry + problems = [] + for name, needed, reader in (("Rs", need_rs, "Simple_Axial_Model or Full_Axial_Model"), + ("Rp", need_rp, "Full_Axial_Model")): + value = None if g is None else getattr(g, name) + if needed and value is None: + problems.append(_error("topas_radius_needed", "{reader} reads the radius {name}; state " + "geometry.{name}", ("geometry", name), None, reader=reader, name=name)) + elif not needed and value is not None: + problems.append(_error("topas_radius_unused", "geometry.{name} is read only by {reader}, which " + "this recipe does not use; leave it out", ("geometry", name), value, + reader=reader, name=name)) + _raise(type(self).__name__, problems) + return self + + +# --- background (A142; C17, C18) ------------------------------------------------ + +#: Parameters of a background peak's own peak type (TR p. 39). +BACKGROUND_PEAK_TYPES = { + "pv": ("pv_fwhm", "pv_lor"), + "spv": ("spv_h1", "spv_h2", "spv_l1", "spv_l2"), + "spvii": ("h1", "h2", "m1", "m2"), +} +_WIDTHS = ("pv_fwhm", "spv_h1", "spv_h2", "h1", "h2") + + +class BackgroundPeak(CoreModel): + """A background peak: one TOPAS ``xo_Is`` phase with its own peak type (no instrument profile).""" + + xo: P = Field(json_schema_extra=_unit(UNIT_DEG_2THETA), description="Position, inside the fit window") + I: P = Field(json_schema_extra=_unit(UNIT_ARBITRARY), description="Intensity") # noqa: E741 TOPAS's name + peak_type: Literal["pv", "spv", "spvii"] + parameters: dict[str, P] = Field(description="pv: pv_fwhm, pv_lor; spv: spv_h1, spv_h2, spv_l1, spv_l2; " + "spvii: h1, h2, m1, m2 (widths in degree 2theta)") + + @model_validator(mode="after") + def _topas_background_peak(self) -> "BackgroundPeak": + problems = _named_parameters(self.parameters, BACKGROUND_PEAK_TYPES[self.peak_type], ("parameters",), + f"peak type {self.peak_type!r}") + problems += limit_problems(self.I, *KEYWORD_LIMITS["I"], ("I",), "I") + for name, p in self.parameters.items(): + if name in _WIDTHS: + problems += _positive(p, ("parameters", name), name) + if name in KEYWORD_LIMITS: + problems += limit_problems(p, *KEYWORD_LIMITS[name], ("parameters", name), name) + _raise(type(self).__name__, problems) + return self + + +class Background(CoreModel): + """Background: Chebyshev (TOPAS ``bkg``), ``One_on_X``, background peaks; at least one, each optional. + + TOPAS's Chebyshev polynomials T_n(t) map the fit window (first to last + calculated point within ``start_X..finish_X``) onto t = -1..1 (C18). + """ + + chebyshev: Optional[ChebyshevBackground] = Field(default=None, json_schema_extra=absent_not_null_schema()) + One_on_X: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_ARBITRARY), + description="TOPAS One_on_X: fit_obj = value / X") + peaks: Optional[list[BackgroundPeak]] = Field(default=None, min_length=1, + json_schema_extra=absent_not_null_schema()) + + _not_null = field_validator("chebyshev", "One_on_X", "peaks", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("chebyshev", "One_on_X", "peaks")) + + @model_validator(mode="after") + def _topas_background(self) -> "Background": + if self.chebyshev is None and self.One_on_X is None and self.peaks is None: + raise ValueError("background states nothing; leave the block out for no background") + _raise(type(self).__name__, limit_problems(self.One_on_X, 1e-4, None, ("One_on_X",), "One_on_X")) + return self + + +# --- phase (A93, A142) ------------------------------------------------------------ + + +class SizeBroadening(CoreModel): + """Isotropic crystallite-size broadening: TOPAS ``CS_L`` / ``CS_G`` (nm; at least one). + + Not a crystallite size: TOPAS reports LVol-IB and LVol-FWHM from these (TR p. 160, EB-57). + """ + + model: Literal["isotropic"] + CS_L: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_NANOMETRE)) + CS_G: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_NANOMETRE)) + + _not_null = field_validator("CS_L", "CS_G", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("CS_L", "CS_G")) + + @model_validator(mode="after") + def _topas_size(self) -> "SizeBroadening": + if self.CS_L is None and self.CS_G is None: + raise ValueError("size_broadening needs CS_L, CS_G or both") + problems = [] + for name in ("CS_L", "CS_G"): + p = getattr(self, name) + problems += _positive(p, (name,), name) + problems += limit_problems(p, 0.3, 10000.0, (name,), name) + _raise(type(self).__name__, problems) + return self + + +class StrainBroadening(CoreModel): + """Isotropic microstrain broadening: TOPAS ``Strain_L`` / ``Strain_G`` (degree 2theta; at least one). + + Not a strain: TOPAS reports e0 from these (TR p. 160, EB-57). + """ + + model: Literal["isotropic"] + Strain_L: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_DEG_2THETA)) + Strain_G: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_DEG_2THETA)) + + _not_null = field_validator("Strain_L", "Strain_G", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("Strain_L", "Strain_G")) + + @model_validator(mode="after") + def _topas_strain(self) -> "StrainBroadening": + if self.Strain_L is None and self.Strain_G is None: + raise ValueError("strain_broadening needs Strain_L, Strain_G or both") + problems = [] + for name in ("Strain_L", "Strain_G"): + p = getattr(self, name) + problems += _positive(p, (name,), name, allow_zero=True) + problems += limit_problems(p, 1e-4, 5.0, (name,), name) + _raise(type(self).__name__, problems) + return self + + +class PeakBroadening(CoreModel): + """Sample broadening (the gsasii shape, A142); a part left out is not modelled (TOPAS adds none).""" + + size_broadening: Optional[SizeBroadening] = Field(default=None, json_schema_extra=absent_not_null_schema()) + strain_broadening: Optional[StrainBroadening] = Field(default=None, json_schema_extra=absent_not_null_schema()) + + _not_null = field_validator("size_broadening", "strain_broadening", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("size_broadening", "strain_broadening")) + + @model_validator(mode="after") + def _topas_broadening(self) -> "PeakBroadening": + if self.size_broadening is None and self.strain_broadening is None: + raise ValueError("peak_broadening states nothing; leave the block out for no sample broadening") + return self + + +class TopasPhase(Phase[BoundedRefinableParameter]): + """A topas phase: core's space group, cell and atoms, plus ``scale`` and ``peak_broadening`` (A93). + + TOPAS rules: a setting TOPAS reads as itself (EB-43); refined cell, ``Uiso`` + (as beq) and ``scale`` starts within TOPAS's fixed default limits where no + bound is stated (A138). + """ + + scale: P = Field(json_schema_extra=_unit(UNIT_ARBITRARY), description="Phase scale factor (TOPAS magnitude), > 0") + peak_broadening: Optional[PeakBroadening] = Field(default=None, json_schema_extra=absent_not_null_schema(), + description="Left out: no sample broadening") + + _topas_not_null = field_validator("peak_broadening", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _topas_omit_absent(self, handler): + data = handler(self) + if self.peak_broadening is None: + data.pop("peak_broadening", None) + return data + + @field_validator("space_group") + @classmethod + def _topas_setting(cls, v: str) -> str: + topas_space_group(v) + return v + + @model_validator(mode="after") + def _topas_limits(self) -> "TopasPhase": + problems = _positive(self.scale, ("scale",), "scale") + problems += limit_problems(self.scale, *KEYWORD_LIMITS["scale"], ("scale",), "scale") + for name in ("a", "b", "c"): + problems += limit_problems(getattr(self.unit_cell, name), *KEYWORD_LIMITS["cell_length"], + ("unit_cell", name), name) + for name in ("alpha", "beta", "gamma"): + problems += limit_problems(getattr(self.unit_cell, name), *KEYWORD_LIMITS["cell_angle"], + ("unit_cell", name), name) + lo, hi = KEYWORD_LIMITS["beq"] + for label, atom in self.atoms.items(): + if atom.Uiso is not None: + problems += limit_problems(atom.Uiso, lo / EIGHT_PI_SQ, hi / EIGHT_PI_SQ, ("atoms", label, "Uiso"), + f"Uiso (TOPAS beq = 8 pi^2 Uiso, limits {lo:g}..{hi:g})") + _raise(type(self).__name__, problems) + return self + + +# --- single peak fitting (A13.3) --------------------------------------------------- + + +class SinglePeak(CoreModel): + """One single peak: a TOPAS ``xo_Is`` with the instrument peak type convolved with its own sample widths.""" + + xo: P = Field(json_schema_extra=_unit(UNIT_DEG_2THETA), description="Position, inside the fit window") + I: P = Field(json_schema_extra=_unit(UNIT_ARBITRARY), description="Intensity") # noqa: E741 TOPAS's name + gauss_fwhm: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_DEG_2THETA), + description="Sample Gaussian FWHM, >= 0; left out: not convolved") + lor_fwhm: Optional[P] = Field(default=None, json_schema_extra=absent_not_null_schema(UNIT_DEG_2THETA), + description="Sample Lorentzian FWHM, >= 0; left out: not convolved") + + _not_null = field_validator("gauss_fwhm", "lor_fwhm", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("gauss_fwhm", "lor_fwhm")) + + @model_validator(mode="after") + def _topas_single_peak(self) -> "SinglePeak": + problems = limit_problems(self.I, *KEYWORD_LIMITS["I"], ("I",), "I") + for name in ("gauss_fwhm", "lor_fwhm"): # a negative FWHM stops TOPAS (C24) + problems += _positive(getattr(self, name), (name,), name, allow_zero=True) + _raise(type(self).__name__, problems) + return self + + +# --- payloads and recipes ----------------------------------------------------------- + + +class RefinementControls(CoreModel): + """Refinement controls, all stated (no defaults). ``iters == 0`` is a simulation (nothing refined).""" + + iters: CoreInt = Field(ge=0, description="TOPAS 'iters': maximum iterations; 0 = calculate only") + chi2_convergence_criteria: CoreFloat = Field(gt=0, description="TOPAS 'chi2_convergence_criteria'") + x_calculation_step: CoreFloat = Field(gt=0, json_schema_extra=_unit(UNIT_DEG_2THETA), + description="TOPAS 'x_calculation_step' (required for .xye data)") + + +def _refined_flags(obj: Any, loc: tuple = ()) -> list[tuple]: + """Locations of every refine flag set to true in a validated model tree.""" + if isinstance(obj, BoundedRefinableParameter): + return [loc] if obj.refine_flag else [] + if isinstance(obj, ChebyshevBackground): + return [loc + ("refine_flag",)] if obj.refine_flag else [] + if isinstance(obj, CoreModel): + return [hit for name in type(obj).model_fields for hit in _refined_flags(getattr(obj, name), loc + (name,))] + if isinstance(obj, dict): + return [hit for k, v in obj.items() for hit in _refined_flags(v, loc + (k,))] + if isinstance(obj, list): + return [hit for i, v in enumerate(obj) for hit in _refined_flags(v, loc + (i,))] + return [] + + +class _Payload(CoreModel): + """Fields both topas workflows share.""" + + xrd_data: XRDData + fit_range: Optional[FitRange] = Field(default=None, json_schema_extra=absent_not_null_schema(), + description="Left out: the data's full 2theta range") + instrument: Instrument + background: Optional[Background] = Field(default=None, json_schema_extra=absent_not_null_schema(), + description="Left out: no background") + refinement_controls: RefinementControls + + _not_null = field_validator("fit_range", "background", mode="before")(_never_null) + + @model_serializer(mode="wrap") + def _omit_absent(self, handler): + return _omit_none(handler(self), self, ("fit_range", "background")) + + def window(self) -> tuple[float, float]: + """The fit window: ``fit_range``, open ends at the data limits.""" + lo, hi = self.xrd_data.tth[0], self.xrd_data.tth[-1] + if self.fit_range is not None: + lo = lo if self.fit_range.min is None else self.fit_range.min + hi = hi if self.fit_range.max is None else self.fit_range.max + return lo, hi + + @model_validator(mode="after") + def _payload_rules(self) -> "_Payload": + problems = [] + try: + check_fit_range_within_data(self.fit_range, self.xrd_data) + except ValueError as exc: + problems.append(_error("fit_range", str(exc), ("fit_range",), self.fit_range.model_dump())) + if self.background is not None and self.background.peaks is not None: + problems += self._outside_window([p.xo for p in self.background.peaks], + lambda i: ("background", "peaks", i, "xo"), "background peak") + problems += self._zero_error_envelope() + problems += self._workflow_problems() + if self.refinement_controls.iters == 0: # simulation: nothing refined + for loc in _refined_flags(self): + problems.append(_error("simulation_refines", "iters is 0 (a simulation), so nothing may be refined; " + "set this refine flag to false", loc, True)) + _raise(type(self).__name__, problems) + return self + + def _outside_window(self, positions: list[P], loc, what: str) -> list[InitErrorDetails]: + lo, hi = self.window() + return [_error("outside_fit_window", "{what} position {value} is outside the fit window [{lo}, {hi}] " + "(fit_range; open ends are the data limits)", loc(i), p.model_dump(), + what=what, value=p.value, lo=lo, hi=hi) + for i, p in enumerate(positions) if not lo <= p.value <= hi] + + def _zero_error_envelope(self) -> list[InitErrorDetails]: + """TOPAS.INC ``ZE``: a refined zero error stays within 100 data steps of 0 (fixed envelope, A138).""" + c = self.instrument.corrections + if c is None or c.Zero_Error is None: + return [] + tth = self.xrd_data.tth + lo_step, hi_step = tth[1] - tth[0], tth[-1] - tth[-2] + return limit_problems(c.Zero_Error.th2_offset, -100 * lo_step, 100 * hi_step, + ("instrument", "corrections", "Zero_Error", "th2_offset"), + "th2_offset (TOPAS ZE: within 100 data steps)") + + def _workflow_problems(self) -> list[InitErrorDetails]: + return [] + + +class RietveldPayload(_Payload): + """``topas.rietveld`` payload.""" + + phases: dict[CoreName, TopasPhase] = Field(min_length=1, json_schema_extra=name_keyed) + + @field_validator("phases") + @classmethod + def _phase_names(cls, v: dict) -> dict: + check_names_unique_ignoring_case(v, "phase") + return v + + def warnings(self) -> list[StructuredWarning]: + """Uiso emitted as TOPAS beq (A67, D8): one warning per atom, paths relative to the payload.""" + found = [] + for name, phase in self.phases.items(): + for label, atom in phase.atoms.items(): + if atom.Uiso is None: + continue + found.append(StructuredWarning( + code="topas_adp_converted", + message=(f"Uiso {atom.Uiso.value:g} A^2 is written to TOPAS as beq = 8 pi^2 Uiso = " + f"{EIGHT_PI_SQ * atom.Uiso.value:.6g} A^2 (bounds likewise); results report Uiso"), + field_path=f"phases.{name}.atoms.{label}.Uiso", + )) + return found + + +class SpfPayload(_Payload): + """``topas.spf`` payload: single peak fitting, no phases (A13.3).""" + + single_peaks: list[SinglePeak] = Field(min_length=1) + + def _workflow_problems(self) -> list[InitErrorDetails]: + return self._outside_window([p.xo for p in self.single_peaks], lambda i: ("single_peaks", i, "xo"), + "single peak") + + +def check_engine_version(engine_version: str) -> None: + """``ValueError`` unless ``engine_version`` is in :data:`SUPPORTED_ENGINE_VERSIONS` (A144).""" + try: + version = Version(engine_version) + supported = SpecifierSet(SUPPORTED_ENGINE_VERSIONS) + except (InvalidVersion, InvalidSpecifier) as exc: + raise ValueError(f"engine_version {engine_version!r} is not a version: {exc}") from exc + if version not in supported: + raise ValueError(f"engine_version {engine_version!r}: topas engine schema {ENGINE_SCHEMA_VERSION} supports " + f"TOPAS {SUPPORTED_ENGINE_VERSIONS}") + + +class _TopasRecipe(CoreRecipe): + engine_version: StrictStr = Field(description="TOPAS major version the recipe is written for (A144), e.g. '6'") + + @field_validator("engine_version") + @classmethod + def _engine_version(cls, v: str) -> str: + check_engine_version(v) + return v + + @model_validator(mode="after") + def _versions(self) -> "_TopasRecipe": + check_engine_schema_version(self.core_schema_version, self.engine_schema_version, + gateway="topas", capabilities=DECLARATIONS) + return self + + +class TopasRietveldRecipe(_TopasRecipe): + """A ``topas.rietveld`` recipe.""" + + schema_name: Literal["topas.rietveld"] + payload: RietveldPayload + + +class TopasSpfRecipe(_TopasRecipe): + """A ``topas.spf`` recipe.""" + + schema_name: Literal["topas.spf"] + payload: SpfPayload + + +TopasRecipe = Annotated[Union[TopasRietveldRecipe, TopasSpfRecipe], Field(discriminator="schema_name")] +_RECIPE = TypeAdapter(TopasRecipe, config={"title": "TopasRecipe"}) +_RECIPE_MODELS = {"topas.rietveld": TopasRietveldRecipe, "topas.spf": TopasSpfRecipe} + + +def is_native_recipe(recipe) -> bool: + """True for a ``topas.*`` recipe (dict or model); any ``topas.`` name counts, so a typo is reported natively.""" + if isinstance(recipe, (TopasRietveldRecipe, TopasSpfRecipe)): + return True + name = recipe.get("schema_name") if isinstance(recipe, dict) else None + return isinstance(name, str) and name.startswith("topas.") + + +def validate_recipe(recipe) -> TopasRietveldRecipe | TopasSpfRecipe: + """Validate a ``topas.*`` recipe (dict or model); return the model (idempotent, A50).""" + if isinstance(recipe, (TopasRietveldRecipe, TopasSpfRecipe)): + return recipe + if not isinstance(recipe, dict): + return _RECIPE.validate_python(recipe) + model = _RECIPE_MODELS.get(recipe.get("schema_name")) + if model is None: + raise ValidationError.from_exception_data("TopasRecipe", [InitErrorDetails( + type=PydanticCustomError("schema_name", "schema_name '{name}' is not a topas workflow; expected one of " + "{names}", {"name": recipe.get("schema_name"), + "names": ", ".join(SCHEMA_NAMES)}), + loc=("schema_name",), input=recipe.get("schema_name"))]) + return model.model_validate(recipe) + + +def json_schema(schema_name: str) -> dict: + """The JSON Schema of one topas workflow.""" + return _RECIPE_MODELS[schema_name].model_json_schema() diff --git a/tests/data/topas_space_groups.txt b/tests/data/topas_space_groups.txt new file mode 100644 index 0000000..c785d26 --- /dev/null +++ b/tests/data/topas_space_groups.txt @@ -0,0 +1,544 @@ +# Canonical space-group names (gemmi 0.7.5 xhm) that topas 1.0.0 accepts, with the TOPAS symbol written. +# Evidence: TOPAS 6 accepted each symbol and its own operator file equals gemmi's (devkit re05-topas6-compat C16). +# Regenerate with tests/test_topas_schema.py::test_space_group_table (see its docstring). +P 1 p1 +P -1 p-1 +P 1 2 1 p121 +P 1 1 2 p112 +P 2 1 1 p211 +P 1 21 1 p1211 +P 1 1 21 p1121 +P 21 1 1 p2111 +C 1 2 1 c121 +A 1 2 1 a121 +I 1 2 1 i121 +A 1 1 2 a112 +B 1 1 2 b112 +I 1 1 2 i112 +B 2 1 1 b211 +C 2 1 1 c211 +I 2 1 1 i211 +P 1 m 1 p1m1 +P 1 1 m p11m +P m 1 1 pm11 +P 1 c 1 p1c1 +P 1 n 1 p1n1 +P 1 a 1 p1a1 +P 1 1 a p11a +P 1 1 n p11n +P 1 1 b p11b +P b 1 1 pb11 +P n 1 1 pn11 +P c 1 1 pc11 +C 1 m 1 c1m1 +A 1 m 1 a1m1 +I 1 m 1 i1m1 +A 1 1 m a11m +B 1 1 m b11m +I 1 1 m i11m +B m 1 1 bm11 +C m 1 1 cm11 +I m 1 1 im11 +C 1 c 1 c1c1 +A 1 n 1 a1n1 +I 1 a 1 i1a1 +A 1 a 1 a1a1 +C 1 n 1 c1n1 +I 1 c 1 i1c1 +A 1 1 a a11a +B 1 1 n b11n +I 1 1 b i11b +B 1 1 b b11b +A 1 1 n a11n +I 1 1 a i11a +B b 1 1 bb11 +C n 1 1 cn11 +I c 1 1 ic11 +C c 1 1 cc11 +B n 1 1 bn11 +I b 1 1 ib11 +P 1 2/m 1 p12/m1 +P 1 1 2/m p112/m +P 2/m 1 1 p2/m11 +P 1 21/m 1 p121/m1 +P 1 1 21/m p1121/m +P 21/m 1 1 p21/m11 +C 1 2/m 1 c12/m1 +A 1 2/m 1 a12/m1 +I 1 2/m 1 i12/m1 +A 1 1 2/m a112/m +B 1 1 2/m b112/m +I 1 1 2/m i112/m +B 2/m 1 1 b2/m11 +C 2/m 1 1 c2/m11 +I 2/m 1 1 i2/m11 +P 1 2/c 1 p12/c1 +P 1 2/n 1 p12/n1 +P 1 2/a 1 p12/a1 +P 1 1 2/a p112/a +P 1 1 2/n p112/n +P 1 1 2/b p112/b +P 2/b 1 1 p2/b11 +P 2/n 1 1 p2/n11 +P 2/c 1 1 p2/c11 +P 1 21/c 1 p121/c1 +P 1 21/n 1 p121/n1 +P 1 21/a 1 p121/a1 +P 1 1 21/a p1121/a +P 1 1 21/n p1121/n +P 1 1 21/b p1121/b +P 21/b 1 1 p21/b11 +P 21/n 1 1 p21/n11 +P 21/c 1 1 p21/c11 +C 1 2/c 1 c12/c1 +A 1 2/n 1 a12/n1 +I 1 2/a 1 i12/a1 +A 1 2/a 1 a12/a1 +C 1 2/n 1 c12/n1 +I 1 2/c 1 i12/c1 +A 1 1 2/a a112/a +B 1 1 2/n b112/n +I 1 1 2/b i112/b +B 1 1 2/b b112/b +A 1 1 2/n a112/n +I 1 1 2/a i112/a +B 2/b 1 1 b2/b11 +C 2/n 1 1 c2/n11 +I 2/c 1 1 i2/c11 +C 2/c 1 1 c2/c11 +B 2/n 1 1 b2/n11 +I 2/b 1 1 i2/b11 +P 2 2 2 p222 +P 2 2 21 p2221 +P 21 2 2 p2122 +P 2 21 2 p2212 +P 21 21 2 p21212 +P 2 21 21 p22121 +P 21 2 21 p21221 +P 21 21 21 p212121 +C 2 2 21 c2221 +A 21 2 2 a2122 +B 2 21 2 b2212 +C 2 2 2 c222 +A 2 2 2 a222 +B 2 2 2 b222 +F 2 2 2 f222 +I 2 2 2 i222 +I 21 21 21 i212121 +P m m 2 pmm2 +P 2 m m p2mm +P m 2 m pm2m +P m c 21 pmc21 +P c m 21 pcm21 +P 21 m a p21ma +P 21 a m p21am +P b 21 m pb21m +P m 21 b pm21b +P c c 2 pcc2 +P 2 a a p2aa +P b 2 b pb2b +P m a 2 pma2 +P b m 2 pbm2 +P 2 m b p2mb +P 2 c m p2cm +P c 2 m pc2m +P m 2 a pm2a +P c a 21 pca21 +P b c 21 pbc21 +P 21 a b p21ab +P 21 c a p21ca +P c 21 b pc21b +P b 21 a pb21a +P n c 2 pnc2 +P c n 2 pcn2 +P 2 n a p2na +P 2 a n p2an +P b 2 n pb2n +P n 2 b pn2b +P m n 21 pmn21 +P n m 21 pnm21 +P 21 m n p21mn +P 21 n m p21nm +P n 21 m pn21m +P m 21 n pm21n +P b a 2 pba2 +P 2 c b p2cb +P c 2 a pc2a +P n a 21 pna21 +P b n 21 pbn21 +P 21 n b p21nb +P 21 c n p21cn +P c 21 n pc21n +P n 21 a pn21a +P n n 2 pnn2 +P 2 n n p2nn +P n 2 n pn2n +C m m 2 cmm2 +A 2 m m a2mm +B m 2 m bm2m +C m c 21 cmc21 +C c m 21 ccm21 +A 21 m a a21ma +A 21 a m a21am +B b 21 m bb21m +B m 21 b bm21b +C c c 2 ccc2 +A 2 a a a2aa +B b 2 b bb2b +A m m 2 amm2 +B m m 2 bmm2 +B 2 m m b2mm +C 2 m m c2mm +C m 2 m cm2m +A m 2 m am2m +A b m 2 abm2 +B m a 2 bma2 +B 2 c m b2cm +C 2 m b c2mb +C m 2 a cm2a +A c 2 m ac2m +A m a 2 ama2 +B b m 2 bbm2 +B 2 m b b2mb +C 2 c m c2cm +C c 2 m cc2m +A m 2 a am2a +A b a 2 aba2 +B b a 2 bba2 +B 2 c b b2cb +C 2 c b c2cb +C c 2 a cc2a +A c 2 a ac2a +F m m 2 fmm2 +F 2 m m f2mm +F m 2 m fm2m +F d d 2 fdd2 +F 2 d d f2dd +F d 2 d fd2d +I m m 2 imm2 +I 2 m m i2mm +I m 2 m im2m +I b a 2 iba2 +I 2 c b i2cb +I c 2 a ic2a +I m a 2 ima2 +I b m 2 ibm2 +I 2 m b i2mb +I 2 c m i2cm +I c 2 m ic2m +I m 2 a im2a +P m m m pmmm +P n n n:1 pnnn +P n n n:2 pnnn:2 +P c c m pccm +P m a a pmaa +P b m b pbmb +P b a n:1 pban +P b a n:2 pban:2 +P n c b:1 pncb +P n c b:2 pncb:2 +P c n a:1 pcna +P c n a:2 pcna:2 +P m m a pmma +P m m b pmmb +P b m m pbmm +P c m m pcmm +P m c m pmcm +P m a m pmam +P n n a pnna +P n n b pnnb +P b n n pbnn +P c n n pcnn +P n c n pncn +P n a n pnan +P m n a pmna +P n m b pnmb +P b m n pbmn +P c n m pcnm +P n c m pncm +P m a n pman +P c c a pcca +P c c b pccb +P b a a pbaa +P c a a pcaa +P b c b pbcb +P b a b pbab +P b a m pbam +P m c b pmcb +P c m a pcma +P c c n pccn +P n a a pnaa +P b n b pbnb +P b c m pbcm +P c a m pcam +P m c a pmca +P m a b pmab +P b m a pbma +P c m b pcmb +P n n m pnnm +P m n n pmnn +P n m n pnmn +P m m n:1 pmmn +P m m n:2 pmmn:2 +P n m m:1 pnmm +P n m m:2 pnmm:2 +P m n m:1 pmnm +P m n m:2 pmnm:2 +P b c n pbcn +P c a n pcan +P n c a pnca +P n a b pnab +P b n a pbna +P c n b pcnb +P b c a pbca +P c a b pcab +P n m a pnma +P m n b pmnb +P b n m pbnm +P c m n pcmn +P m c n pmcn +P n a m pnam +C m c m cmcm +C c m m ccmm +A m m a amma +A m a m amam +B b m m bbmm +B m m b bmmb +C m c a cmca +C c m b ccmb +A b m a abma +A c a m acam +B b c m bbcm +B m a b bmab +C m m m cmmm +A m m m ammm +B m m m bmmm +C c c m cccm +A m a a amaa +B b m b bbmb +C m m a cmma +C m m b cmmb +A b m m abmm +A c m m acmm +B m c m bmcm +B m a m bmam +C c c a:1 ccca +C c c a:2 ccca:2 +C c c b:1 cccb +C c c b:2 cccb:2 +A b a a:1 abaa +A b a a:2 abaa:2 +A c a a:1 acaa +A c a a:2 acaa:2 +B b c b:1 bbcb +B b c b:2 bbcb:2 +B b a b:1 bbab +B b a b:2 bbab:2 +F m m m fmmm +F d d d:1 fddd +F d d d:2 fddd:2 +I m m m immm +I b a m ibam +I m c b imcb +I c m a icma +I b c a ibca +I c a b icab +I m m a imma +I m m b immb +I b m m ibmm +I c m m icmm +I m c m imcm +I m a m imam +P 4 p4 +P 41 p41 +P 42 p42 +P 43 p43 +I 4 i4 +I 41 i41 +P -4 p-4 +I -4 i-4 +P 4/m p4/m +P 42/m p42/m +P 4/n:1 p4/n +P 4/n:2 p4/n:2 +P 42/n:1 p42/n +P 42/n:2 p42/n:2 +I 4/m i4/m +I 41/a:1 i41/a +I 41/a:2 i41/a:2 +P 4 2 2 p422 +P 4 21 2 p4212 +P 41 2 2 p4122 +P 41 21 2 p41212 +P 42 2 2 p4222 +P 42 21 2 p42212 +P 43 2 2 p4322 +P 43 21 2 p43212 +I 4 2 2 i422 +I 41 2 2 i4122 +P 4 m m p4mm +P 4 b m p4bm +P 42 c m p42cm +P 42 n m p42nm +P 4 c c p4cc +P 4 n c p4nc +P 42 m c p42mc +P 42 b c p42bc +I 4 m m i4mm +I 4 c m i4cm +I 41 m d i41md +I 41 c d i41cd +P -4 2 m p-42m +P -4 2 c p-42c +P -4 21 m p-421m +P -4 21 c p-421c +P -4 m 2 p-4m2 +P -4 c 2 p-4c2 +P -4 b 2 p-4b2 +P -4 n 2 p-4n2 +I -4 m 2 i-4m2 +I -4 c 2 i-4c2 +I -4 2 m i-42m +I -4 2 d i-42d +P 4/m m m p4/mmm +P 4/m c c p4/mcc +P 4/n b m:1 p4/nbm +P 4/n b m:2 p4/nbm:2 +P 4/n n c:1 p4/nnc +P 4/n n c:2 p4/nnc:2 +P 4/m b m p4/mbm +P 4/m n c p4/mnc +P 4/n m m:1 p4/nmm +P 4/n m m:2 p4/nmm:2 +P 4/n c c:1 p4/ncc +P 4/n c c:2 p4/ncc:2 +P 42/m m c p42/mmc +P 42/m c m p42/mcm +P 42/n b c:1 p42/nbc +P 42/n b c:2 p42/nbc:2 +P 42/n n m:1 p42/nnm +P 42/n n m:2 p42/nnm:2 +P 42/m b c p42/mbc +P 42/m n m p42/mnm +P 42/n m c:1 p42/nmc +P 42/n m c:2 p42/nmc:2 +P 42/n c m:1 p42/ncm +P 42/n c m:2 p42/ncm:2 +I 4/m m m i4/mmm +I 4/m c m i4/mcm +I 41/a m d:1 i41/amd +I 41/a m d:2 i41/amd:2 +I 41/a c d:1 i41/acd +I 41/a c d:2 i41/acd:2 +P 3 p3 +P 31 p31 +P 32 p32 +R 3:H r3 +R 3:R r3r +P -3 p-3 +R -3:H r-3 +R -3:R r-3r +P 3 1 2 p312 +P 3 2 1 p321 +P 31 1 2 p3112 +P 31 2 1 p3121 +P 32 1 2 p3212 +P 32 2 1 p3221 +R 3 2:H r32 +R 3 2:R r32r +P 3 m 1 p3m1 +P 3 1 m p31m +P 3 c 1 p3c1 +P 3 1 c p31c +R 3 m:H r3m +R 3 m:R r3mr +R 3 c:H r3c +R 3 c:R r3cr +P -3 1 m p-31m +P -3 1 c p-31c +P -3 m 1 p-3m1 +P -3 c 1 p-3c1 +R -3 m:H r-3m +R -3 m:R r-3mr +R -3 c:H r-3c +R -3 c:R r-3cr +P 6 p6 +P 61 p61 +P 65 p65 +P 62 p62 +P 64 p64 +P 63 p63 +P -6 p-6 +P 6/m p6/m +P 63/m p63/m +P 6 2 2 p622 +P 61 2 2 p6122 +P 65 2 2 p6522 +P 62 2 2 p6222 +P 64 2 2 p6422 +P 63 2 2 p6322 +P 6 m m p6mm +P 6 c c p6cc +P 63 c m p63cm +P 63 m c p63mc +P -6 m 2 p-6m2 +P -6 c 2 p-6c2 +P -6 2 m p-62m +P -6 2 c p-62c +P 6/m m m p6/mmm +P 6/m c c p6/mcc +P 63/m c m p63/mcm +P 63/m m c p63/mmc +P 2 3 p23 +F 2 3 f23 +I 2 3 i23 +P 21 3 p213 +I 21 3 i213 +P m -3 pm-3 +P n -3:1 pn-3 +P n -3:2 pn-3:2 +F m -3 fm-3 +F d -3:1 fd-3 +F d -3:2 fd-3:2 +I m -3 im-3 +P a -3 pa-3 +I a -3 ia-3 +P 4 3 2 p432 +P 42 3 2 p4232 +F 4 3 2 f432 +F 41 3 2 f4132 +I 4 3 2 i432 +P 43 3 2 p4332 +P 41 3 2 p4132 +I 41 3 2 i4132 +P -4 3 m p-43m +F -4 3 m f-43m +I -4 3 m i-43m +P -4 3 n p-43n +F -4 3 c f-43c +I -4 3 d i-43d +P m -3 m pm-3m +P n -3 n:1 pn-3n +P n -3 n:2 pn-3n:2 +P m -3 n pm-3n +P n -3 m:1 pn-3m +P n -3 m:2 pn-3m:2 +F m -3 m fm-3m +F m -3 c fm-3c +F d -3 m:1 fd-3m +F d -3 m:2 fd-3m:2 +F d -3 c:1 fd-3c +F d -3 c:2 fd-3c:2 +I m -3 m im-3m +I a -3 d ia-3d +A 1 a1 +B 1 b1 +C 1 c1 +F 1 f1 +I 1 i1 +A -1 a-1 +B -1 b-1 +C -1 c-1 +F -1 f-1 +I -1 i-1 +C 4 2 2 c422 diff --git a/tests/test_phase_canary.py b/tests/test_phase_canary.py index e93bcdc..4dfc7eb 100644 --- a/tests/test_phase_canary.py +++ b/tests/test_phase_canary.py @@ -21,6 +21,8 @@ #: ``(module, class name, parameter type, engine fields of a valid phase)`` of every engine phase model. ENGINE_PHASES: list[tuple[str, str, type, dict]] = [ ("powderline.gateways.gsasii.schema", "GsasiiPhase", RefinableParameter, {"scale": [1.0, False]}), + ("powderline.gateways.topas.schema", "TopasPhase", BoundedRefinableParameter, + {"scale": [1e-6, False, None, None]}), ] diff --git a/tests/test_topas_schema.py b/tests/test_topas_schema.py new file mode 100644 index 0000000..6f05e5b --- /dev/null +++ b/tests/test_topas_schema.py @@ -0,0 +1,426 @@ +"""Native ``topas.rietveld`` / ``topas.spf`` schemas (re/05; devkit draft rev 3, A138-A147). + +Engine behaviour behind the rules: devkit ``tasks/re05-topas6-compat.md`` (C-numbers). +""" + +from __future__ import annotations + +import copy +import json +from pathlib import Path + +import gemmi +import pytest +from pydantic import ValidationError + +from powderline.gateways.topas.schema import ( + EIGHT_PI_SQ, + TOPAS_UNREADABLE_SETTINGS, + TopasRietveldRecipe, + TopasSpfRecipe, + is_native_recipe, + topas_space_group, + topas_symbol, + validate_recipe, +) +from powderline.schema_core import collect_warnings, parameters_requested + +DATA = Path(__file__).resolve().parent / "data" + + +def P(value, flag=False, lo=None, hi=None): + return [value, flag, lo, hi] + + +def _xrd(): + tth = [round(1.0 + 0.01 * i, 4) for i in range(1400)] + return {"tth": tth, "Itth": [100.0] * len(tth), "Itth_weights": [0.01] * len(tth)} + + +def _instrument(): + return { + "radiation": {"ymin_on_ymax": 0.0001, "la": P(1.0), "lo": P(0.1665), "lh": P(0.0001)}, + "geometry": {"Rs": 1000.0}, + "corrections": {"Zero_Error": {"th2_offset": P(0.0, True)}, + "LP_Factor": {"monochromator_angle": P(90.0)}, + "Simple_Axial_Model": {"axial_length_mm": P(1.0, True)}}, + "broadening": {"peak_type": "TCHZ_Peak_Type", + "parameters": {k: P(v, True) for k, v in + dict(U=0.0001, V=-0.0002, W=0.0003, Z=0.0, X=0.002, Y=0.0001).items()}}, + } + + +def _controls(iters=100000): + return {"iters": iters, "chi2_convergence_criteria": 0.001, "x_calculation_step": 0.001} + + +def _rietveld(): + return { + "schema_name": "topas.rietveld", "core_schema_version": "1.0.0", "engine_schema_version": "1.0.0", + "engine_version": "6", + "payload": { + "xrd_data": _xrd(), "fit_range": [2.0, 14.0], "instrument": _instrument(), + "background": { + "chebyshev": {"num_coefficients": 3, "coefficients": [10, 5, 1], "refine_flag": True}, + "One_on_X": P(100.0, True), + "peaks": [{"xo": P(3.2, True), "I": P(50.0, True), "peak_type": "pv", + "parameters": {"pv_fwhm": P(0.8, True), "pv_lor": P(0.5, True)}}], + }, + "phases": {"LaB6": { + "space_group": "P m -3 m", + "unit_cell": {"a": P(4.1569, True), "b": P(4.1569, True), "c": P(4.1569, True), + "alpha": P(90), "beta": P(90), "gamma": P(90)}, + "atoms": { + "La1": {"element": "La", "x": P(0), "y": P(0), "z": P(0), "occupancy": P(1), + "ADP": "Uiso", "Uiso": P(0.005, True)}, + "B1": {"element": "B", "x": P(0.1993, True, 0.15, 0.25), "y": P(0.5), "z": P(0.5), + "occupancy": P(1), "ADP": "Uiso", "Uiso": P(0.006, True)}, + }, + "scale": P(1.5e-6, True), + "peak_broadening": {"size_broadening": {"model": "isotropic", "CS_L": P(300.0, True)}}, + }}, + "refinement_controls": _controls(), + }, + } + + +def _spf(): + instrument = _instrument() + del instrument["geometry"], instrument["corrections"]["Simple_Axial_Model"] + return { + "schema_name": "topas.spf", "core_schema_version": "1.0.0", "engine_schema_version": "1.0.0", + "engine_version": "6", + "payload": { + "xrd_data": _xrd(), "instrument": instrument, + "single_peaks": [{"xo": P(5.0, True), "I": P(10.0, True), "gauss_fwhm": P(0.01, True)}, + {"xo": P(7.0, True), "I": P(5.0, True)}], + "refinement_controls": _controls(), + }, + } + + +def _errors(exc) -> list[tuple]: + return [(e["loc"], e["type"]) for e in exc.value.errors()] + + +def _fails(recipe, loc, kind=None): + with pytest.raises(ValidationError) as exc: + validate_recipe(recipe) + errors = _errors(exc) + assert any(e[0] == loc and (kind is None or e[1] == kind) for e in errors), errors + return errors + + +# --- valid recipes, routing, versions --------------------------------------------------- + + +@pytest.mark.parametrize("build, model", [(_rietveld, TopasRietveldRecipe), (_spf, TopasSpfRecipe)]) +def test_valid_recipe_round_trips(build, model): + m = validate_recipe(build()) + assert isinstance(m, model) + assert validate_recipe(m) is m # idempotent (A50) + assert validate_recipe(m.model_dump(mode="json")) == m + + +def test_is_native_recipe_any_topas_name(): + assert is_native_recipe({"schema_name": "topas.reitveld"}) + assert not is_native_recipe({"schema_name": "GSASII_Rietveld"}) + + +def test_unknown_topas_workflow_reported_at_schema_name(): + r = _rietveld() + r["schema_name"] = "topas.reitveld" + _fails(r, ("schema_name",), "schema_name") + + +def test_engine_version_required(): + r = _rietveld() + del r["engine_version"] + _fails(r, ("engine_version",), "missing") + + +@pytest.mark.parametrize("version", ["7", "5", "six"]) +def test_engine_version_outside_supported_set(version): + r = _rietveld() + r["engine_version"] = version + _fails(r, ("engine_version",)) + + +# --- space groups (A105, C16) ------------------------------------------------------------- + + +def test_space_group_table(): + """The committed table equals the rule over gemmi's canonical names. + + Regenerate after a deliberate change: write ``f"{xhm}\\t{topas_space_group(xhm)}"`` for every + accepted name of ``gemmi.spacegroup_table()`` below the header of ``tests/data/topas_space_groups.txt``. + """ + committed = {} + for line in (DATA / "topas_space_groups.txt").read_text(encoding="utf-8").splitlines(): + if line and not line.startswith("#"): + xhm, sym = line.split("\t") + committed[xhm] = sym + current = {} + for sg in gemmi.spacegroup_table(): + try: + current[sg.xhm()] = topas_space_group(sg.xhm()) + except ValueError: + assert sg.xhm() in TOPAS_UNREADABLE_SETTINGS + assert current == committed + assert len(committed) == 541 and len(TOPAS_UNREADABLE_SETTINGS) == 23 + + +@pytest.mark.parametrize("xhm, sym", [("P m -3 m", "pm-3m"), ("F d -3 m:1", "fd-3m"), ("F d -3 m:2", "fd-3m:2"), + ("R -3 m:H", "r-3m"), ("R -3 m:R", "r-3mr"), ("P 1 21/c 1", "p121/c1")]) +def test_symbol_rule(xhm, sym): + assert topas_symbol(xhm) == sym + + +@pytest.mark.parametrize("xhm", ["C 1 21 1", "I 1 21 1", "C 4 2 21", "B 1 2 1", "A b a m"]) +def test_unreadable_setting_rejected(xhm): + with pytest.raises(ValueError, match="TOPAS cannot express"): + topas_space_group(xhm) + + +# --- TOPAS's fixed default limits (A138, C20) -------------------------------------------- + + +def test_uiso_start_above_topas_beq_limit_rejected(): + r = _rietveld() + r["payload"]["phases"]["LaB6"]["atoms"]["La1"]["Uiso"] = P(21 / EIGHT_PI_SQ, True) + _fails(r, ("payload", "phases", "LaB6", "atoms", "La1", "Uiso"), "topas_default_limit") + + +def test_stated_bound_replaces_topas_limit(): + r = _rietveld() + r["payload"]["phases"]["LaB6"]["atoms"]["La1"]["Uiso"] = P(21 / EIGHT_PI_SQ, True, None, 0.5) + validate_recipe(r) + + +def test_limits_act_only_on_refined_parameters(): + r = _rietveld() + r["payload"]["phases"]["LaB6"]["atoms"]["La1"]["Uiso"] = P(21 / EIGHT_PI_SQ, False) + validate_recipe(r) + + +@pytest.mark.parametrize("path, value", [ + (("phases", "LaB6", "scale"), 1e-12), + (("phases", "LaB6", "peak_broadening", "size_broadening", "CS_L"), 0.2), + (("instrument", "broadening", "parameters", "X"), -0.01), + (("instrument", "corrections", "Simple_Axial_Model", "axial_length_mm"), 60.0), + (("instrument", "corrections", "Zero_Error", "th2_offset"), 2.0), + (("background", "One_on_X"), 0.0), +]) +def test_refined_start_outside_fixed_limit_rejected(path, value): + r = _rietveld() + node = r["payload"] + for key in path[:-1]: + node = node[key] + node[path[-1]] = P(value, True) + _fails(r, ("payload",) + path, "topas_default_limit") + + +def test_refined_cell_length_below_topas_floor_rejected(): + r = _rietveld() + for n in "abc": + r["payload"]["phases"]["LaB6"]["unit_cell"][n] = P(1.2, True) + _fails(r, ("payload", "phases", "LaB6", "unit_cell", "a"), "topas_default_limit") + + +# --- instrument (A140, A141, A143, C26, C30) ---------------------------------------------- + + +def test_lh_required(): + r = _rietveld() + r["payload"]["instrument"]["radiation"]["lg"] = r["payload"]["instrument"]["radiation"].pop("lh") + _fails(r, ("payload", "instrument", "radiation", "lh"), "missing") + + +def test_lg_with_lh_accepted(): + r = _rietveld() + r["payload"]["instrument"]["radiation"]["lg"] = P(0.001) + validate_recipe(r) + + +def test_wavelength_positive(): + r = _rietveld() + r["payload"]["instrument"]["radiation"]["lo"] = P(0.0) + _fails(r, ("payload", "instrument", "radiation", "lo"), "topas_positive") + + +def test_axial_model_needs_rs(): + r = _rietveld() + del r["payload"]["instrument"]["geometry"] + _fails(r, ("payload", "instrument", "geometry", "Rs"), "topas_radius_needed") + + +def test_full_axial_model_needs_rp_and_rs(): + r = _rietveld() + c = r["payload"]["instrument"]["corrections"] + del c["Simple_Axial_Model"] + c["Full_Axial_Model"] = {"filament_length": P(12.0), "sample_length": P(15.0), + "receiving_slit_length": P(12.0), "axial_n_beta": 20} + _fails(r, ("payload", "instrument", "geometry", "Rp"), "topas_radius_needed") + r["payload"]["instrument"]["geometry"]["Rp"] = 217.5 + validate_recipe(r) + + +def test_unused_radius_rejected(): + r = _rietveld() + r["payload"]["instrument"]["geometry"]["Rp"] = 217.5 + _fails(r, ("payload", "instrument", "geometry", "Rp"), "topas_radius_unused") + + +def test_exclusive_corrections(): + r = _rietveld() + r["payload"]["instrument"]["corrections"]["LP_Factor_Synchrotron"] = {"pp": P(0.05), "mono": P(90.0)} + _fails(r, ("payload", "instrument", "corrections", "LP_Factor_Synchrotron"), "topas_exclusive") + + +def test_lp_factor_synchrotron_never_refines_both(): + r = _rietveld() + c = r["payload"]["instrument"]["corrections"] + del c["LP_Factor"] + c["LP_Factor_Synchrotron"] = {"pp": P(0.05, True), "mono": P(90.0, True)} + _fails(r, ("payload", "instrument", "corrections", "LP_Factor_Synchrotron", "mono"), "topas_lp_sync_correlated") + + +def test_capillary_v6_keywords_only(): + r = _rietveld() + r["payload"]["instrument"]["corrections"]["capillary"] = {"diameter_mm": P(0.5), "u_cm_inv": P(10.0), + "beam": "parallel"} + validate_recipe(r) + r["payload"]["instrument"]["corrections"]["capillary"]["beam"] = "convergent" # TOPAS 7 only (C4) + _fails(r, ("payload", "instrument", "corrections", "capillary", "beam")) + + +def test_peak_type_parameter_names(): + r = _rietveld() + params = r["payload"]["instrument"]["broadening"]["parameters"] + del params["Y"] + params["Q"] = P(1.0) + errors = _fails(r, ("payload", "instrument", "broadening", "parameters"), "missing_parameter") + assert (("payload", "instrument", "broadening", "parameters", "Q"), "unexpected_parameter") in errors + + +@pytest.mark.parametrize("peak_type, names", [("PV_Peak_Type", ("ha", "hb", "hc", "lora", "lorb", "lorc")), + ("PVII_Peak_Type", ("ha", "hb", "hc", "ma", "mb", "mc"))]) +def test_other_peak_types(peak_type, names): + r = _rietveld() + r["payload"]["instrument"]["broadening"] = {"peak_type": peak_type, + "parameters": {n: P(0.01) for n in names}} + validate_recipe(r) + + +# --- background, phase, SPF ---------------------------------------------------------------- + + +def test_background_peak_outside_window(): + r = _rietveld() + r["payload"]["background"]["peaks"][0]["xo"] = P(1.5, True) + _fails(r, ("payload", "background", "peaks", 0, "xo"), "outside_fit_window") + + +def test_background_peak_type_parameters(): + r = _rietveld() + r["payload"]["background"]["peaks"][0]["peak_type"] = "spvii" + _fails(r, ("payload", "background", "peaks", 0, "parameters"), "missing_parameter") + + +def test_background_peak_width_positive(): + r = _rietveld() + r["payload"]["background"]["peaks"][0]["parameters"]["pv_fwhm"] = P(0.0) + _fails(r, ("payload", "background", "peaks", 0, "parameters", "pv_fwhm"), "topas_positive") + + +@pytest.mark.parametrize("path", [("background",), ("phases", "LaB6", "peak_broadening")]) +def test_empty_optional_block_rejected(path): + r = _rietveld() + node = r["payload"] + for key in path[:-1]: + node = node[key] + node[path[-1]] = {} + with pytest.raises(ValidationError, match="states nothing"): + validate_recipe(r) + + +@pytest.mark.parametrize("path", [("background",), ("fit_range",), ("instrument", "corrections"), + ("phases", "LaB6", "peak_broadening")]) +def test_optional_block_never_null(path): + r = _rietveld() + node = r["payload"] + for key in path[:-1]: + node = node[key] + node[path[-1]] = None + with pytest.raises(ValidationError, match="must not be null; leave it out instead"): + validate_recipe(r) + + +def test_scale_positive(): + r = _rietveld() + r["payload"]["phases"]["LaB6"]["scale"] = P(0.0) + _fails(r, ("payload", "phases", "LaB6", "scale"), "topas_positive") + + +def test_negative_strain_rejected(): + r = _rietveld() + r["payload"]["phases"]["LaB6"]["peak_broadening"]["strain_broadening"] = {"model": "isotropic", + "Strain_L": P(-0.01)} + _fails(r, ("payload", "phases", "LaB6", "peak_broadening", "strain_broadening", "Strain_L"), "topas_positive") + + +def test_spf_negative_width_rejected(): + r = _spf() + r["payload"]["single_peaks"][0]["lor_fwhm"] = P(-0.01) + _fails(r, ("payload", "single_peaks", 0, "lor_fwhm"), "topas_positive") + + +def test_spf_peak_outside_window(): + r = _spf() + r["payload"]["fit_range"] = [6.0, 14.0] + _fails(r, ("payload", "single_peaks", 0, "xo"), "outside_fit_window") + + +def test_simulation_refines_nothing(): + r = _rietveld() + r["payload"]["refinement_controls"]["iters"] = 0 + errors = _fails(r, ("payload", "phases", "LaB6", "scale"), "simulation_refines") + assert (("payload", "background", "chebyshev", "refine_flag"), "simulation_refines") in errors + + +def test_unreadable_space_group_in_phase(): + r = _rietveld() + r["payload"]["phases"]["LaB6"]["space_group"] = "C 1 21 1" + _fails(r, ("payload", "phases", "LaB6", "space_group")) + + +# --- warnings, counts, JSON Schema --------------------------------------------------------- + + +def test_adp_conversion_warning_per_atom(): + m = validate_recipe(_rietveld()) + warnings = [w for w in collect_warnings(m) if w["code"] == "topas_adp_converted"] + assert [w["field_path"] for w in warnings] == ["payload.phases.LaB6.atoms.La1.Uiso", + "payload.phases.LaB6.atoms.B1.Uiso"] + + +def test_parameters_requested_counts_tie_groups_once(): + # th2_offset, axial, 6 TCHZ, 3 Chebyshev, One_on_X, 4 background peak, cubic cell (1), B1 x, 2 Uiso, + # scale, CS_L + assert parameters_requested(validate_recipe(_rietveld())) == 22 + + +@pytest.mark.parametrize("model", [TopasRietveldRecipe, TopasSpfRecipe]) +def test_json_schema_shows_null_only_where_core_allows_it(model): + schema = model.model_json_schema() + allowed = {"BoundedRefinableParameter", "FitRange", "XRDData"} # core: open bounds, open ends, filename + for name, node in schema["$defs"].items(): + if name not in allowed: + assert "null" not in json.dumps(node), name + + +def test_recipe_dump_is_valid_json_round_trip(): + m = validate_recipe(_spf()) + text = json.dumps(m.model_dump(mode="json")) + assert validate_recipe(json.loads(text)) == m + assert copy.deepcopy(m) == m From 68f792614c5e5b499b9eb54da33ee50586405570 Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 11:07:33 -0400 Subject: [PATCH 04/16] feat(topas): native writer, runner and gateway routing for topas.* (re/05) - native_writer: INP from the validated model only; one TOPAS parameter per symmetry tie group with exact equations (C25); index-based names (D9); macro parameters as prm with stated or TOPAS.INC limits per side (A138), passed to the macros by name; geometry corrections at xdd level, LP and the peak type per str (A148); outputs: results CSV (incl. number_independent_parameters, derived LVol-IB/e0/volume), profile, phase_out reflection lists. - native_run: success judged from fresh output files, not the exit code (C13); standard statistics over exactly the stated window (A131); divergence and missing outputs are EngineExecutionError (A130); warnings topas_parameters_not_varied (A128, C22), topas_parameter_at_limit (Q-L4, C21), topas_phase_contributes_nothing (Q-Z1, C23), topas_adp_converted (D8); background column computed from the refined terms (C17, C18, Q-B3); SPF columns per D13. - gateway: topas.* recipes validate and run natively; a run that executes TOPAS needs a declared TOPAS version equal to the recipe's (A145); EngineVersionError takes an explicit message. The 0.26.0 path is unchanged (A146). - Six hand-written native fixtures with their derivations (A137); 30 native tests; the import-block test covers the native modules. Suite: 2875 passed, 4 skipped. Assisted-by: claude-code:claude-opus-5-5 Assisted-by: claude-code:claude-sonnet-5-5 --- src/powderline/exceptions.py | 5 +- src/powderline/gateways/topas/gateway.py | 84 +- src/powderline/gateways/topas/native_run.py | 423 + .../gateways/topas/native_writer.py | 619 + tests/data/topas/native/README.md | 41 + tests/data/topas/native/drx33_rietveld.json | 12950 +++++++++++++++ tests/data/topas/native/lab6_corrections.json | 12628 +++++++++++++++ .../data/topas/native/lab6_pv_full_axial.json | 12621 +++++++++++++++ tests/data/topas/native/lab6_rietveld.json | 12564 +++++++++++++++ tests/data/topas/native/lab6_spf.json | 13331 ++++++++++++++++ tests/data/topas/native/ties_simulation.json | 12666 +++++++++++++++ tests/test_gateways.py | 10 + tests/test_topas_native.py | 854 + 13 files changed, 78776 insertions(+), 20 deletions(-) create mode 100644 src/powderline/gateways/topas/native_run.py create mode 100644 src/powderline/gateways/topas/native_writer.py create mode 100644 tests/data/topas/native/README.md create mode 100644 tests/data/topas/native/drx33_rietveld.json create mode 100644 tests/data/topas/native/lab6_corrections.json create mode 100644 tests/data/topas/native/lab6_pv_full_axial.json create mode 100644 tests/data/topas/native/lab6_rietveld.json create mode 100644 tests/data/topas/native/lab6_spf.json create mode 100644 tests/data/topas/native/ties_simulation.json create mode 100644 tests/test_topas_native.py diff --git a/src/powderline/exceptions.py b/src/powderline/exceptions.py index ec7aeb2..cab383e 100644 --- a/src/powderline/exceptions.py +++ b/src/powderline/exceptions.py @@ -70,9 +70,10 @@ def __init__(self, *, gateway: str, dependency: str, env: str, class EngineVersionError(PowderLineError): """The installed engine version is outside the gateway's supported range.""" - def __init__(self, *, gateway: str, engine: str, installed: str, supported: str) -> None: + def __init__(self, *, gateway: str, engine: str, installed: str, supported: str, + message: Optional[str] = None) -> None: super().__init__( - f"the {gateway!r} gateway supports {engine} {supported}, but {installed} " + message or f"the {gateway!r} gateway supports {engine} {supported}, but {installed} " "is installed; install a supported version" ) self.gateway = gateway diff --git a/src/powderline/gateways/topas/gateway.py b/src/powderline/gateways/topas/gateway.py index b68e030..bd7a387 100644 --- a/src/powderline/gateways/topas/gateway.py +++ b/src/powderline/gateways/topas/gateway.py @@ -1,41 +1,59 @@ """Engine-free factory for the TOPAS gateway (entry point ``powderline.gateways:topas``). -- **Schema layer** — ``validate`` / ``capabilities``: builds the ``RecipeModel`` - then renders the INP in memory, exactly the check ``validate_only`` runs - today (raises ``TopasTranslationError`` on untranslatable input). -- **Runtime layer** — ``run``: a thin wrapper over - ``powderline.gateways.topas.engine.run_topas_recipe`` (behavior unchanged). +- **Schema layer** — ``validate`` / ``capabilities``: a ``topas.*`` recipe + validates against the native schemas (:mod:`.schema`, re/05); a 0.26.0 + ``GSASII_*`` recipe builds the ``RecipeModel`` and renders the INP in memory, + exactly the check ``validate_only`` runs today (raises + ``TopasTranslationError`` on untranslatable input), until re/07. +- **Runtime layer** — ``run``: a native recipe runs through + :func:`.native_run.run_native`; a 0.26.0 recipe through + ``powderline.gateways.topas.engine.run_topas_recipe`` (unchanged, A146). TOPAS has no Python engine dependency, so ``EngineNotAvailableError`` never -applies: without ``tc.exe`` the run degrades to generate-only, as today. TOPAS -also has no queryable runtime version: the version check uses the *configured* -version (``topas_version`` argument, else ``.powderline_config.yaml`` -``topas.version``) and is skipped when none is configured (A53) — it checks what -the user configured, not the binary. +applies: without ``tc.exe`` a run is generate-only. TOPAS also has no +queryable runtime version (``tc.exe`` carries no version metadata and prints +its banner only to its console window; devkit ``re05-topas6-compat.md`` C29), +so version checks use the **declared** version (``topas_version`` argument, +else ``.powderline_config.yaml`` ``topas.version``): + +- native recipes (A144, A145): a run that will execute TOPAS needs a declared + version, equal to the recipe's ``engine_version`` and within + ``supported_engine_versions``; a missing declaration is an error; +- 0.26.0 recipes (A53, A146): ``ENGINE_VERSION_SPEC``, skipped when none is + configured. """ from __future__ import annotations +from packaging.version import Version + +from powderline.exceptions import EngineVersionError +from powderline.gateways.topas import schema from powderline.registry import Gateway, check_engine_version from powderline.schema import RecipeModel NAME = "topas" -#: Supported TOPAS versions (A41/A44). +#: TOPAS versions of the 0.26.0 translation path (A41/A44; unchanged until re/07, A146). +#: Native ``topas.*`` recipes declare theirs in ``schema.SUPPORTED_ENGINE_VERSIONS`` (A144). ENGINE_VERSION_SPEC = ">=7,<8" -#: Workflows served (0.26.0 schema names until re/05 introduces ``topas.*``). -WORKFLOWS = ("GSASII_Rietveld", "GSASII_SPF") +#: Workflows served: the native schemas, and the 0.26.0 names until re/07 removes them. +WORKFLOWS = (*schema.SCHEMA_NAMES, "GSASII_Rietveld", "GSASII_SPF") def capabilities() -> dict: - return {"name": NAME, "workflows": WORKFLOWS, "engine_version_spec": ENGINE_VERSION_SPEC} + return {"name": NAME, "workflows": WORKFLOWS, "engine_version_spec": ENGINE_VERSION_SPEC, + **schema.DECLARATIONS} def validate(recipe, *, verbose: bool = False): - """Validate a recipe (dict or ``RecipeModel``); return the ``RecipeModel`` (A50, A59). + """Validate a recipe (dict or model); return the validated model (A50, A59). - ``verbose`` is part of the uniform gateway contract; this gateway prints - nothing extra today. + A ``topas.*`` recipe gives its native model (``TopasRietveldRecipe`` / + ``TopasSpfRecipe``); a 0.26.0 one the legacy ``RecipeModel``. ``verbose`` is + part of the uniform gateway contract; this gateway prints nothing extra. """ + if schema.is_native_recipe(recipe): + return schema.validate_recipe(recipe) from powderline.gateways.topas.writer import render_topas model = recipe if isinstance(recipe, RecipeModel) else RecipeModel.model_validate(recipe) @@ -52,14 +70,44 @@ def configured_engine_version(topas_version=None): return _read_topas_config().get("version") +def check_native_engine_version(model, topas_version=None, *, allow_unsupported: bool = False) -> None: + """A145: the declared installed TOPAS version must exist and equal the recipe's ``engine_version``.""" + if allow_unsupported: + return + declared = configured_engine_version(topas_version) + supported = schema.SUPPORTED_ENGINE_VERSIONS + if declared is None: + raise EngineVersionError( + gateway=NAME, engine="TOPAS", installed="undeclared", supported=supported, + message=(f"the TOPAS version to run is not declared: PowderLine cannot read it from tc.exe, so set " + f"topas_version (run argument) or topas.version in .powderline_config.yaml; this recipe is " + f"written for TOPAS {model.engine_version}")) + check_engine_version(gateway=NAME, engine="TOPAS", installed=declared, spec=supported) + if Version(str(declared)) != Version(model.engine_version): + raise EngineVersionError( + gateway=NAME, engine="TOPAS", installed=str(declared), supported=f"=={model.engine_version}", + message=(f"the recipe is written for TOPAS {model.engine_version} (engine_version), but TOPAS " + f"{declared} is declared as installed")) + + def run(recipe, output_dir, *, verbose: bool = False, validate_only: bool = False, topas_dir=None, topas_version=None, allow_unsupported_engine_version: bool = False) -> dict: - """Run through ``run_topas_recipe``; see its docstring for the result dict. + """Run a recipe; see :func:`.native_run.run_native` (native) or ``run_topas_recipe`` (0.26.0). ``allow_unsupported_engine_version`` is the test-only bypass of the engine version check (A53); the check is skipped for ``validate_only``. """ + if schema.is_native_recipe(recipe): + from powderline.gateways.topas import native_run + + model = schema.validate_recipe(recipe) # the model validated from the user's recipe (A115) + if validate_only: + return native_run.run_native_validate(model) + return native_run.run_native( + model, output_dir, topas_dir=topas_dir, topas_version=topas_version, + engine_version_check=lambda _tc: check_native_engine_version( + model, topas_version, allow_unsupported=allow_unsupported_engine_version)) if not validate_only: version = configured_engine_version(topas_version) if version is not None: diff --git a/src/powderline/gateways/topas/native_run.py b/src/powderline/gateways/topas/native_run.py new file mode 100644 index 0000000..ad998e9 --- /dev/null +++ b/src/powderline/gateways/topas/native_run.py @@ -0,0 +1,423 @@ +"""Run a native ``topas.*`` recipe and build the standard result (re/05; draft rev 3 §9-§11, A145-A148). + +Steps: write the INP and ``.xye`` (:mod:`.native_writer`), run ``tc.exe`` with +the TOPAS folder as working directory, read the files the INP asked TOPAS to +write, and build the result dict every gateway returns. + +TOPAS 6 facts this module is built on (devkit ``re05-topas6-compat.md``): + +- the exit code says nothing: 3221226324 on success too (C13), so success is + judged from **fresh expected output files** (written during this run); +- TOPAS's messages go to the console window only (C14), so everything + reported comes from those files; +- ``Get(bkg)`` is 0 (C17): the background column is computed here from the + refined terms (C18 basis; background peaks per A147 Q-B3); +- ``_LIMIT_`` markers are unreliable (C21): limit hits are checked here + against the fixed limits the writer recorded (A147 Q-L4); +- a non-finite term silently zeroes a phase (C23): a phase whose calculated + intensities are all zero gets an informative warning, never an error + (A147 Q-Z1). +""" + +from __future__ import annotations + +import csv +import math +import subprocess +import time +import uuid +from pathlib import Path + +import numpy as np +import pandas as pd + +from powderline import reports +from powderline.exceptions import EngineExecutionError, StructuredWarning +from powderline.fitstats import compute_fit_statistics +from powderline.gateways.topas.native_writer import CHEBYSHEV_NAME, NativeInput, render_native +from powderline.gateways.topas.roundtrip import PEAK_LIST_COLUMNS, parse_peak_list, parse_results_csv +from powderline.gateways.topas.runner import discover_tc_exe +from powderline.gateways.topas.schema import TopasRietveldRecipe +from powderline.schema_core import collect_warnings, parameters_requested + +#: Columns of ``spf_peaks`` for ``topas.spf`` (A147 D13): core's shared columns, then TOPAS's. +SPF_COLUMNS = ("position_2theta", "position_2theta_esd", "intensity", "intensity_esd", + "gauss_fwhm", "gauss_fwhm_esd", "lor_fwhm", "lor_fwhm_esd", + "fwhm", "fwhm_esd", "integral_breadth", "integral_breadth_esd") +SPF_DIAG_COLUMNS = ("peak_index", "position_2theta", "status", "notes") +SPF_REPORT = "single_peaks_report.csv" +#: A final value within this relative distance of a fixed limit is a limit hit (A147 Q-L4). +LIMIT_HIT_RTOL = 1e-6 + + +def default_base_name(output_dir) -> str: + """``examples//output`` -> ````; otherwise ``topas`` (as the 0.26.0 path).""" + out = Path(output_dir) + return out.parent.name if out.name == "output" and out.parent.name else "topas" + + +def write_input(model, output_dir, base_name: str | None = None) -> NativeInput: + """Render and write ``.inp`` and ``.xye`` (UTF-8, LF); return the writer's map.""" + out = Path(output_dir) + out.mkdir(parents=True, exist_ok=True) + native = render_native(model, base_name or default_base_name(out)) + base = native.results_file[: -len("_results.csv")] + (out / f"{base}.inp").write_text(native.inp_text, encoding="utf-8", newline="\n") + (out / f"{base}.xye").write_text(native.xye_text, encoding="utf-8", newline="\n") + return native + + +def run_tc(tc: Path, inp: Path, runner=subprocess.run) -> None: + """Run ``tc ""`` in the TOPAS folder. The exit code is not used (C13).""" + runner([str(tc), str(inp)], cwd=str(tc.parent), capture_output=True) + + +def _fresh(path: Path, started: float) -> bool: + return path.is_file() and path.stat().st_mtime >= started - 1.0 + + +def run_native(model, output_dir, *, base_name: str | None = None, topas_dir=None, topas_version=None, + engine_version_check=None, runner=subprocess.run, warnings_from=None) -> dict: + """Generate, run and read back one native recipe; return the standard result dict. + + ``warnings_from`` is the model validated from the user's recipe (A115); by + default ``model`` itself. ``engine_version_check(tc_path)`` is called only + when TOPAS will actually run (A145); without ``tc.exe`` the run is + generate-only, as on the 0.26.0 path. + """ + started = time.time() + out = Path(output_dir) + native = write_input(model, out, base_name) + base = native.results_file[: -len("_results.csv")] + validated_warnings = collect_warnings(warnings_from if warnings_from is not None else model) + + tc = discover_tc_exe(topas_dir, topas_version) + if tc is None: + return _empty_result(out, success=False, method="topas_generate_only", elapsed=time.time() - started, + simulation=native.simulation, warnings=validated_warnings, + error=f"tc.exe not found: wrote {base}.inp and {base}.xye only (set topas_dir or " + ".powderline_config.yaml topas.dir to run TOPAS)") + if engine_version_check is not None: + engine_version_check(tc) + run_started = time.time() + run_tc(tc, out / f"{base}.inp", runner=runner) + missing = [f for f in (native.results_file, native.profile_file, *native.phase_files.values()) + if not _fresh(out / f, run_started)] + if missing: + raise EngineExecutionError( + f"TOPAS stopped without writing its results ({', '.join(missing)} missing or not updated in {out}). " + "TOPAS reports the reason only in its console window; run the INP in a terminal to see it. The " + f"expanded input is in {tc.parent / 'tc.log'}.") + return build_result(model, native, out, validated_warnings, elapsed=time.time() - started) + + +# --- reading TOPAS's files -------------------------------------------------------------- + + +def _read_profile(path: Path) -> np.ndarray: + rows = [[float(tok) for tok in line.split()] for line in path.read_text(encoding="utf-8").splitlines() + if line.strip()] + arr = np.array(rows, dtype=float).reshape(-1, 3) + return arr + + +def _diverged(what: str) -> EngineExecutionError: + return EngineExecutionError(f"the refinement diverged: {what} is not finite (A130)") + + +def build_result(model, native: NativeInput, out: Path, validated_warnings: list, *, elapsed: float) -> dict: + """The result dict from the files TOPAS wrote (tested without TOPAS from recorded files).""" + p = model.payload + stats, values = parse_results_csv((out / native.results_file).read_text(encoding="utf-8")) + for name, (v, e) in values.items(): + if v is None: + raise _diverged(f"{name} in {native.results_file}") + profile = _read_profile(out / native.profile_file) + if not np.isfinite(profile).all(): + raise _diverged(f"the calculated pattern in {native.profile_file}") + + # standard statistics over exactly the stated window (A131), the recipe's weights, TOPAS's Ycalc + tth = np.asarray(p.xrd_data.tth, dtype=float) + yobs = np.asarray(p.xrd_data.Itth, dtype=float) + w = np.asarray(p.xrd_data.Itth_weights, dtype=float) + lo, hi = p.window() + mask = (tth >= lo) & (tth <= hi) + ycalc = np.full_like(tth, np.nan) + idx = np.searchsorted(tth, profile[:, 0]) + idx = np.clip(idx, 0, len(tth) - 1) + near = np.abs(tth[idx] - profile[:, 0]) <= 1e-6 * np.maximum(np.abs(tth[idx]), 1.0) + ycalc[idx[near]] = profile[near, 2] + lacking = mask & (w > 0) & ~np.isfinite(ycalc) + if lacking.any(): + raise EngineExecutionError(f"TOPAS did not calculate {int(lacking.sum())} weighted point(s) of the stated " + f"fit window [{lo}, {hi}] (first at {tth[lacking][0]})") + ycalc_used = np.where(np.isfinite(ycalc), ycalc, 0.0) + varied = int(round(values.get("number_independent_parameters", (0, None))[0])) + fs = compute_fit_statistics(yobs, ycalc_used, w, varied, mask=mask) + undefined = lambda x: None if x is None or not math.isfinite(x) else float(x) # noqa: E731 + requested = parameters_requested(model) + + warnings = list(validated_warnings) + if varied < requested: + warnings.append(StructuredWarning( + code="topas_parameters_not_varied", + message=(f"the recipe requests {requested} independently refined parameter(s) but TOPAS varied " + f"{varied}: a flagged parameter that does not affect the pattern is not refined (C22)"), + field_path=None)) + warnings += _limit_hits(native, values) + + refined_rows = _refined_rows(model, native, values) + unit_cells, peak_lists = {}, {} + if isinstance(model, TopasRietveldRecipe): + for i, name in enumerate(p.phases, start=1): + unit_cells[name] = _cell_rows(model, i, name, values) + peak_lists[name] = parse_peak_list((out / native.phase_files[name]).read_text(encoding="utf-8"), name) + if not any(r["I_after_scale_pks"] != 0 for r in peak_lists[name]): + warnings.append(StructuredWarning( + code="topas_phase_contributes_nothing", + message=(f"phase {name!r} contributes nothing to the calculated pattern (all its calculated " + "intensities are zero): its scale is 0, or TOPAS discarded a calculation that was " + "not finite (TOPAS does not report that, C23)"), + field_path=f"payload.phases.{name}")) + spf_rows, spf_diag = _spf_rows(model, native, values) if not isinstance(model, TopasRietveldRecipe) else ([], []) + + wavelength = _final(native, values, "lam_lo", p.instrument.radiation.lo.value) + bkg = _background(model, native, values, profile[:, 0]) + profile_rows = [] + for x, yo, yc, yb in zip(profile[:, 0], profile[:, 1], profile[:, 2], bkg): + i = int(np.searchsorted(tth, x)) + weight = w[min(i, len(w) - 1)] + s = math.sin(math.radians(x / 2)) + profile_rows.append({"two_theta": x, "y_obs": yo, "y_weights": weight, "y_calc": yc, "y_diff": yo - yc, + "y_bkg": yb, "q_values": 4 * math.pi * s / wavelength, + "d_spacings": wavelength / (2 * s) if s else math.inf}) + + reports.write_refined_parameters(out, refined_rows) + reports.write_fit_profile(out, profile_rows) + for name, rows in unit_cells.items(): + reports.write_unit_cell_report(out, name, rows) + for name, rows in peak_lists.items(): + reports.write_peak_list_report(out, name, rows, PEAK_LIST_COLUMNS) + if spf_rows: + with open(out / SPF_REPORT, "w", encoding="utf-8", newline="\n") as fh: + writer = csv.DictWriter(fh, fieldnames=SPF_COLUMNS, lineterminator="\n") + writer.writeheader() + writer.writerows(spf_rows) + + return { + "success": True, + "run_id": str(uuid.uuid4()), + "rwp": undefined(fs.rwp), + "r_exp": undefined(fs.rexp), + "gof": undefined(fs.gof), + "chi2_red": undefined(fs.chi2_red), + "simulation_mode": native.simulation, + "engine_details": { + "engine": "TOPAS", + "engine_version": model.engine_version, + "rwp": stats.get("r_wp"), + "r_exp": stats.get("r_exp"), + "gof": stats.get("gof"), + "n_points": fs.n_points, + "parameters_requested": requested, + "parameters_varied": varied, + }, + "warnings": warnings, + "elapsed_time": elapsed, + "method": "topas_simulation" if native.simulation else "topas", + "output_files": sorted(str(f) for f in out.glob("*") if f.is_file()), + "fit_profile": pd.DataFrame(profile_rows, columns=list(reports.FIT_PROFILE_COLUMNS)), + "unit_cell_data": {k: pd.DataFrame(v, columns=list(reports.UNIT_CELL_COLUMNS)) for k, v in unit_cells.items()}, + "peak_list_data": {k: pd.DataFrame(v, columns=list(PEAK_LIST_COLUMNS)) for k, v in peak_lists.items()}, + "refined_parameters": pd.DataFrame(refined_rows, columns=list(reports.REFINED_PARAMETERS_COLUMNS)), + "spf_peaks": pd.DataFrame(spf_rows, columns=list(SPF_COLUMNS)) if spf_rows else pd.DataFrame(), + "spf_convergence_diagnostics": (pd.DataFrame(spf_diag, columns=list(SPF_DIAG_COLUMNS)) if spf_diag + else pd.DataFrame()), + "error": None, + "traceback": None, + } + + +def _empty_result(out: Path, *, success: bool, method: str, elapsed: float, simulation: bool, warnings: list, + error=None) -> dict: + return { + "success": success, "run_id": str(uuid.uuid4()), "rwp": None, "r_exp": None, "gof": None, + "chi2_red": None, "simulation_mode": simulation, "engine_details": {}, "warnings": warnings, + "elapsed_time": elapsed, "method": method, + "output_files": sorted(str(f) for f in out.glob("*") if f.is_file()), + "fit_profile": pd.DataFrame(), "unit_cell_data": {}, "peak_list_data": {}, + "refined_parameters": pd.DataFrame(columns=list(reports.REFINED_PARAMETERS_COLUMNS)), + "spf_peaks": pd.DataFrame(), "spf_convergence_diagnostics": pd.DataFrame(), + "error": error, "traceback": None, + } + + +def validate_only_result(model, validated_warnings: list) -> dict: + """The ``validate_only`` summary (the 0.26.0 shape plus native keys).""" + p = model.payload + return { + "success": True, "rwp": None, "elapsed_time": 0.0, "method": "validate_only", + "schema_name": model.schema_name, "engine_schema_version": model.engine_schema_version, + "engine_version": model.engine_version, + "phases": len(p.phases) if isinstance(model, TopasRietveldRecipe) else 0, + "iters": p.refinement_controls.iters, "simulation_mode": p.refinement_controls.iters == 0, + "warnings": validated_warnings, + } + + +# --- result pieces ------------------------------------------------------------------------ + + +def _final(native: NativeInput, values: dict, name: str, fallback: float) -> float: + """A parameter's value after the run (TOPAS units): refined value, else the recipe's.""" + return values[name][0] if name in values else fallback + + +def _limit_hits(native: NativeInput, values: dict) -> list: + found = [] + for name, info in native.params.items(): + if not info.refined or name not in values: + continue + v = values[name][0] + for side, lim, source in zip(("min", "max"), info.limits, info.limit_source): + if lim is None: + continue + tol = LIMIT_HIT_RTOL * abs(lim) if lim != 0 else 1e-12 + if abs(v - lim) <= tol: + whose = "the recipe's stated bound" if source == "stated" else "TOPAS's default limit" + found.append(StructuredWarning( + code="topas_parameter_at_limit", + message=(f"{info.descriptive} ended at its {side} limit {lim:g} ({whose}): the refinement " + "may have been stopped by the limit"), + field_path=info.path)) + return found + + +def _refined_rows(model, native: NativeInput, values: dict) -> list[dict]: + phases = list(model.payload.phases) if isinstance(model, TopasRietveldRecipe) else [] + rows = [] + for name, info in list(native.params.items()) + list(native.derived.items()): + if info.category in ("cell_volume",) or name not in values: + continue + if info.category != "derived" and not info.refined: + continue + v, e = values[name] + atoms = list(model.payload.phases[info.phase].atoms) if info.phase in phases else [] + rows.append({ + "parameter_name": name, "descriptive_name": info.descriptive, "phase_name": info.phase, + "phase_idx": phases.index(info.phase) if info.phase in phases else None, + "atom_name": info.atom, "atom_idx": atoms.index(info.atom) if info.atom in atoms else None, + "value": v / info.scale, "esd": None if e is None else e / info.scale, "category": info.category, + }) + return rows + + +def _cell_rows(model, i: int, name: str, values: dict) -> list[dict]: + """a..gamma and volume: tied members take their group's refined value and ESD, fixed ones the model's.""" + from powderline.symmetry import cell_tie_groups + + phase = model.payload.phases[name] + ties = cell_tie_groups(phase.space_group) + rep = {m: g.members[0] for g in ties.groups for m in g.members} + rows = [] + for member in ("a", "b", "c", "alpha", "beta", "gamma"): + key = f"p{i}_cell_{rep.get(member, member)}" + if member not in ties.fixed and key in values: + v, e = values[key] + else: + v, e = getattr(phase.unit_cell, member).value, 0.0 + rows.append({"parameter": member, "value": v, "esd": e}) + vol = values.get(f"p{i}_volume") + rows.append({"parameter": "volume", "value": None if vol is None else vol[0], + "esd": None if vol is None else vol[1]}) + return rows + + +def _spf_rows(model, native: NativeInput, values: dict) -> tuple[list[dict], list[dict]]: + rows, diag = [], [] + for i, peak in enumerate(model.payload.single_peaks, start=1): + row = {} + for col, field_, recipe in (("position_2theta", "xo", peak.xo), ("intensity", "I", peak.I), + ("gauss_fwhm", "gauss_fwhm", peak.gauss_fwhm), + ("lor_fwhm", "lor_fwhm", peak.lor_fwhm), + ("fwhm", "fwhm", None), ("integral_breadth", "integral_breadth", None)): + key = f"spf{i}_{field_}" + if key in values: + row[col], row[f"{col}_esd"] = values[key] + elif recipe is not None: + row[col], row[f"{col}_esd"] = recipe.value, None + else: + row[col], row[f"{col}_esd"] = None, None + rows.append(row) + hits = [w for w in _limit_hits(native, values) if w["field_path"].startswith(f"payload.single_peaks.{i - 1}.")] + if hits: + diag.append({"peak_index": i - 1, "position_2theta": row["position_2theta"], "status": "at_limit", + "notes": "; ".join(w["message"] for w in hits)}) + return rows, diag + + +# --- background column (A147 Q-B3; C17, C18) ------------------------------------------------ + + +def _background(model, native: NativeInput, values: dict, x: np.ndarray) -> np.ndarray: + """Chebyshev (T_n over the calculated window, C18) + One_on_X + background peaks at the run's values. + + Background peaks are unit-area pv / split-pv / split-PVII shapes times ``I`` + at ``xo`` + zero error; the xdd-level axial and capillary convolutions are + not applied to this column (the fit itself has them). + """ + bg = model.payload.background + y = np.zeros_like(x) + if bg is None or len(x) == 0: + return y + if bg.chebyshev is not None: + coeffs = [_final(native, values, f"{CHEBYSHEV_NAME}_bkg{n}__", c) for n, c in enumerate(bg.chebyshev.coefficients)] + t = (2 * x - (x[0] + x[-1])) / (x[-1] - x[0]) if x[-1] != x[0] else np.zeros_like(x) + y += np.polynomial.chebyshev.chebval(t, coeffs) + if bg.One_on_X is not None: + y += _final(native, values, "oox", bg.One_on_X.value) / x + corr = model.payload.instrument.corrections + zero = 0.0 + if corr is not None and corr.Zero_Error is not None: + zero = _final(native, values, "ze_th2_offset", corr.Zero_Error.th2_offset.value) + for i, pk in enumerate(bg.peaks or [], start=1): + v = lambda n, rec: _final(native, values, f"bkpk{i}_{n}", rec.value) # noqa: E731 + pos = v("xo", pk.xo) + zero + area = v("I", pk.I) + prm = {n: v(n, rec) for n, rec in pk.parameters.items()} + y += area * _peak_shape(pk.peak_type, prm, x - pos) + return y + + +def _pv(dx, fwhm, eta): + g = (2 / fwhm) * math.sqrt(math.log(2) / math.pi) * np.exp(-4 * math.log(2) * dx ** 2 / fwhm ** 2) + lor = (2 / (math.pi * fwhm)) / (1 + 4 * dx ** 2 / fwhm ** 2) + return eta * lor + (1 - eta) * g + + +def _pvii_unit_height(dx, fwhm, m): + return (1 + 4 * (2 ** (1 / m) - 1) * dx ** 2 / fwhm ** 2) ** (-m) + + +def _pvii_half_area(fwhm, m): + """Area of one half of a unit-height Pearson VII.""" + return 0.5 * fwhm * math.sqrt(math.pi) * math.gamma(m - 0.5) / (2 * math.sqrt(2 ** (1 / m) - 1) * math.gamma(m)) + + +def _peak_shape(kind: str, prm: dict, dx: np.ndarray) -> np.ndarray: + """Unit-area peak (TR p. 39, Tables 6.1/6.2): split halves meet at the peak (one height).""" + if kind == "pv": + return _pv(dx, prm["pv_fwhm"], prm["pv_lor"]) + if kind == "spv": + f1, f2 = 2 * prm["spv_h1"], 2 * prm["spv_h2"] + h1, h2 = _pv(0.0, f1, prm["spv_l1"]), _pv(0.0, f2, prm["spv_l2"]) + shape = np.where(dx < 0, _pv(dx, f1, prm["spv_l1"]) / h1, _pv(dx, f2, prm["spv_l2"]) / h2) + return shape / (0.5 / h1 + 0.5 / h2) + f1, f2 = 2 * prm["h1"], 2 * prm["h2"] + shape = np.where(dx < 0, _pvii_unit_height(dx, f1, prm["m1"]), _pvii_unit_height(dx, f2, prm["m2"])) + return shape / (_pvii_half_area(f1, prm["m1"]) + _pvii_half_area(f2, prm["m2"])) + + +def run_native_validate(model, warnings_from=None) -> dict: + """``validate_only`` for a native recipe.""" + return validate_only_result(model, collect_warnings(warnings_from if warnings_from is not None else model)) diff --git a/src/powderline/gateways/topas/native_writer.py b/src/powderline/gateways/topas/native_writer.py new file mode 100644 index 0000000..b328098 --- /dev/null +++ b/src/powderline/gateways/topas/native_writer.py @@ -0,0 +1,619 @@ +"""TOPAS INP writer for native ``topas.rietveld`` / ``topas.spf`` recipes (re/05; draft rev 3, A138-A148). + +Pure: a validated model in, INP and ``.xye`` text out (no I/O, no TOPAS). Every +value comes from the validated model, never from recipe text (A39, A115, +A121). The 0.26.0 writer (:mod:`.writer`) is separate and unchanged (A146). + +Emission rules: + +- **One TOPAS parameter per symmetry tie group (A94):** the group's first + member carries the parameter; other members are equations from core's exact + affine relations (``b = Get(a);``, ``y = -p1_a3_x + 1/2;``, + ``u12 = p1_a3_u22/2;``); symmetry-fixed values are constants, ``= 1/3;`` + where no exact decimal exists (EB-08). Identical to constants on TOPAS 6 (C25). +- **Names are index-based** (``p1_a3_x``, ``inst_U``, ``bkpk2_xo``; D9), so + phase and atom names can never compose into one another (EB-49). +- **Bounds (A138):** keyword parameters (cell, scale, sites, ``lam``, peaks) + carry only the stated sides; TOPAS keeps its own default on the other side + (C20). Macro parameters (peak type, LP, ``One_on_X``, ``Zero_Error``, + ``Simple_Axial_Model``, CS/Strain) are declared as ``prm`` with explicit + limits, stated or TOPAS.INC's own expression per side, and passed to the + macro by name (``CV(c, v)`` takes ``v`` when ``c`` is blank), so their + limits are exactly the stated or the default ones. +- **Scope (A148):** geometry corrections at the xdd level (every peak); + Lorentz-polarisation and the instrument peak type in each ``str``; the + instrument peak type also in each SPF peak. +- **Outputs:** a results CSV (TOPAS's R values, the independent-parameter + count, every refined parameter and derived value with its ESD), the profile + (X, Yobs, Ycalc; no ``Get(bkg)``, which is 0 on TOPAS 6, C17), and one + ``phase_out`` reflection list per phase. +""" + +from __future__ import annotations + +import math +from dataclasses import dataclass, field +from fractions import Fraction +from typing import Optional + +from powderline.gateways.topas.conversions import fmt +from powderline.gateways.topas.schema import ( + EIGHT_PI_SQ, + KEYWORD_LIMITS, + PEAK_TYPES, + TopasRietveldRecipe, + TopasSpfRecipe, + topas_space_group, +) +from powderline.schema_core import BoundedRefinableParameter +from powderline.symmetry import analyze_site, cell_tie_groups, coupling_groups + +P = BoundedRefinableParameter + +RESULTS_SUFFIX = "_results.csv" +PROFILE_SUFFIX = "_profile.txt" +CHEBYSHEV_NAME = "bkg" # TOPAS names the coefficients bkg_bkg0__, bkg_bkg1__, ... + +_ANGLE_KEYWORD = {"alpha": "al", "beta": "be", "gamma": "ga"} + +#: TOPAS.INC default limits of a refined macro parameter: (min, max, extra attributes); expressions in TOPAS syntax. +MACRO_DEFAULTS = { + "tchz_uvwz": ("= Max(-1, Val-.1);", "= Min(2, Val+.1);", "del 1.0e-4"), + "tchz_xy": ("= Max(0.0001, Val-.1);", "= Min(2, Val+.1);", "del 1.0e-4"), + "pv_h": ("0.0001", "= 2 Val + .1;", "del 0.001"), + "pv_lora": ("0.0001", "1", "del 0.001"), + "pvii_h": ("0.0001", "1", ""), + "pvii_ma": ("0.0001", "20", ""), + "pvii_mbc": ("0.0001", "5", ""), + "cs": ("0.3", "= Min(Val 2 + .3, 10000);", ""), + "strain": ("0.0001", "5", ""), + "one_on_x": ("0.0001", None, ""), + "lp": ("0.0001", "90", ""), + "lp_pp": ("0.0000001", "1.0", ""), + "lp_mono": ("0.0000001", "90.0", ""), + "simple_axial": ("0.0001", "50", ""), + "zero_error": ("= Max(Val - 20 Yobs_dx_at(X1), -100 Yobs_dx_at(X1));", + "= Min(Val + 20 Yobs_dx_at(X2), 100 Yobs_dx_at(X2));", "del = .01 Yobs_dx_at(X1);"), +} + +_PEAK_TYPE_KIND = { + "TCHZ_Peak_Type": {"U": "tchz_uvwz", "V": "tchz_uvwz", "W": "tchz_uvwz", "Z": "tchz_uvwz", + "X": "tchz_xy", "Y": "tchz_xy"}, + "PV_Peak_Type": {"ha": "pv_h", "hb": "pv_h", "hc": "pv_h", "lora": "pv_lora", "lorb": "pv_h", "lorc": "pv_h"}, + "PVII_Peak_Type": {"ha": "pvii_h", "hb": "pvii_h", "hc": "pvii_h", "ma": "pvii_ma", "mb": "pvii_mbc", + "mc": "pvii_mbc"}, +} + + +@dataclass +class ParamInfo: + """One named TOPAS parameter and where it comes from.""" + + path: str # recipe field path, e.g. "payload.phases.LaB6.atoms.La1.Uiso" + category: str # report category + descriptive: str + refined: bool + phase: Optional[str] = None + atom: Optional[str] = None + scale: float = 1.0 # recipe value = TOPAS value / scale (beq: scale 8 pi^2) + limits: tuple = (None, None) # fixed limits after the run: stated bound, else TOPAS's fixed default + limit_source: tuple = (None, None) # per side: "stated", "TOPAS" or None (no fixed limit) + + +@dataclass +class NativeInput: + """What the writer produced: INP and ``.xye`` text, and the map back to the recipe.""" + + inp_text: str + xye_text: str + dropped_points: int + params: dict = field(default_factory=dict) # TOPAS name -> ParamInfo + derived: dict = field(default_factory=dict) # TOPAS name -> ParamInfo (LVol-IB, e0, SPF totals) + phase_files: dict = field(default_factory=dict) # phase name -> reflection-list file name + results_file: str = "" + profile_file: str = "" + simulation: bool = False + + +def frac_text(value: Fraction) -> str: + """A rational constant as TOPAS text: ``1/3``, ``-1/2``, ``0``.""" + if value.denominator == 1: + return str(value.numerator) + return f"{value.numerator}/{value.denominator}" + + +def affine_text(k: Fraction, rep: str, c: Fraction) -> str: + """``k*rep + c`` in TOPAS syntax, e.g. ``-p1_a3_x + 1/2``, ``2*p1_a3_x``, ``p1_a3_u22/2``.""" + if k == 1: + term = rep + elif k == -1: + term = f"-{rep}" + elif k.denominator == 1: + term = f"{k.numerator}*{rep}" + elif k.numerator == 1: + term = f"{rep}/{k.denominator}" + elif k.numerator == -1: + term = f"-{rep}/{k.denominator}" + else: + term = f"{frac_text(k)}*{rep}" + if c == 0: + return term + return f"{term} {'+' if c > 0 else '-'} {frac_text(abs(c))}" + + +class _Writer: + def __init__(self, model, base_name: str): + self.model = model + self.base = base_name + self.p = model.payload + self.out = NativeInput(inp_text="", xye_text="", dropped_points=0, + results_file=f"{base_name}{RESULTS_SUFFIX}", + profile_file=f"{base_name}{PROFILE_SUFFIX}", + simulation=self.p.refinement_controls.iters == 0) + self.lines: list[str] = [] + + # --- tokens ------------------------------------------------------------------ + + def _register(self, name: str, info: ParamInfo) -> None: + if name in self.out.params or name in self.out.derived: + raise AssertionError(f"duplicate TOPAS parameter name {name!r}") # D9: names are index-based + self.out.params[name] = info + + def keyword_token(self, name: str, p: P, info: ParamInfo, scale: float = 1.0, + default: tuple = (None, None)) -> str: + """``name value [min X] [max Y]`` (``!name`` when fixed); only the stated sides (A138).""" + info.scale = scale + info.refined = p.refine_flag + lo = p.min * scale if p.min is not None else None + hi = p.max * scale if p.max is not None else None + info.limits = (lo if lo is not None else default[0], hi if hi is not None else default[1]) + info.limit_source = _sources((lo, hi), info.limits) + self._register(name, info) + text = f"{name if p.refine_flag else '!' + name} {fmt(p.value * scale)}" + if p.refine_flag: + if lo is not None: + text += f" min {fmt(lo)}" + if hi is not None: + text += f" max {fmt(hi)}" + return text + + def prm_line(self, name: str, p: P, info: ParamInfo, kind: str, indent: str = "") -> str: + """``prm name value min .. max ..`` for a macro parameter: stated or TOPAS.INC limits per side.""" + dmin, dmax, extra = MACRO_DEFAULTS[kind] + info.refined = p.refine_flag + fixed = {k: v for k, v in (("min", dmin), ("max", dmax))} + info.limits = (p.min if p.min is not None else _number(dmin), + p.max if p.max is not None else _number(dmax)) + info.limit_source = _sources((p.min, p.max), info.limits) + self._register(name, info) + if not p.refine_flag: + return f"{indent}prm !{name} {fmt(p.value)}" + parts = [f"{indent}prm {name} {fmt(p.value)}"] + for side, stated in (("min", p.min), ("max", p.max)): + if stated is not None: + parts.append(f"{side} {fmt(stated)}") + elif fixed[side] is not None: + expr = fixed[side] + parts.append(f"{side} {expr}" if not expr.startswith("=") else f"{side} {expr}") + if extra: + parts.append(extra) + return " ".join(parts) + + # --- top --------------------------------------------------------------------- + + def render(self) -> NativeInput: + p = self.p + c = p.refinement_controls + schema = self.model.schema_name + self.lines += [ + f"' Generated by PowderLine from a {schema} recipe (topas engine schema " + f"{self.model.engine_schema_version}, TOPAS {self.model.engine_version})", + f"iters {c.iters}", + ] + if not self.out.simulation: + self.lines.append("do_errors") + self.lines += [f"chi2_convergence_criteria {fmt(c.chi2_convergence_criteria)}", ""] + self._instrument_prms() + self.lines.append(f'xdd "{self.base}.xye" xye_format') + self.lines.append(f" x_calculation_step {fmt(c.x_calculation_step)}") + if p.fit_range is not None: + if p.fit_range.min is not None: + self.lines.append(f" start_X {fmt(p.fit_range.min)}") + if p.fit_range.max is not None: + self.lines.append(f" finish_X {fmt(p.fit_range.max)}") + self._geometry_and_corrections() + self._emission() + self._background() + if isinstance(self.model, TopasRietveldRecipe): + for i, (name, phase) in enumerate(p.phases.items(), start=1): + self._phase(i, name, phase) + else: + for i, peak in enumerate(p.single_peaks, start=1): + self._single_peak(i, peak) + self._outputs() + self.out.inp_text = "\n".join(self.lines) + "\n" + self.out.xye_text, self.out.dropped_points = render_xye(p.xrd_data) + return self.out + + def _instrument_prms(self) -> None: + """Global prms shared by every str / SPF peak: the peak type and Lorentz-polarisation (A148).""" + b = self.p.instrument.broadening + self.lines.append(f"' instrument peak type: {b.peak_type}") + for name in PEAK_TYPES[b.peak_type]: + info = ParamInfo(path=f"payload.instrument.broadening.parameters.{name}", + category="instrument_broadening", descriptive=f"instrument_{name}", refined=False) + self.lines.append(self.prm_line(f"inst_{name}", b.parameters[name], info, + _PEAK_TYPE_KIND[b.peak_type][name])) + corr = self.p.instrument.corrections + if corr is not None and corr.LP_Factor is not None: + info = ParamInfo(path="payload.instrument.corrections.LP_Factor.monochromator_angle", + category="instrument_correction", descriptive="LP_Factor_monochromator_angle", + refined=False) + self.lines.append(self.prm_line("lp_monochromator_angle", corr.LP_Factor.monochromator_angle, info, "lp")) + if corr is not None and corr.LP_Factor_Synchrotron is not None: + for field_, kind in (("pp", "lp_pp"), ("mono", "lp_mono")): + info = ParamInfo(path=f"payload.instrument.corrections.LP_Factor_Synchrotron.{field_}", + category="instrument_correction", descriptive=f"LP_Factor_Synchrotron_{field_}", + refined=False) + self.lines.append(self.prm_line(f"lps_{field_}", getattr(corr.LP_Factor_Synchrotron, field_), + info, kind)) + self.lines.append("") + + def _peak_type_call(self) -> str: + b = self.p.instrument.broadening + args = ", ".join(f", inst_{n}" for n in PEAK_TYPES[b.peak_type]) + return f"{b.peak_type}({args})" + + def _lp_call(self) -> Optional[str]: + corr = self.p.instrument.corrections + if corr is None: + return None + if corr.LP_Factor is not None: + return "LP_Factor(, lp_monochromator_angle)" + if corr.LP_Factor_Synchrotron is not None: + return "LP_Factor_Synchrotron(, lps_pp, , lps_mono)" + return None + + def _geometry_and_corrections(self) -> None: + g, corr = self.p.instrument.geometry, self.p.instrument.corrections + if g is not None: + radii = " ".join(f"{n} {fmt(getattr(g, n))}" for n in ("Rp", "Rs") if getattr(g, n) is not None) + self.lines.append(f" {radii}") + if corr is None: + return + base = "payload.instrument.corrections" + if corr.Zero_Error is not None: + info = ParamInfo(path=f"{base}.Zero_Error.th2_offset", category="instrument_correction", + descriptive="Zero_Error_th2_offset", refined=False) + self.lines.append(self.prm_line("ze_th2_offset", corr.Zero_Error.th2_offset, info, "zero_error", " ")) + self.lines.append(" ZE(, ze_th2_offset)") + if corr.Simple_Axial_Model is not None: + info = ParamInfo(path=f"{base}.Simple_Axial_Model.axial_length_mm", category="instrument_correction", + descriptive="Simple_Axial_Model_axial_length_mm", refined=False) + self.lines.append(self.prm_line("ax_axial_length_mm", corr.Simple_Axial_Model.axial_length_mm, info, + "simple_axial", " ")) + self.lines.append(" Simple_Axial_Model(, ax_axial_length_mm)") + if corr.Full_Axial_Model is not None: + f = corr.Full_Axial_Model + self.lines.append(" axial_conv") + for n in ("filament_length", "sample_length", "receiving_slit_length", "primary_soller_angle", + "secondary_soller_angle"): + v = getattr(f, n) + if v is None: + continue + info = ParamInfo(path=f"{base}.Full_Axial_Model.{n}", category="instrument_correction", + descriptive=f"Full_Axial_Model_{n}", refined=False) + lo = KEYWORD_LIMITS["axial"][0] + self.lines.append(f" {n} {self.keyword_token(f'ax_{n}', v, info, default=(lo, None))}") + self.lines.append(f" axial_n_beta {f.axial_n_beta}") + if corr.capillary is not None: + cap = corr.capillary + info = ParamInfo(path=f"{base}.capillary.diameter_mm", category="instrument_correction", + descriptive="capillary_diameter_mm", refined=False) + self.lines.append(f" capillary_diameter_mm {self.keyword_token('cap_diameter_mm', cap.diameter_mm, info)}") + info = ParamInfo(path=f"{base}.capillary.u_cm_inv", category="instrument_correction", + descriptive="capillary_u_cm_inv", refined=False) + self.lines.append(f" capillary_u_cm_inv {self.keyword_token('cap_u_cm_inv', cap.u_cm_inv, info)}") + self.lines.append(f" capillary_{cap.beam}_beam") + + def _emission(self) -> None: + r = self.p.instrument.radiation + tokens = [] + for n in ("la", "lo", "lh", "lg"): + v = getattr(r, n) + if v is None: + continue + info = ParamInfo(path=f"payload.instrument.radiation.{n}", category="radiation", descriptive=n, + refined=False) + tokens.append(f"{n} {self.keyword_token(f'lam_{n}', v, info, default=KEYWORD_LIMITS[n])}") + self.lines.append(f" lam ymin_on_ymax {fmt(r.ymin_on_ymax)} " + " ".join(tokens)) + + def _background(self) -> None: + bg = self.p.background + if bg is None: + return + if bg.chebyshev is not None: + ch = bg.chebyshev + name = CHEBYSHEV_NAME if ch.refine_flag else f"!{CHEBYSHEV_NAME}" + self.lines.append(f" bkg {name} " + " ".join(fmt(v) for v in ch.coefficients)) + for i in range(ch.num_coefficients): + self._register(f"{CHEBYSHEV_NAME}_bkg{i}__", ParamInfo( + path=f"payload.background.chebyshev.coefficients.{i}", category="background", + descriptive=f"background_coefficient_{i}", refined=ch.refine_flag)) + if bg.One_on_X is not None: + info = ParamInfo(path="payload.background.One_on_X", category="background", descriptive="One_on_X", + refined=False) + self.lines.append(self.prm_line("oox", bg.One_on_X, info, "one_on_x", " ")) + self.lines.append(" One_on_X(, oox)") + for i, pk in enumerate(bg.peaks or [], start=1): + base = f"payload.background.peaks.{i - 1}" + self.lines.append(" xo_Is") + tok = self._kw(f"bkpk{i}_xo", pk.xo, f"{base}.xo", "background_peak", f"background_peak_{i}_xo") + itok = self._kw(f"bkpk{i}_I", pk.I, f"{base}.I", "background_peak", f"background_peak_{i}_I", + default=KEYWORD_LIMITS["I"]) + self.lines.append(f" xo {tok} I {itok}") + params = " ".join( + f"{n} " + self._kw(f"bkpk{i}_{n}", v, f"{base}.parameters.{n}", "background_peak", + f"background_peak_{i}_{n}", default=KEYWORD_LIMITS.get(n, (None, None))) + for n, v in pk.parameters.items()) + self.lines.append(f" peak_type {pk.peak_type} {params}") + + def _kw(self, name, p, path, category, descriptive, default=(None, None), phase=None, atom=None, scale=1.0): + info = ParamInfo(path=path, category=category, descriptive=descriptive, refined=False, phase=phase, atom=atom) + return self.keyword_token(name, p, info, scale=scale, default=default) + + # --- phases -------------------------------------------------------------------- + + def _phase(self, i: int, name: str, phase) -> None: + pfx = f"p{i}" + base = f"payload.phases.{name}" + self.lines += [" str", f' phase_name "{name}"', + f' space_group "{topas_space_group(phase.space_group)}"'] + self.lines.append(" scale " + self._kw(f"{pfx}_scale", phase.scale, f"{base}.scale", "scale", + f"{name}_scale", default=KEYWORD_LIMITS["scale"], phase=name)) + self.lines.append(" " + self._cell(pfx, name, phase)) + self.lines.append(f" prm {pfx}_volume = Get(cell_volume); : 0") + self.out.derived[f"{pfx}_volume"] = ParamInfo(path=f"payload.phases.{name}.unit_cell", category="cell_volume", + descriptive=f"{name}_volume", refined=False, phase=name) + for j, (label, atom) in enumerate(phase.atoms.items(), start=1): + self.lines.append(" " + self._site(pfx, j, name, label, phase.space_group, atom)) + self.lines.append(f" {self._peak_type_call()}") + self._sample_broadening(pfx, name, phase) + lp = self._lp_call() + if lp: + self.lines.append(f" {lp}") + peaks = f"{self.base}_{pfx}_peaks.txt" + self.out.phase_files[name] = peaks + self.lines += [ + f' phase_out "{peaks}" load out_record out_fmt out_eqn', + " {", + ' " %.0f" = H;', ' " %.0f" = K;', ' " %.0f" = L;', ' " %.0f" = M;', + ' " %.10g" = D_spacing;', ' " %.10g" = 2 Rad Th;', ' " %.10g" = I_no_scale_pks;', + ' " %.10g" = I_after_scale_pks;', ' " %.10g" = Iobs_no_scale_pks;', + ' " %.10g" = A01;', ' " %.10g" = B01;', ' " %.10g" = A11;', + ' " %.10g\\n" = B11;', + " }", + ] + + def _cell(self, pfx: str, name: str, phase) -> str: + cell = phase.unit_cell + ties = cell_tie_groups(phase.space_group) + rep_of = {} + for g in ties.groups: + for m in g.members: + rep_of[m] = g.members[0] + parts = [] + for member in ("a", "b", "c", "alpha", "beta", "gamma"): + kw = _ANGLE_KEYWORD.get(member, member) + p = getattr(cell, member) + default = KEYWORD_LIMITS["cell_angle" if member in _ANGLE_KEYWORD else "cell_length"] + if member in ties.fixed: + parts.append(f"{kw} {fmt(p.value)}") + elif rep_of.get(member, member) == member: + parts.append(f"{kw} " + self._kw(f"{pfx}_cell_{member}", p, f"payload.phases.{name}.unit_cell.{member}", + "cell", f"{name}_{member}", default=default, phase=name)) + else: + parts.append(f"{kw} = Get({_ANGLE_KEYWORD.get(rep_of[member], rep_of[member])});") + return " ".join(parts) + + def _site(self, pfx: str, j: int, name: str, label: str, sg: str, atom) -> str: + xyz = (atom.x.value, atom.y.value, atom.z.value) + ties = coupling_groups(sg, xyz) + exact = analyze_site(sg, xyz).exact + apfx = f"{pfx}_a{j}" + base = f"payload.phases.{name}.atoms.{label}" + rel = {} + for g in ties.xyz.groups: + for m in g.members: + rel[m] = (g.members[0],) + g.relation(m) + coords = [] + for axis, value in zip("xyz", exact): + p = getattr(atom, axis) + if axis in ties.xyz.fixed: + coords.append(f"{axis} {_constant(value)}") + continue + rep, k, c = rel[axis] + if rep == axis: + coords.append(f"{axis} " + self._kw(f"{apfx}_{axis}", p, f"{base}.{axis}", "atom_coordinate", + f"{label}_{axis}", phase=name, atom=label)) + else: + coords.append(f"{axis} = {affine_text(k, f'{apfx}_{rep}', c)};") + occ = self._kw(f"{apfx}_occ", atom.occupancy, f"{base}.occupancy", "occupancy", f"{label}_occupancy", + default=KEYWORD_LIMITS["occ"], phase=name, atom=label) + text = f"site {label} " + " ".join(coords) + f" occ {atom.element} {occ}" + if atom.ADP == "Uiso": + text += " beq " + self._kw(f"{apfx}_beq", atom.Uiso, f"{base}.Uiso", "atom_adp", f"{label}_Uiso", + default=KEYWORD_LIMITS["beq"], phase=name, atom=label, scale=EIGHT_PI_SQ) + else: + u = atom.Uaniso + urel = {} + for g in ties.uij.groups: + for m in g.members: + urel[m] = (g.members[0],) + g.relation(m) + for comp in ("U11", "U22", "U33", "U12", "U13", "U23"): + kw = comp.lower() + p = getattr(u, comp) + if comp in ties.uij.fixed: + text += f" {kw} {fmt(p.value)}" + continue + rep, k, c = urel[comp] + if rep == comp: + text += f" {kw} " + self._kw(f"{apfx}_{kw}", p, f"{base}.Uaniso.{comp}", "atom_adp", + f"{label}_{comp}", phase=name, atom=label) + else: + text += f" {kw} = {affine_text(k, f'{apfx}_{rep.lower()}', c)};" + return text + + def _sample_broadening(self, pfx: str, name: str, phase) -> None: + pb = phase.peak_broadening + if pb is None: + return + base = f"payload.phases.{name}.peak_broadening" + for part, comps, kind in (("size_broadening", ("CS_L", "CS_G"), "cs"), + ("strain_broadening", ("Strain_L", "Strain_G"), "strain")): + block = getattr(pb, part) + if block is None: + continue + for comp in comps: + v = getattr(block, comp) + if v is None: + continue + prm = f"{pfx}_{comp.lower()}" + info = ParamInfo(path=f"{base}.{part}.{comp}", category=part, descriptive=f"{name}_{comp}", + refined=False, phase=name) + self.lines.append(self.prm_line(prm, v, info, kind, " ")) + self.lines.append(f" {comp}(, {prm})") + self._derived_size_strain(pfx, name, pb) + + def _derived_size_strain(self, pfx: str, name: str, pb) -> None: + """LVol-IB (k = 1) and e0 as TOPAS.INC computes them (EB-57; D7).""" + s, e = pb.size_broadening, pb.strain_broadening + if s is not None: + csl = f"{pfx}_cs_l" if s.CS_L is not None else None + csg = f"{pfx}_cs_g" if s.CS_G is not None else None + if csl and csg: + ib = f"Voigt_Integral_Breadth_GL(1/{csg}, 1/{csl})" + elif csl: + ib = f"(1.570796326795/{csl})" + else: + ib = f"(1.064467019431/{csg})" + self._derived(f"{pfx}_lvol_ib", f"1 / {ib}", name, "LVol_IB", "nanometre") + if e is not None: + sg = f"{pfx}_strain_g" if e.Strain_G is not None else "0" + sl = f"{pfx}_strain_l" if e.Strain_L is not None else "0" + self._derived(f"{pfx}_e0", f"Voigt_FWHM_GL({sg}, {sl}) .25 Pi/360", name, "e0", "dimensionless") + + def _derived(self, prm: str, expr: str, phase: str, what: str, unit: str) -> None: + self.lines.append(f" prm {prm} = {expr}; : 0") + self.out.derived[prm] = ParamInfo(path=f"payload.phases.{phase}", category="derived", + descriptive=f"{phase}_{what}", refined=False, phase=phase) + + # --- single peaks ------------------------------------------------------------------ + + def _single_peak(self, i: int, peak) -> None: + pfx = f"spf{i}" + base = f"payload.single_peaks.{i - 1}" + self.lines.append(" xo_Is") + xo = self._kw(f"{pfx}_xo", peak.xo, f"{base}.xo", "spf_peak", f"spf_peak_{i}_xo") + itok = self._kw(f"{pfx}_I", peak.I, f"{base}.I", "spf_peak", f"spf_peak_{i}_I", default=KEYWORD_LIMITS["I"]) + self.lines.append(f" xo {xo} I {itok}") + self.lines.append(f" {self._peak_type_call()}") + for kw in ("gauss_fwhm", "lor_fwhm"): + v = getattr(peak, kw) + if v is not None: + self.lines.append(f" {kw} " + self._kw(f"{pfx}_{kw}", v, f"{base}.{kw}", "spf_peak", + f"spf_peak_{i}_{kw}")) + self._spf_totals(pfx, i, peak) + + def _spf_totals(self, pfx: str, i: int, peak) -> None: + """The whole peak's FWHM and integral breadth at its position (TCHZ only: G and L parts are explicit; D13).""" + if self.p.instrument.broadening.peak_type != "TCHZ_Peak_Type": + return + t = f"({pfx}_xo Deg_on_2)" + g_inst = (f"Sqrt(Abs(inst_U Tan{t}^2 + inst_V Tan{t} + inst_W + inst_Z / Cos{t}^2))") + l_inst = f"(inst_X Tan{t} + inst_Y / Cos{t})" + g = f"Sqrt({g_inst}^2 + {pfx}_gauss_fwhm^2)" if peak.gauss_fwhm is not None else g_inst + l = f"({l_inst} + {pfx}_lor_fwhm)" if peak.lor_fwhm is not None else l_inst + self.lines.append(f" prm {pfx}_fwhm = Voigt_FWHM_GL({g}, {l}); : 0") + self.lines.append(f" prm {pfx}_integral_breadth = Voigt_Integral_Breadth_GL({g}, {l}); : 0") + for what in ("fwhm", "integral_breadth"): + self.out.derived[f"{pfx}_{what}"] = ParamInfo(path=f"payload.single_peaks.{i - 1}", category="derived", + descriptive=f"spf_peak_{i}_{what}", refined=False) + + # --- outputs ------------------------------------------------------------------------- + + def _outputs(self) -> None: + self.lines += [ + "", + f'xdd_out "{self.out.profile_file}" load out_record out_fmt out_eqn', + "{", + ' " %.10g" = X;', + ' " %.10g" = Yobs;', + ' " %.10g\\n" = Ycalc;', + "}", + "", + f'out "{self.out.results_file}"', + ' out_record out_fmt "parameter,value,esd\\n"', + ] + for stat in ("r_wp", "r_exp", "gof", "number_independent_parameters"): + self.lines.append(f' out_record out_eqn = Get({stat}); out_fmt "{stat},%.12g,\\n"') + err = "" if self.out.simulation else ' out_fmt_err "%.12g\\n"' + end = '\\n"' if self.out.simulation else '"' + for name, info in list(self.out.params.items()) + list(self.out.derived.items()): + if info.category != "derived" and not info.refined: + continue + self.lines.append(f' out_record out_eqn = {name}; out_fmt "{name},%.12g,{end}{err}') + + +def _constant(value: Optional[Fraction]) -> str: + """A symmetry-fixed coordinate: an exact decimal as a number, a third etc. as an equation (EB-08).""" + if value is None: + raise AssertionError("fixed coordinate without an exact value") + d = value.denominator + while d % 2 == 0: + d //= 2 + while d % 5 == 0: + d //= 5 + if d == 1: + return fmt(float(value)) + return f"= {frac_text(value)};" + + +def _sources(stated: tuple, limits: tuple) -> tuple: + return tuple("stated" if s is not None else ("TOPAS" if lim is not None else None) + for s, lim in zip(stated, limits)) + + +def _number(expr: Optional[str]) -> Optional[float]: + """A fixed limit as a number; ``None`` for an expression in ``Val`` (a step limit) or no limit.""" + if expr is None: + return None + try: + return float(expr) + except ValueError: + if "Val" in expr: + text = expr.strip("= ;") + for fn in ("Max", "Min"): # Max(-1, Val-.1) -> -1 is the fixed part + if text.startswith(fn + "("): + head = text[len(fn) + 1:].split(",")[0].strip() + try: + return float(head) + except ValueError: + return None + return None + + +def render_xye(xrd) -> tuple[str, int]: + """``.xye`` text: 2theta, I, sigma = 1/sqrt(w); zero-weight points dropped (they carry no information).""" + lines, dropped = [], 0 + for t, y, w in zip(xrd.tth, xrd.Itth, xrd.Itth_weights): + if w == 0: + dropped += 1 + continue + lines.append(f"{fmt(t)} {fmt(y)} {fmt(1 / math.sqrt(w))}") + return "\n".join(lines) + "\n", dropped + + +def render_native(model: TopasRietveldRecipe | TopasSpfRecipe, base_name: str) -> NativeInput: + """Render a validated native recipe to TOPAS input (pure).""" + return _Writer(model, base_name).render() diff --git a/tests/data/topas/native/README.md b/tests/data/topas/native/README.md new file mode 100644 index 0000000..2575e87 --- /dev/null +++ b/tests/data/topas/native/README.md @@ -0,0 +1,41 @@ +# Native `topas.*` test fixtures (TOPAS 6) + +Hand-derived recipes for the native TOPAS schemas. They are not converted +recipes: PowderLine ships no 0.26.0 → `topas.*` converter. The data arrays are +the committed examples' data; the starting values are worked out as below. + +| Fixture | What it is | +|---|---| +| `lab6_rietveld.json` | LaB6 calibrant: TCHZ instrument refined (Z fixed), Chebyshev + one pv background peak, scale refined, cell and ADPs fixed | +| `lab6_spf.json` | LaB6 single peak fitting: 38 peaks; the LaB6 TCHZ instrument fixed; each peak refines position, intensity and its sample `gauss_fwhm`/`lor_fwhm` | +| `drx33_rietveld.json` | DRX_33 + Li4MgWO6 (C 1 2/m 1): cells, scales, Chebyshev and isotropic microstrain refined | +| `ties_simulation.json` | `iters 0`: 1/3 constants, `y = 2x`, `y = x + 1/2`, coupled Uij, `b = a` | +| `lab6_corrections.json` | LaB6 plus Zero_Error, Simple_Axial_Model (`Rs`), capillary, LP_Factor_Synchrotron, One_on_X, an spvii background peak, CS_L + CS_G (exercises the writer; not a physical model) | +| `lab6_pv_full_axial.json` | LaB6 with PV_Peak_Type, Full_Axial_Model (`Rp`, `Rs`), refined LP_Factor, an spv background peak, a zero error with one stated bound (exercises the writer; not a physical model) | + +## Derivations + +- **Instrument (TCHZ from the examples' GSAS-II instrument parameters).** + GSAS-II's U, V, W give the Gaussian *variance* in centidegrees²; TOPAS's TCHZ + U, V, W give the Gaussian *FWHM²* in degrees². So U_TOPAS = 8 ln2 · U_GSAS / + 10⁴ (V, W likewise), Z_TOPAS = 0. GSAS-II's Lorentzian FWHM is X/cosθ + Y + tanθ (centidegrees), TCHZ's X tanθ + Y/cosθ (degrees): X_TOPAS = Y_GSAS / 100, + Y_TOPAS = X_GSAS / 100 (the role swap of devkit TOPAS findings §C.2). A refined + X or Y starts at least at 0.0001, TOPAS.INC's floor (A138). +- **Background.** The 0.26.0 TOPAS path already used TOPAS's own `bkg` over the + same fit window, so its refined coefficients are TOPAS-native starting values + (LaB6, DRX_33). LaB6's broad background peak: the legacy fit's Gaussian and + Lorentzian FWHM (12.0° and 1.74°) give a pseudo-Voigt FWHM ≈ 13.0° and η ≈ 0.18. +- **Scales and DRX_33 cells.** From the 0.26.0 TOPAS path's refined values + (TOPAS magnitude, about 1e-6 × GSAS-II's). +- **Sample broadening.** LaB6: the legacy 10 µm Lorentzian size is CS_L = + 10000 nm (0.1 Rad λ/(cosθ·CS) = 0.018 λ/(π D cosθ) with D in µm). DRX_33: the + legacy fit drove both sizes to 10⁶–10¹⁰ µm, i.e. no size broadening, so size is + left out. Microstrain (µs, η) becomes Strain_L = 1.8e-4 η µs / π and Strain_G = + 1.8e-4 (1 − η) µs / π (degrees 2θ; findings §C.1 bijection). +- **Structures.** DRX_33's two phases come from the re/04 converter's + `gsasii.*` output (core-valid: canonical space group, no stated multiplicity); + Uiso values as in the example. + +The generator that wrote these files (with the numbers above) is in the devkit: +`dossiers/multi-engine/probes/re05_topas/make_native_fixtures.py`. diff --git a/tests/data/topas/native/drx33_rietveld.json b/tests/data/topas/native/drx33_rietveld.json new file mode 100644 index 0000000..33870a9 --- /dev/null +++ b/tests/data/topas/native/drx33_rietveld.json @@ -0,0 +1,12950 @@ +{ + "schema_name": "topas.rietveld", + "core_schema_version": "1.0.0", + "engine_schema_version": "1.0.0", + "engine_version": "6", + "payload": { + "xrd_data": { + "tth": [ + 0.64726557, + 0.65098231, + 0.65469905, + 0.65841579, + 0.66213254, + 0.66584928, + 0.66956602, + 0.67328276, + 0.6769995, + 0.68071624, + 0.68443298, + 0.68814973, + 0.69186647, + 0.69558321, + 0.69929995, + 0.70301669, + 0.70673343, + 0.71045017, + 0.71416691, + 0.71788366, + 0.7216004, + 0.72531714, + 0.72903388, + 0.73275062, + 0.73646736, + 0.7401841, + 0.74390085, + 0.74761759, + 0.75133433, + 0.75505107, + 0.75876781, + 0.76248455, + 0.76620129, + 0.76991803, + 0.77363478, + 0.77735152, + 0.78106826, + 0.784785, + 0.78850174, + 0.79221848, + 0.79593522, + 0.79965197, + 0.80336871, + 0.80708545, + 0.81080219, + 0.81451893, + 0.81823567, + 0.82195241, + 0.82566915, + 0.8293859, + 0.83310264, + 0.83681938, + 0.84053612, + 0.84425286, + 0.8479696, + 0.85168634, + 0.85540309, + 0.85911983, + 0.86283657, + 0.86655331, + 0.87027005, + 0.87398679, + 0.87770353, + 0.88142027, + 0.88513702, + 0.88885376, + 0.8925705, + 0.89628724, + 0.90000398, + 0.90372072, + 0.90743746, + 0.91115421, + 0.91487095, + 0.91858769, + 0.92230443, + 0.92602117, + 0.92973791, + 0.93345465, + 0.9371714, + 0.94088814, + 0.94460488, + 0.94832162, + 0.95203836, + 0.9557551, + 0.95947184, + 0.96318858, + 0.96690533, + 0.97062207, + 0.97433881, + 0.97805555, + 0.98177229, + 0.98548903, + 0.98920577, + 0.99292252, + 0.99663926, + 1.000356, + 1.00407274, + 1.00778948, + 1.01150622, + 1.01522296, + 1.0189397, + 1.02265645, + 1.02637319, + 1.03008993, + 1.03380667, + 1.03752341, + 1.04124015, + 1.04495689, + 1.04867364, + 1.05239038, + 1.05610712, + 1.05982386, + 1.0635406, + 1.06725734, + 1.07097408, + 1.07469082, + 1.07840757, + 1.08212431, + 1.08584105, + 1.08955779, + 1.09327453, + 1.09699127, + 1.10070801, + 1.10442476, + 1.1081415, + 1.11185824, + 1.11557498, + 1.11929172, + 1.12300846, + 1.1267252, + 1.13044194, + 1.13415869, + 1.13787543, + 1.14159217, + 1.14530891, + 1.14902565, + 1.15274239, + 1.15645913, + 1.16017588, + 1.16389262, + 1.16760936, + 1.1713261, + 1.17504284, + 1.17875958, + 1.18247632, + 1.18619307, + 1.18990981, + 1.19362655, + 1.19734329, + 1.20106003, + 1.20477677, + 1.20849351, + 1.21221025, + 1.215927, + 1.21964374, + 1.22336048, + 1.22707722, + 1.23079396, + 1.2345107, + 1.23822744, + 1.24194419, + 1.24566093, + 1.24937767, + 1.25309441, + 1.25681115, + 1.26052789, + 1.26424463, + 1.26796137, + 1.27167812, + 1.27539486, + 1.2791116, + 1.28282834, + 1.28654508, + 1.29026182, + 1.29397856, + 1.29769531, + 1.30141205, + 1.30512879, + 1.30884553, + 1.31256227, + 1.31627901, + 1.31999575, + 1.32371249, + 1.32742924, + 1.33114598, + 1.33486272, + 1.33857946, + 1.3422962, + 1.34601294, + 1.34972968, + 1.35344643, + 1.35716317, + 1.36087991, + 1.36459665, + 1.36831339, + 1.37203013, + 1.37574687, + 1.37946361, + 1.38318036, + 1.3868971, + 1.39061384, + 1.39433058, + 1.39804732, + 1.40176406, + 1.4054808, + 1.40919755, + 1.41291429, + 1.41663103, + 1.42034777, + 1.42406451, + 1.42778125, + 1.43149799, + 1.43521474, + 1.43893148, + 1.44264822, + 1.44636496, + 1.4500817, + 1.45379844, + 1.45751518, + 1.46123192, + 1.46494867, + 1.46866541, + 1.47238215, + 1.47609889, + 1.47981563, + 1.48353237, + 1.48724911, + 1.49096586, + 1.4946826, + 1.49839934, + 1.50211608, + 1.50583282, + 1.50954956, + 1.5132663, + 1.51698304, + 1.52069979, + 1.52441653, + 1.52813327, + 1.53185001, + 1.53556675, + 1.53928349, + 1.54300023, + 1.54671698, + 1.55043372, + 1.55415046, + 1.5578672, + 1.56158394, + 1.56530068, + 1.56901742, + 1.57273416, + 1.57645091, + 1.58016765, + 1.58388439, + 1.58760113, + 1.59131787, + 1.59503461, + 1.59875135, + 1.6024681, + 1.60618484, + 1.60990158, + 1.61361832, + 1.61733506, + 1.6210518, + 1.62476854, + 1.62848528, + 1.63220203, + 1.63591877, + 1.63963551, + 1.64335225, + 1.64706899, + 1.65078573, + 1.65450247, + 1.65821922, + 1.66193596, + 1.6656527, + 1.66936944, + 1.67308618, + 1.67680292, + 1.68051966, + 1.6842364, + 1.68795315, + 1.69166989, + 1.69538663, + 1.69910337, + 1.70282011, + 1.70653685, + 1.71025359, + 1.71397034, + 1.71768708, + 1.72140382, + 1.72512056, + 1.7288373, + 1.73255404, + 1.73627078, + 1.73998753, + 1.74370427, + 1.74742101, 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"y": [ + 0.68, + false, + null, + null + ], + "z": [ + 0.0, + false, + null, + null + ], + "occupancy": [ + 1.0, + false, + null, + null + ], + "ADP": "Uiso", + "Uiso": [ + 0.005066059182116889, + false, + null, + null + ] + } + }, + "scale": [ + 1e-06, + false, + null, + null + ] + } + }, + "refinement_controls": { + "iters": 0, + "chi2_convergence_criteria": 0.001, + "x_calculation_step": 0.001 + } + } +} diff --git a/tests/test_gateways.py b/tests/test_gateways.py index c64fd1d..3ffb61f 100644 --- a/tests/test_gateways.py +++ b/tests/test_gateways.py @@ -445,6 +445,7 @@ def test_import_block_schema_layer_and_validate(): """Schema-layer imports (registry, gateways, capabilities, validate) work with engines blocked.""" recipe_path = str(EXAMPLES / "example_LaB6" / "input.json") easydiff_recipe_path = str(EXAMPLES / "example_LaB6_easydiff" / "input.json") + topas_native_path = str(REPO / "tests" / "data" / "topas" / "native" / "lab6_rietveld.json") script = f""" import sys, importlib.abc, json from pathlib import Path @@ -472,6 +473,9 @@ def find_spec(self, name, path, target=None): import powderline.gateways.gsasii.schema import powderline.gateways.gsasii.validation import powderline.gateways.topas.gateway +import powderline.gateways.topas.schema +import powderline.gateways.topas.native_writer +import powderline.gateways.topas.native_run import powderline.easydiff.gateway from powderline import registry @@ -507,6 +511,12 @@ def find_spec(self, name, path, target=None): }} assert type(registry.get("gsasii").validate(native)).__name__ == "GsasiiRietveldRecipe" +# The native topas schema validates and the native writer renders engine-free (re/05) +from powderline.gateways.topas.native_writer import render_native +topas_native = registry.get("topas").validate(json.loads(Path(r'{topas_native_path}').read_text(encoding="utf-8"))) +assert type(topas_native).__name__ == "TopasRietveldRecipe" +assert "TCHZ_Peak_Type" in render_native(topas_native, "lab6").inp_text + recipes = {{ "gsasii": json.loads(Path(r'{recipe_path}').read_text(encoding="utf-8")), "topas": json.loads(Path(r'{recipe_path}').read_text(encoding="utf-8")), diff --git a/tests/test_topas_native.py b/tests/test_topas_native.py new file mode 100644 index 0000000..88be8e5 --- /dev/null +++ b/tests/test_topas_native.py @@ -0,0 +1,854 @@ +"""Tests for native TOPAS path (re/05): writer, runner, gateway. + +Tests the TOPAS-native input generation, execution handling, and gateway +integration without requiring a TOPAS installation (runner is injected). +""" + +from __future__ import annotations + +import json +import math +import os +import re +from pathlib import Path +from unittest.mock import MagicMock + +import numpy as np +import pytest + +from powderline.exceptions import EngineExecutionError, EngineVersionError +from powderline.gateways.topas import gateway, native_run, native_writer, schema +from test_topas_schema import P, _rietveld, _spf + + +# ============================================================================ +# A. Writer tests (render_native on validated models) +# ============================================================================ + + +def test_writer_lab6_rietveld_structure(): + """LaB6 INP contains space group, cell, site keywords, peak type, corrections.""" + model = schema.validate_recipe(_rietveld()) + native = native_writer.render_native(model, "test") + inp = native.inp_text + + # Space group and cell + assert 'space_group "pm-3m"' in inp + assert "a p1_cell_a 4.1569" in inp + assert "b = Get(a);" in inp + assert "c = Get(a);" in inp + assert "al 90" in inp + assert "be 90" in inp + assert "ga 90" in inp + + # Site B1 with refined x and ties + assert "site B1" in inp + assert "x p1_a2_x 0.1993 min 0.15 max 0.25" in inp + assert "y 0.5" in inp + assert "z 0.5" in inp + + # beq = 8*pi^2*Uiso + beq_b1 = 8 * math.pi ** 2 * 0.006 + beq_pattern = rf"beq p1_a2_beq {beq_b1:.6g}" + assert re.search(beq_pattern.replace(".", r"\.").replace("+", r"\+"), inp), f"Expected beq {beq_b1}" + + # Peak type + assert "TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y)" in inp + + # LP_Factor after str (look for the str phase keyword on its own line) + str_lines = [i for i, line in enumerate(inp.split('\n')) if line.strip() == 'str'] + lp_lines = [i for i, line in enumerate(inp.split('\n')) if 'LP_Factor(, lp_monochromator_angle)' in line] + assert len(str_lines) > 0 and len(lp_lines) > 0 + assert str_lines[0] < lp_lines[0] + + # Geometry corrections before first str (xdd level) + assert "ZE(, ze_th2_offset)" in inp + assert "Simple_Axial_Model(, ax_axial_length_mm)" in inp + ze_lines = [i for i, line in enumerate(inp.split('\n')) if 'ZE(, ze_th2_offset)' in line] + axial_lines = [i for i, line in enumerate(inp.split('\n')) if 'Simple_Axial_Model(, ax_axial_length_mm)' in line] + assert ze_lines[0] < str_lines[0] + assert axial_lines[0] < str_lines[0] + + # Rs 1000, no Rp + assert "Rs 1000" in inp + assert "Rp" not in inp + + # do_errors present, no Get(bkg) + assert "do_errors" in inp + assert "Get(bkg)" not in inp + + +def test_writer_macro_prm_limits(): + """Macro parameters get TOPAS.INC default expressions or stated bounds.""" + model = schema.validate_recipe(_rietveld()) + native = native_writer.render_native(model, "test") + inp = native.inp_text + + # Refined inst_U with no stated bounds: TOPAS.INC defaults + assert re.search(r"prm inst_U .* min = Max\(-1, Val-\.1\);", inp) + assert re.search(r"prm inst_U .* max = Min\(2, Val\+\.1\);", inp) + assert re.search(r"prm inst_U .* del 1\.0e-4", inp) + + # Fixed macro parameter: prm !name value, no limits + recipe = _rietveld() + recipe["payload"]["instrument"]["corrections"]["Zero_Error"]["th2_offset"][1] = False + model = schema.validate_recipe(recipe) + native = native_writer.render_native(model, "test") + assert re.search(r"prm !ze_th2_offset 0(?:\.\d+)?(?:\s|$)", native.inp_text) + assert "min" not in [line for line in native.inp_text.splitlines() if "ze_th2_offset" in line][0] + + # Macro parameter with only min stated: min AND default max expression + recipe = _rietveld() + recipe["payload"]["instrument"]["broadening"]["parameters"]["U"] = P(0.0001, True, -0.5, None) + model = schema.validate_recipe(recipe) + native = native_writer.render_native(model, "test") + inst_u_line = [line for line in native.inp_text.splitlines() if "prm inst_U" in line and "!inst_U" not in line][0] + assert "min -0.5" in inst_u_line or "min = -0.5" in inst_u_line + assert "max = Min(2, Val+.1)" in inst_u_line + + +def test_writer_keyword_parameter_one_sided(): + """Keyword parameter with only one stated side emits only that side.""" + recipe = _rietveld() + recipe["payload"]["phases"]["LaB6"]["scale"] = P(1.5e-6, True, 1e-7, None) + model = schema.validate_recipe(recipe) + native = native_writer.render_native(model, "test") + + scale_line = [line for line in native.inp_text.splitlines() if "scale p1_scale" in line][0] + assert "min 1e-07" in scale_line or "min 1.0e-7" in scale_line + assert "max" not in scale_line + + +def test_writer_affine_ties_and_thirds(): + """Ties with affine relations: thirds as equations, affine forms.""" + recipe = _rietveld() + # P 63/m m c: a=b, gamma=120 + # Atom A at (1/3, 2/3, 1/4) Uaniso + # Atom B at 6h site (x, 2x, 1/4) with Uaniso U11, U22, U33, U12=U22/2, U13=U23=0 + # For 6h: U22=U11, U12=U11/2 + recipe["payload"]["phases"]["LaB6"]["space_group"] = "P 63/m m c" + recipe["payload"]["phases"]["LaB6"]["unit_cell"] = { + "a": P(5.0, True), "b": P(5.0, True), "c": P(10.0, True), + "alpha": P(90), "beta": P(90), "gamma": P(120) + } + recipe["payload"]["phases"]["LaB6"]["atoms"] = { + "A": { + "element": "La", "x": P(0.3333333333333333), "y": P(0.6666666666666666), "z": P(0.25), + "occupancy": P(1), "ADP": "Uaniso", + "Uaniso": { + "U11": P(0.005, True), "U22": P(0.005, True), "U33": P(0.003, True), + "U12": P(0.0025, True), "U13": P(0), "U23": P(0) + } + }, + "B": { + "element": "B", "x": P(0.17, True), "y": P(0.34, True), "z": P(0.25), # y refine flag must match x + "occupancy": P(1), "ADP": "Uaniso", + "Uaniso": { + "U11": P(0.006, True), "U22": P(0.006), "U33": P(0.004, True), + "U12": P(0.003), "U13": P(0), "U23": P(0) + } + } + } + model = schema.validate_recipe(recipe) + native = native_writer.render_native(model, "test") + inp = native.inp_text + + # Thirds as equations + assert "x = 1/3;" in inp + assert "y = 2/3;" in inp + + # Affine tie: y = 2*x for atom B + assert "y = 2*p1_a2_x;" in inp + + # U12 = U22/2 and U22 = U11, U12 = U11/2 + assert "u12 = p1_a2_u22/2;" in inp # 6h: U12 = U22/2 + assert "u12 = p1_a1_u11/2;" in inp # 2c: U12 = U11/2 + assert "u22 = p1_a1_u11;" in inp + + # U13 = 0 + assert "u13 0" in inp + + +def test_affine_text_and_frac_text_unit_cases(): + """affine_text and frac_text formatting.""" + from fractions import Fraction + + assert native_writer.affine_text(Fraction(-1), "r", Fraction(1, 2)) == "-r + 1/2" + assert native_writer.affine_text(Fraction(2), "r", Fraction(0)) == "2*r" + assert native_writer.affine_text(Fraction(1, 2), "r", Fraction(0)) == "r/2" + assert native_writer.affine_text(Fraction(-1, 2), "r", Fraction(0)) == "-r/2" + assert native_writer.affine_text(Fraction(1), "r", Fraction(-1, 3)) == "r - 1/3" + + +def test_writer_unique_names_multi_phase(): + """Names are unique across phases.""" + recipe = _rietveld() + # Add a second phase (copy LaB6 with a different label set) + phase2 = json.loads(json.dumps(recipe["payload"]["phases"]["LaB6"])) + recipe["payload"]["phases"]["CeO2"] = phase2 + model = schema.validate_recipe(recipe) + native = native_writer.render_native(model, "test") + + # All parameter names are unique + all_names = list(native.params.keys()) + assert len(all_names) == len(set(all_names)), f"Duplicate names: {all_names}" + + # Phase-2 names start with p2_ + p2_names = [n for n in all_names if n.startswith("p2_")] + assert len(p2_names) > 0, "Expected some p2_ names for the second phase" + + +def test_writer_simulation_no_do_errors(): + """Simulation (iters 0): no do_errors, no out_fmt_err.""" + recipe = _rietveld() + recipe["payload"]["refinement_controls"]["iters"] = 0 + # Turn off all refine flags + for phase in recipe["payload"]["phases"].values(): + for param in ["scale", "unit_cell"]: + if param == "unit_cell": + for axis in ["a", "b", "c", "alpha", "beta", "gamma"]: + phase[param][axis][1] = False + else: + phase[param][1] = False + for atom in phase["atoms"].values(): + for p in ["x", "y", "z", "occupancy", "Uiso"]: + if p in atom and isinstance(atom[p], list): + atom[p][1] = False + if "peak_broadening" in phase and phase["peak_broadening"]: + if "size_broadening" in phase["peak_broadening"] and phase["peak_broadening"]["size_broadening"]: + for k in ["CS_L", "CS_G"]: + if k in phase["peak_broadening"]["size_broadening"] and phase["peak_broadening"]["size_broadening"][k]: + phase["peak_broadening"]["size_broadening"][k][1] = False + recipe["payload"]["background"]["chebyshev"]["refine_flag"] = False + recipe["payload"]["background"]["One_on_X"][1] = False + recipe["payload"]["background"]["peaks"][0]["xo"][1] = False + recipe["payload"]["background"]["peaks"][0]["I"][1] = False + recipe["payload"]["background"]["peaks"][0]["parameters"]["pv_fwhm"][1] = False + recipe["payload"]["background"]["peaks"][0]["parameters"]["pv_lor"][1] = False + for corr_param in ["Zero_Error", "Simple_Axial_Model"]: + if corr_param in recipe["payload"]["instrument"]["corrections"]: + for k, v in recipe["payload"]["instrument"]["corrections"][corr_param].items(): + if isinstance(v, list): + recipe["payload"]["instrument"]["corrections"][corr_param][k][1] = False + for k in recipe["payload"]["instrument"]["broadening"]["parameters"]: + recipe["payload"]["instrument"]["broadening"]["parameters"][k][1] = False + + model = schema.validate_recipe(recipe) + native = native_writer.render_native(model, "test") + + assert "do_errors" not in native.inp_text + assert "out_fmt_err" not in native.inp_text + + +def test_writer_spf_structure(): + """SPF: one xo_Is per peak, gauss_fwhm, no LP_Factor in SPF, spf_fwhm derived.""" + recipe = _spf() + model = schema.validate_recipe(recipe) + native = native_writer.render_native(model, "test") + inp = native.inp_text + + # Two xo_Is blocks (one per peak) + assert inp.count("xo_Is") == 2 + + # Each has the peak type call + assert "TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y)" in inp + + # gauss_fwhm for peak 1 + assert "gauss_fwhm spf1_gauss_fwhm 0.01" in inp + + # No LP_Factor anywhere (A148: LP only in str) + assert "LP_Factor" not in inp + + # spf1_fwhm = Voigt_FWHM_GL(... present (TCHZ case) + assert "prm spf1_fwhm = Voigt_FWHM_GL(" in inp + + +def test_writer_render_xye_drops_zero_weight(): + """render_xye drops zero-weight points and writes sigma = 1/sqrt(w).""" + from powderline.schema_core import XRDData + + xrd = XRDData( + tth=[1.0, 2.0, 3.0, 4.0], + Itth=[100.0, 200.0, 300.0, 400.0], + Itth_weights=[0.01, 0.0, 0.02, 0.01] + ) + xye_text, dropped = native_writer.render_xye(xrd) + + assert dropped == 1 + lines = xye_text.strip().split("\n") + assert len(lines) == 3 + + # sigma = 1/sqrt(w): for w=0.01, sigma=10; for w=0.02, sigma=7.071... + assert "1 100 10" in lines[0] or "1.0 100.0 10.0" in lines[0] + assert "3" in lines[1] and "300" in lines[1] + assert "4" in lines[2] and "400" in lines[2] + + +# ============================================================================ +# B. Runner tests (fake runner, no TOPAS) +# ============================================================================ + + +def _fake_topas_runner(results_csv_content, profile_content, peaks_content=None): + """Return a fake runner that writes the specified output files.""" + def runner(cmd, cwd, capture_output=True): + # cmd is [tc, inp_path] + inp_path = Path(cmd[1]) + base = inp_path.stem + out_dir = inp_path.parent + + # Write the files TOPAS would write + (out_dir / f"{base}_results.csv").write_text(results_csv_content, encoding="utf-8", newline="\n") + (out_dir / f"{base}_profile.txt").write_text(profile_content, encoding="utf-8", newline="\n") + + if peaks_content: + for phase_name, content in peaks_content.items(): + # Find the correct filename from the INP + (out_dir / f"{base}_p1_peaks.txt").write_text(content, encoding="utf-8", newline="\n") + + result = MagicMock() + result.returncode = 0 + return result + return runner + + +def _make_results_csv(params, stats=None): + """Build a TOPAS results.csv.""" + if stats is None: + stats = {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.634, "number_independent_parameters": 22} + + lines = ["parameter,value,esd"] + for k, v in stats.items(): + lines.append(f"{k},{v},") + for name, (val, esd) in params.items(): + lines.append(f"{name},{val},{esd if esd is not None else ''}") + return "\n".join(lines) + "\n" + + +def _make_profile(tth_vals, yobs_vals, ycalc_vals): + """Build a TOPAS profile.txt (3 columns).""" + lines = [] + for t, yo, yc in zip(tth_vals, yobs_vals, ycalc_vals): + lines.append(f"{t} {yo} {yc}") + return "\n".join(lines) + "\n" + + +def _make_peak_list(): + """Build a TOPAS peaks.txt (13 columns).""" + lines = [] + for i in range(5): + h, k, l = i, 0, 0 + d = 4.0 / (i + 1) + tth = 2 * math.degrees(math.asin(0.1665 / (2 * d))) + I_no_scale = 100.0 * (5 - i) + I_after_scale = I_no_scale * 1e-6 + Iobs = I_after_scale * 1.1 + line = f"{h} {k} {l} 1 {d} {tth} {I_no_scale} {I_after_scale} {Iobs} 0 0 0 0" + lines.append(line) + return "\n".join(lines) + "\n" + + +def test_runner_successful_run(tmp_path, monkeypatch): + """Successful run: result success True, rwp/gof computed, reports exist.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + # Build the fake output + refined_params = { + "p1_cell_a": (4.1580, 0.0002), + "p1_a2_x": (0.1995, 0.0003), + "p1_a1_beq": (8 * math.pi ** 2 * 0.0051, 8 * math.pi ** 2 * 0.0001), + "p1_a2_beq": (8 * math.pi ** 2 * 0.0061, 8 * math.pi ** 2 * 0.0001), + "p1_scale": (1.52e-6, 1e-8), + "p1_cs_l": (305.0, 5.0), + "ze_th2_offset": (0.002, 0.001), + "ax_axial_length_mm": (1.05, 0.02), + "inst_U": (0.00012, 0.00001), + "inst_V": (-0.00019, 0.00002), + "inst_W": (0.00031, 0.00001), + "inst_Z": (0.0001, 0.00005), + "inst_X": (0.0021, 0.0001), + "inst_Y": (0.00012, 0.00001), + "bkg_bkg0__": (10.5, 0.5), + "bkg_bkg1__": (5.2, 0.3), + "bkg_bkg2__": (1.1, 0.2), + "oox": (102.0, 2.0), + "bkpk1_xo": (3.21, 0.01), + "bkpk1_I": (51.0, 1.0), + "bkpk1_pv_fwhm": (0.81, 0.02), + "bkpk1_pv_lor": (0.51, 0.01), + "p1_volume": (71.85, 0.01), + } + + results_csv = _make_results_csv(refined_params) + + # Build profile that matches the data range + tth = model.payload.xrd_data.tth + lo, hi = model.payload.window() + mask = [(t >= lo and t <= hi) for t in tth] + profile_tth = [t for t, m in zip(tth, mask) if m] + yobs_vals = [100.0 + 50 * math.sin(t) for t in profile_tth] + ycalc_vals = [100.0 + 48 * math.sin(t) for t in profile_tth] + profile = _make_profile(profile_tth, yobs_vals, ycalc_vals) + + peaks = _make_peak_list() + + runner = _fake_topas_runner(results_csv, profile, {"LaB6": peaks}) + + # Mock discover_tc_exe to return a fake path + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + result = native_run.run_native(model, tmp_path, runner=runner) + + assert result["success"] is True + assert result["method"] == "topas" + assert result["simulation_mode"] is False + assert isinstance(result["rwp"], float) + assert isinstance(result["r_exp"], float) + assert isinstance(result["gof"], float) + assert isinstance(result["chi2_red"], float) + + # Check rwp computation + w = np.array(model.payload.xrd_data.Itth_weights) + yo = np.array(model.payload.xrd_data.Itth) + yc_full = np.full_like(yo, np.nan) + tth_arr = np.array(model.payload.xrd_data.tth) + for t, yc in zip(profile_tth, ycalc_vals): + idx = np.searchsorted(tth_arr, t) + if idx < len(tth_arr) and abs(tth_arr[idx] - t) < 1e-6: + yc_full[idx] = yc + + mask_arr = np.array(mask) & (w > 0) & np.isfinite(yc_full) + wm = w[mask_arr] + yom = yo[mask_arr] + ycm = yc_full[mask_arr] + expected_rwp = 100 * math.sqrt(np.sum(wm * (yom - ycm) ** 2) / np.sum(wm * yom ** 2)) + assert result["rwp"] == pytest.approx(expected_rwp, rel=1e-9) + + # Engine details + assert result["engine_details"]["engine"] == "TOPAS" + assert result["engine_details"]["engine_version"] == "6" + assert result["engine_details"]["rwp"] == 8.5 + assert result["engine_details"]["parameters_requested"] == 22 + assert result["engine_details"]["parameters_varied"] == 22 + + # Report files exist + assert (tmp_path / "refined_parameters.csv").exists() + assert (tmp_path / "fit_profile.txt").exists() + assert (tmp_path / "LaB6_unit_cell_report.csv").exists() + assert (tmp_path / "LaB6_peak_list_report.csv").exists() + + # Uiso conversion: refined_parameters has value = beq/(8 pi^2) + refined_df = result["refined_parameters"] + uiso_rows = refined_df[refined_df["parameter_name"].str.contains("beq")] + for _, row in uiso_rows.iterrows(): + if "a1" in row["parameter_name"]: + expected_uiso = refined_params["p1_a1_beq"][0] / (8 * math.pi ** 2) + assert abs(row["value"] - expected_uiso) < 1e-6 + + # Unit cell report: b = c = a's refined value + cell_data = result["unit_cell_data"]["LaB6"] + a_row = cell_data[cell_data["parameter"] == "a"].iloc[0] + b_row = cell_data[cell_data["parameter"] == "b"].iloc[0] + c_row = cell_data[cell_data["parameter"] == "c"].iloc[0] + assert abs(a_row["value"] - 4.1580) < 1e-6 + assert abs(b_row["value"] - 4.1580) < 1e-6 + assert abs(c_row["value"] - 4.1580) < 1e-6 + assert abs(a_row["esd"] - 0.0002) < 1e-6 + + # alpha = 90 with esd 0 + alpha_row = cell_data[cell_data["parameter"] == "alpha"].iloc[0] + assert abs(alpha_row["value"] - 90.0) < 1e-6 + assert alpha_row["esd"] == 0.0 + + # Volume from p1_volume + vol_row = cell_data[cell_data["parameter"] == "volume"].iloc[0] + assert abs(vol_row["value"] - 71.85) < 1e-6 + + +def test_runner_exit_code_ignored(tmp_path, monkeypatch): + """Exit code 3221226324 is ignored; run still succeeds.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + refined_params = {"p1_cell_a": (4.1580, 0.0002), "p1_volume": (71.85, 0.01)} + results_csv = _make_results_csv(refined_params, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, "number_independent_parameters": 1}) + + tth = model.payload.xrd_data.tth + lo, hi = model.payload.window() + profile_tth = [t for t in tth if lo <= t <= hi] + profile = _make_profile(profile_tth, [100.0] * len(profile_tth), [100.0] * len(profile_tth)) + peaks = _make_peak_list() + + def bad_runner(cmd, cwd, capture_output=True): + inp_path = Path(cmd[1]) + base = inp_path.stem + out_dir = inp_path.parent + (out_dir / f"{base}_results.csv").write_text(results_csv, encoding="utf-8", newline="\n") + (out_dir / f"{base}_profile.txt").write_text(profile, encoding="utf-8", newline="\n") + (out_dir / f"{base}_p1_peaks.txt").write_text(peaks, encoding="utf-8", newline="\n") + result = MagicMock() + result.returncode = 3221226324 + return result + + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + result = native_run.run_native(model, tmp_path, runner=bad_runner) + assert result["success"] is True + + +def test_runner_missing_output_error(tmp_path, monkeypatch): + """Missing output -> EngineExecutionError.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + def no_output_runner(cmd, cwd, capture_output=True): + # Write nothing + result = MagicMock() + result.returncode = 0 + return result + + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + with pytest.raises(EngineExecutionError, match="stopped without writing"): + native_run.run_native(model, tmp_path, runner=no_output_runner) + + +def test_runner_stale_output_error(tmp_path, monkeypatch): + """Stale output (older than the run) -> EngineExecutionError.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + # Pre-create old files + native = native_run.write_input(model, tmp_path, "test") + base = "test" + old_time = os.path.getmtime(tmp_path / f"{base}.inp") - 7200 + for f in [f"{base}_results.csv", f"{base}_profile.txt", f"{base}_p1_peaks.txt"]: + (tmp_path / f).write_text("old", encoding="utf-8") + os.utime(tmp_path / f, (old_time, old_time)) + + def no_write_runner(cmd, cwd, capture_output=True): + # Runner writes nothing (files remain stale) + result = MagicMock() + result.returncode = 0 + return result + + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + with pytest.raises(EngineExecutionError, match="stopped without writing"): + native_run.run_native(model, tmp_path, base_name=base, runner=no_write_runner) + + +def test_runner_non_finite_ycalc_error(tmp_path, monkeypatch): + """Non-finite Ycalc in profile -> EngineExecutionError.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + refined_params = {"p1_cell_a": (4.1580, 0.0002), "p1_volume": (71.85, 0.01)} + results_csv = _make_results_csv(refined_params, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, "number_independent_parameters": 1}) + + tth = model.payload.xrd_data.tth + lo, hi = model.payload.window() + profile_tth = [t for t in tth if lo <= t <= hi][:10] + profile = _make_profile(profile_tth, [100.0] * len(profile_tth), [float("nan")] * len(profile_tth)) + peaks = _make_peak_list() + + runner = _fake_topas_runner(results_csv, profile, {"LaB6": peaks}) + + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + with pytest.raises(EngineExecutionError, match="diverged"): + native_run.run_native(model, tmp_path, runner=runner) + + +def test_runner_not_varied_warning(tmp_path, monkeypatch): + """Parameters not varied -> warning topas_parameters_not_varied.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + refined_params = {"p1_cell_a": (4.1580, 0.0002), "p1_volume": (71.85, 0.01)} + # number_independent_parameters = 10, but recipe requests 22 + results_csv = _make_results_csv(refined_params, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, "number_independent_parameters": 10}) + + tth = model.payload.xrd_data.tth + lo, hi = model.payload.window() + profile_tth = [t for t in tth if lo <= t <= hi] + profile = _make_profile(profile_tth, [100.0] * len(profile_tth), [100.0] * len(profile_tth)) + peaks = _make_peak_list() + + runner = _fake_topas_runner(results_csv, profile, {"LaB6": peaks}) + + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + result = native_run.run_native(model, tmp_path, runner=runner) + warnings = [w for w in result["warnings"] if w["code"] == "topas_parameters_not_varied"] + assert len(warnings) == 1 + assert "22" in warnings[0]["message"] + assert "10" in warnings[0]["message"] + + +def test_runner_limit_hit_warning(tmp_path, monkeypatch): + """Parameter at limit -> warning topas_parameter_at_limit.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + # ax_axial_length_mm has default max 50; set final value to exactly 50 + refined_params = { + "p1_cell_a": (4.1580, 0.0002), + "ax_axial_length_mm": (50.0, 0.01), + "p1_volume": (71.85, 0.01) + } + results_csv = _make_results_csv(refined_params, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, "number_independent_parameters": 2}) + + tth = model.payload.xrd_data.tth + lo, hi = model.payload.window() + profile_tth = [t for t in tth if lo <= t <= hi] + profile = _make_profile(profile_tth, [100.0] * len(profile_tth), [100.0] * len(profile_tth)) + peaks = _make_peak_list() + + runner = _fake_topas_runner(results_csv, profile, {"LaB6": peaks}) + + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + result = native_run.run_native(model, tmp_path, runner=runner) + limit_warnings = [w for w in result["warnings"] if w["code"] == "topas_parameter_at_limit"] + assert len(limit_warnings) == 1 + assert "Simple_Axial_Model.axial_length_mm" in limit_warnings[0]["field_path"] + assert "TOPAS's default limit" in limit_warnings[0]["message"] + + +def test_runner_phase_contributes_nothing_warning(tmp_path, monkeypatch): + """All I_after_scale_pks zero -> warning topas_phase_contributes_nothing.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + refined_params = {"p1_cell_a": (4.1580, 0.0002), "p1_scale": (0.0, 0.0), "p1_volume": (71.85, 0.01)} + results_csv = _make_results_csv(refined_params, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, "number_independent_parameters": 1}) + + tth = model.payload.xrd_data.tth + lo, hi = model.payload.window() + profile_tth = [t for t in tth if lo <= t <= hi] + profile = _make_profile(profile_tth, [100.0] * len(profile_tth), [100.0] * len(profile_tth)) + + # All I_after_scale zero + peaks_lines = [] + for i in range(5): + peaks_lines.append(f"{i} 0 0 1 4.0 10.0 100.0 0.0 0.0 0 0 0 0") + peaks = "\n".join(peaks_lines) + "\n" + + runner = _fake_topas_runner(results_csv, profile, {"LaB6": peaks}) + + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + result = native_run.run_native(model, tmp_path, runner=runner) + contrib_warnings = [w for w in result["warnings"] if w["code"] == "topas_phase_contributes_nothing"] + assert len(contrib_warnings) == 1 + assert "LaB6" in contrib_warnings[0]["message"] + + +def test_runner_background_column_chebyshev(tmp_path, monkeypatch): + """Background column: Chebyshev coefficients over profile X range.""" + recipe = _rietveld() + # Remove One_on_X and peaks, keep only Chebyshev + recipe["payload"]["background"] = { + "chebyshev": {"num_coefficients": 3, "coefficients": [10, 5, 1], "refine_flag": True} + } + model = schema.validate_recipe(recipe) + + refined_params = { + "p1_cell_a": (4.1580, 0.0002), + "bkg_bkg0__": (10.5, 0.1), + "bkg_bkg1__": (5.2, 0.1), + "bkg_bkg2__": (1.1, 0.1), + "p1_volume": (71.85, 0.01) + } + results_csv = _make_results_csv(refined_params, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, "number_independent_parameters": 4}) + + tth = model.payload.xrd_data.tth + lo, hi = model.payload.window() + profile_tth = [t for t in tth if lo <= t <= hi] + profile = _make_profile(profile_tth, [100.0] * len(profile_tth), [100.0] * len(profile_tth)) + peaks = _make_peak_list() + + runner = _fake_topas_runner(results_csv, profile, {"LaB6": peaks}) + + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + result = native_run.run_native(model, tmp_path, runner=runner) + + # Compute expected background + x_arr = np.array(profile_tth) + t = (2 * x_arr - (x_arr[0] + x_arr[-1])) / (x_arr[-1] - x_arr[0]) + expected_bkg = np.polynomial.chebyshev.chebval(t, [10.5, 5.2, 1.1]) + + profile_df = result["fit_profile"] + actual_bkg = profile_df["y_bkg"].values + np.testing.assert_allclose(actual_bkg, expected_bkg, rtol=1e-5) + + +def test_runner_peak_shape_integration(tmp_path): + """_peak_shape: each kind integrates to 1 numerically and split shapes are continuous at 0.""" + # Test pv (Lorentzian has long tails, so use wide range) + prm_pv = {"pv_fwhm": 1.0, "pv_lor": 0.5} + dx = np.linspace(-100, 100, 50000) + shape_pv = native_run._peak_shape("pv", prm_pv, dx) + assert abs(np.trapezoid(shape_pv, dx) - 1.0) < 1e-2 # 1% tolerance due to finite range + + # Test spv (continuity at 0) + prm_spv = {"spv_h1": 0.5, "spv_h2": 0.6, "spv_l1": 0.4, "spv_l2": 0.5} + shape_spv = native_run._peak_shape("spv", prm_spv, dx) + assert abs(np.trapezoid(shape_spv, dx) - 1.0) < 1e-2 + # Continuity: value at dx=0 from left and right should match + idx_zero = np.argmin(np.abs(dx)) + assert abs(shape_spv[idx_zero - 1] - shape_spv[idx_zero + 1]) / shape_spv[idx_zero] < 0.01 + + # Test spvii + prm_spvii = {"h1": 0.5, "h2": 0.6, "m1": 2.0, "m2": 2.5} + shape_spvii = native_run._peak_shape("spvii", prm_spvii, dx) + assert abs(np.trapezoid(shape_spvii, dx) - 1.0) < 1e-2 + assert abs(shape_spvii[idx_zero - 1] - shape_spvii[idx_zero + 1]) / shape_spvii[idx_zero] < 0.01 + + +def test_runner_no_tc_exe_generate_only(tmp_path, monkeypatch): + """No tc.exe -> success False, method topas_generate_only, files exist.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: None) + + # Create fake output dir named "output" so default_base_name returns parent name + out_dir = tmp_path / "output" + out_dir.mkdir() + result = native_run.run_native(model, out_dir) + + assert result["success"] is False + assert result["method"] == "topas_generate_only" + # default_base_name(output_dir) returns parent.name when output_dir.name == "output" + base = tmp_path.name + assert (out_dir / f"{base}.inp").exists() + assert (out_dir / f"{base}.xye").exists() + + +def test_runner_validation_warnings_appear_in_result(tmp_path, monkeypatch): + """topas_adp_converted warnings from validation appear in result.""" + recipe = _rietveld() + model = schema.validate_recipe(recipe) + + refined_params = {"p1_cell_a": (4.1580, 0.0002), "p1_volume": (71.85, 0.01)} + results_csv = _make_results_csv(refined_params, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, "number_independent_parameters": 1}) + + tth = model.payload.xrd_data.tth + lo, hi = model.payload.window() + profile_tth = [t for t in tth if lo <= t <= hi] + profile = _make_profile(profile_tth, [100.0] * len(profile_tth), [100.0] * len(profile_tth)) + peaks = _make_peak_list() + + runner = _fake_topas_runner(results_csv, profile, {"LaB6": peaks}) + + fake_tc = tmp_path / "TOPAS6" / "tc.exe" + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) + + result = native_run.run_native(model, tmp_path, runner=runner) + + adp_warnings = [w for w in result["warnings"] if w["code"] == "topas_adp_converted"] + assert len(adp_warnings) == 2 # La1 and B1 + + +# ============================================================================ +# C. Gateway tests +# ============================================================================ + + +def test_gateway_validate_native_dict(): + """gateway.validate on a native dict returns TopasRietveldRecipe.""" + result = gateway.validate(_rietveld()) + assert isinstance(result, schema.TopasRietveldRecipe) + + +def test_gateway_validate_legacy_recipe(): + """gateway.validate on 0.26.0 LaB6 example returns RecipeModel.""" + from powderline.schema import RecipeModel + + # Load the 0.26.0 example + example_path = Path(__file__).parent.parent / "examples" / "example_LaB6" / "input.json" + if example_path.exists(): + legacy_recipe = json.loads(example_path.read_text(encoding="utf-8")) + result = gateway.validate(legacy_recipe) + assert isinstance(result, RecipeModel) + + +def test_gateway_capabilities(): + """capabilities() includes topas.rietveld, topas.spf, supported_engine_versions==6.""" + caps = gateway.capabilities() + assert "topas.rietveld" in caps["workflows"] + assert "topas.spf" in caps["workflows"] + assert caps["supported_engine_versions"] == "==6" + + +def test_gateway_check_native_engine_version_no_declared(monkeypatch): + """No declared version -> EngineVersionError.""" + monkeypatch.setattr("powderline.gateways.topas.runner._read_topas_config", lambda: {}) + model = schema.validate_recipe(_rietveld()) + + with pytest.raises(EngineVersionError, match="not declared"): + gateway.check_native_engine_version(model) + + +def test_gateway_check_native_engine_version_wrong(monkeypatch): + """Declared version 7 -> EngineVersionError.""" + monkeypatch.setattr("powderline.gateways.topas.runner._read_topas_config", lambda: {"version": "7"}) + model = schema.validate_recipe(_rietveld()) + + with pytest.raises(EngineVersionError): + gateway.check_native_engine_version(model, topas_version="7") + + +def test_gateway_check_native_engine_version_matches(): + """Declared version 6 -> passes.""" + model = schema.validate_recipe(_rietveld()) + gateway.check_native_engine_version(model, topas_version="6") + + # Also "6.0" should work + gateway.check_native_engine_version(model, topas_version="6.0") + + +def test_gateway_check_native_engine_version_allow_unsupported(): + """allow_unsupported=True skips the check.""" + model = schema.validate_recipe(_rietveld()) + gateway.check_native_engine_version(model, topas_version="7", allow_unsupported=True) + + +def test_gateway_run_validate_only(tmp_path): + """gateway.run(native_dict, tmp, validate_only=True) returns method validate_only.""" + result = gateway.run(_rietveld(), tmp_path, validate_only=True) + + assert result["method"] == "validate_only" + assert result["simulation_mode"] is False + assert "warnings" in result + + +def test_runner_stated_limit_hit_named_stated(tmp_path, monkeypatch): + """A refined value ending at its stated bound is reported as the stated limit (A147 Q-L4).""" + model = schema.validate_recipe(_rietveld()) # B1 x refined with stated bounds [0.15, 0.25] + refined_params = {"p1_cell_a": (4.1580, 0.0002), "p1_a2_x": (0.25, 0.001), "p1_volume": (71.85, 0.01)} + results_csv = _make_results_csv(refined_params, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, + "number_independent_parameters": 2}) + lo, hi = model.payload.window() + profile_tth = [t for t in model.payload.xrd_data.tth if lo <= t <= hi] + profile = _make_profile(profile_tth, [100.0] * len(profile_tth), [100.0] * len(profile_tth)) + runner = _fake_topas_runner(results_csv, profile, {"LaB6": _make_peak_list()}) + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", + lambda *a, **kw: tmp_path / "TOPAS6" / "tc.exe") + result = native_run.run_native(model, tmp_path, runner=runner) + hits = [w for w in result["warnings"] if w["code"] == "topas_parameter_at_limit"] + assert [w["field_path"] for w in hits] == ["payload.phases.LaB6.atoms.B1.x"] + assert "the recipe's stated bound" in hits[0]["message"] From 5062d3c6254272331160074e8e16c8bd64f6abfe Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 12:37:59 -0400 Subject: [PATCH 05/16] re/05: fix two native TOPAS bugs found by the TOPAS 6 pack 2 runs - build_result matched TOPAS's profile X to the recipe's 2theta with searchsorted, so an X that TOPAS printed rounded above the recipe value (10 significant digits) missed its own point. Match the nearest point, for Ycalc and for the profile's weights. - The cell volume (category cell_volume) is not refined, so the out block skipped it and the unit-cell report had no volume. Export it like the derived values. - The fixtures README said lab6_spf has 38 peaks; it has 36. Assisted-by: claude-code:claude-opus-5-5 --- src/powderline/gateways/topas/native_run.py | 15 ++++++--- .../gateways/topas/native_writer.py | 2 +- tests/data/topas/native/README.md | 2 +- tests/test_topas_native.py | 32 +++++++++++++++++++ 4 files changed, 44 insertions(+), 7 deletions(-) diff --git a/src/powderline/gateways/topas/native_run.py b/src/powderline/gateways/topas/native_run.py index ad998e9..9feffdd 100644 --- a/src/powderline/gateways/topas/native_run.py +++ b/src/powderline/gateways/topas/native_run.py @@ -121,6 +121,13 @@ def _read_profile(path: Path) -> np.ndarray: return arr +def _nearest(grid: np.ndarray, x: np.ndarray) -> np.ndarray: + """Index of the grid point nearest each x (grid strictly increasing).""" + hi = np.clip(np.searchsorted(grid, x), 1, len(grid) - 1) + lo = hi - 1 + return np.where(np.abs(grid[lo] - x) <= np.abs(grid[hi] - x), lo, hi) + + def _diverged(what: str) -> EngineExecutionError: return EngineExecutionError(f"the refinement diverged: {what} is not finite (A130)") @@ -143,8 +150,7 @@ def build_result(model, native: NativeInput, out: Path, validated_warnings: list lo, hi = p.window() mask = (tth >= lo) & (tth <= hi) ycalc = np.full_like(tth, np.nan) - idx = np.searchsorted(tth, profile[:, 0]) - idx = np.clip(idx, 0, len(tth) - 1) + idx = _nearest(tth, profile[:, 0]) # TOPAS prints X to 10 significant digits near = np.abs(tth[idx] - profile[:, 0]) <= 1e-6 * np.maximum(np.abs(tth[idx]), 1.0) ycalc[idx[near]] = profile[near, 2] lacking = mask & (w > 0) & ~np.isfinite(ycalc) @@ -184,9 +190,8 @@ def build_result(model, native: NativeInput, out: Path, validated_warnings: list wavelength = _final(native, values, "lam_lo", p.instrument.radiation.lo.value) bkg = _background(model, native, values, profile[:, 0]) profile_rows = [] - for x, yo, yc, yb in zip(profile[:, 0], profile[:, 1], profile[:, 2], bkg): - i = int(np.searchsorted(tth, x)) - weight = w[min(i, len(w) - 1)] + for i, x, yo, yc, yb in zip(_nearest(tth, profile[:, 0]), profile[:, 0], profile[:, 1], profile[:, 2], bkg): + weight = w[i] s = math.sin(math.radians(x / 2)) profile_rows.append({"two_theta": x, "y_obs": yo, "y_weights": weight, "y_calc": yc, "y_diff": yo - yc, "y_bkg": yb, "q_values": 4 * math.pi * s / wavelength, diff --git a/src/powderline/gateways/topas/native_writer.py b/src/powderline/gateways/topas/native_writer.py index b328098..c201360 100644 --- a/src/powderline/gateways/topas/native_writer.py +++ b/src/powderline/gateways/topas/native_writer.py @@ -560,7 +560,7 @@ def _outputs(self) -> None: err = "" if self.out.simulation else ' out_fmt_err "%.12g\\n"' end = '\\n"' if self.out.simulation else '"' for name, info in list(self.out.params.items()) + list(self.out.derived.items()): - if info.category != "derived" and not info.refined: + if info.category not in ("derived", "cell_volume") and not info.refined: continue self.lines.append(f' out_record out_eqn = {name}; out_fmt "{name},%.12g,{end}{err}') diff --git a/tests/data/topas/native/README.md b/tests/data/topas/native/README.md index 2575e87..743a92b 100644 --- a/tests/data/topas/native/README.md +++ b/tests/data/topas/native/README.md @@ -7,7 +7,7 @@ the committed examples' data; the starting values are worked out as below. | Fixture | What it is | |---|---| | `lab6_rietveld.json` | LaB6 calibrant: TCHZ instrument refined (Z fixed), Chebyshev + one pv background peak, scale refined, cell and ADPs fixed | -| `lab6_spf.json` | LaB6 single peak fitting: 38 peaks; the LaB6 TCHZ instrument fixed; each peak refines position, intensity and its sample `gauss_fwhm`/`lor_fwhm` | +| `lab6_spf.json` | LaB6 single peak fitting: 36 peaks; the LaB6 TCHZ instrument fixed; each peak refines position, intensity and its sample `gauss_fwhm`/`lor_fwhm` | | `drx33_rietveld.json` | DRX_33 + Li4MgWO6 (C 1 2/m 1): cells, scales, Chebyshev and isotropic microstrain refined | | `ties_simulation.json` | `iters 0`: 1/3 constants, `y = 2x`, `y = x + 1/2`, coupled Uij, `b = a` | | `lab6_corrections.json` | LaB6 plus Zero_Error, Simple_Axial_Model (`Rs`), capillary, LP_Factor_Synchrotron, One_on_X, an spvii background peak, CS_L + CS_G (exercises the writer; not a physical model) | diff --git a/tests/test_topas_native.py b/tests/test_topas_native.py index 88be8e5..c152b31 100644 --- a/tests/test_topas_native.py +++ b/tests/test_topas_native.py @@ -852,3 +852,35 @@ def test_runner_stated_limit_hit_named_stated(tmp_path, monkeypatch): hits = [w for w in result["warnings"] if w["code"] == "topas_parameter_at_limit"] assert [w["field_path"] for w in hits] == ["payload.phases.LaB6.atoms.B1.x"] assert "the recipe's stated bound" in hits[0]["message"] + + +def test_writer_exports_cell_volume(): + """The cell volume is written out although it is not refined (pack 2: the volume was missing).""" + native = native_writer.render_native(schema.validate_recipe(_rietveld()), "test") + assert "prm p1_volume = Get(cell_volume); : 0" in native.inp_text + assert 'out_record out_eqn = p1_volume; out_fmt "p1_volume,%.12g,' in native.inp_text + + +def test_runner_profile_x_rounded_above_the_recipe_value(tmp_path, monkeypatch): + """TOPAS prints X to 10 significant digits; a value rounded up still matches its own point (pack 2).""" + model = schema.validate_recipe(_rietveld()) + results_csv = _make_results_csv({"p1_cell_a": (4.1580, 0.0002), "p1_volume": (71.85, 0.01)}, + {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, "number_independent_parameters": 1}) + lo, hi = model.payload.window() + tth = np.asarray(model.payload.xrd_data.tth, dtype=float) + w = np.asarray(model.payload.xrd_data.Itth_weights, dtype=float) + inside = tth[(tth >= lo) & (tth <= hi)] + printed = inside * (1 + 3e-10) # every X above its recipe value + yobs = [100.0] * len(printed) + ycalc = [100.0 + i % 7 for i in range(len(printed))] + runner = _fake_topas_runner(results_csv, _make_profile(printed, yobs, ycalc), + {"LaB6": _make_peak_list()}) + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", + lambda *a, **kw: tmp_path / "TOPAS6" / "tc.exe") + result = native_run.run_native(model, tmp_path, runner=runner) + + yo = np.asarray(model.payload.xrd_data.Itth, dtype=float) + m = (tth >= lo) & (tth <= hi) + expected = 100 * math.sqrt(np.sum(w[m] * (yo[m] - np.array(ycalc)) ** 2) / np.sum(w[m] * yo[m] ** 2)) + assert result["rwp"] == pytest.approx(expected, rel=1e-12) + assert result["fit_profile"]["y_weights"].tolist() == w[m].tolist() From 720d8838bba4ab99b2aea8cc68bea952a841e53b Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 13:53:55 -0400 Subject: [PATCH 06/16] =?UTF-8?q?re/05:=20fit=20limits=20on=20data=20point?= =?UTF-8?q?s=20(A149)=20=E2=80=94=20core=20rule=20+=20TOPAS=20writer?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit TOPAS fits the data points nearest start_X/finish_X (EB-59) and GSAS-II one point past a max between points (EB-54), so the same recipe range fitted different points per engine. Core fit_limits_on_data moves each stated end onto the first/last weighted data point inside the window; the TOPAS writer writes those as start_X/finish_X with the .xye's digits. TOPAS 6 pack 3: r_wp then equals core Rwp in all six fixtures. A window with no weighted point is now a validation error. Assisted-by: claude-code:claude-opus-5-5 --- .../gateways/topas/native_writer.py | 12 +++++----- src/powderline/schema_core.py | 24 ++++++++++++++++++- tests/test_schema_core.py | 17 +++++++++++++ tests/test_topas_native.py | 9 +++++++ 4 files changed, 55 insertions(+), 7 deletions(-) diff --git a/src/powderline/gateways/topas/native_writer.py b/src/powderline/gateways/topas/native_writer.py index c201360..d503680 100644 --- a/src/powderline/gateways/topas/native_writer.py +++ b/src/powderline/gateways/topas/native_writer.py @@ -45,7 +45,7 @@ TopasSpfRecipe, topas_space_group, ) -from powderline.schema_core import BoundedRefinableParameter +from powderline.schema_core import BoundedRefinableParameter, fit_limits_on_data from powderline.symmetry import analyze_site, cell_tie_groups, coupling_groups P = BoundedRefinableParameter @@ -216,11 +216,11 @@ def render(self) -> NativeInput: self._instrument_prms() self.lines.append(f'xdd "{self.base}.xye" xye_format') self.lines.append(f" x_calculation_step {fmt(c.x_calculation_step)}") - if p.fit_range is not None: - if p.fit_range.min is not None: - self.lines.append(f" start_X {fmt(p.fit_range.min)}") - if p.fit_range.max is not None: - self.lines.append(f" finish_X {fmt(p.fit_range.max)}") + start, finish = fit_limits_on_data(p.fit_range, p.xrd_data) # on data points (A149, EB-59) + if start is not None: + self.lines.append(f" start_X {fmt(start)}") + if finish is not None: + self.lines.append(f" finish_X {fmt(finish)}") self._geometry_and_corrections() self._emission() self._background() diff --git a/src/powderline/schema_core.py b/src/powderline/schema_core.py index ddb8e9a..7ed6ce8 100644 --- a/src/powderline/schema_core.py +++ b/src/powderline/schema_core.py @@ -537,7 +537,8 @@ def __get_pydantic_json_schema__(cls, core_schema, handler) -> dict: def check_fit_range_within_data(fit_range: Optional[FitRange], xrd_data: XRDData) -> None: - """Raise ``ValueError`` unless both ``fit_range`` ends lie within the data's 2theta span. + """Raise ``ValueError`` unless both ``fit_range`` ends lie within the data's 2theta span + and the window holds at least one point with a positive weight. A payload-level check (it needs the pattern): engine payload models call it from a model validator (A68). ``None`` (or an open end) means "the data limit". @@ -550,6 +551,27 @@ def check_fit_range_within_data(fit_range: Optional[FitRange], xrd_data: XRDData raise ValueError( f"fit_range {name} ({end}) is outside the data's 2theta range [{lo}, {hi}]" ) + fit_limits_on_data(fit_range, xrd_data) # the window holds a weighted point + + +def fit_limits_on_data(fit_range: Optional[FitRange], xrd_data: XRDData) -> tuple[Optional[float], Optional[float]]: + """The limits a gateway hands its engine: each stated end moved onto a data point (A149). + + A stated ``min`` becomes the first weighted point with 2theta >= min, a + stated ``max`` the last weighted point with 2theta <= max; an open end stays + ``None``. With its limits on data points every engine fits exactly the + points min <= 2theta <= max that core scores (A131): GSAS-II's slice ends one + point past a limit between points (EB-54), TOPAS takes the point nearest each + limit (EB-59). Raises ``ValueError`` when no weighted point lies in the window. + """ + if fit_range is None or (fit_range.min is None and fit_range.max is None): + return None, None + inside = [t for t, w in zip(xrd_data.tth, xrd_data.Itth_weights) + if w > 0 and (fit_range.min is None or t >= fit_range.min) + and (fit_range.max is None or t <= fit_range.max)] + if not inside: + raise ValueError(f"fit_range [{fit_range.min}, {fit_range.max}] holds no data point with a positive weight") + return (None if fit_range.min is None else inside[0]), (None if fit_range.max is None else inside[-1]) # --- background ------------------------------------------------------------- diff --git a/tests/test_schema_core.py b/tests/test_schema_core.py index b1a83a6..6fab669 100644 --- a/tests/test_schema_core.py +++ b/tests/test_schema_core.py @@ -2540,3 +2540,20 @@ class EnginePhase(Phase[RP]): validators["_space_group"] = dataclasses.replace(validators["_space_group"], func=lambda cls, v: v) with pytest.raises(TypeError, match=r"^EnginePhase replaces the core validator\(s\) _space_group"): EnginePhase.__pydantic_init_subclass__() + + +def test_fit_limits_on_data_snap_to_weighted_points_inside(): + """A149: each stated end moves onto the first/last weighted data point inside the window.""" + from powderline.schema_core import FitRange, XRDData, fit_limits_on_data + xrd = XRDData(tth=[1.0, 1.5, 2.0, 2.5, 3.0, 3.5], Itth=[1.0] * 6, Itth_weights=[1, 0, 1, 1, 0, 1]) + assert fit_limits_on_data(FitRange.model_validate([1.2, 3.2]), xrd) == (2.0, 2.5) # zero-weight 1.5, 3.0 skipped + assert fit_limits_on_data(FitRange.model_validate([2.0, 3.5]), xrd) == (2.0, 3.5) # ends on points stay + assert fit_limits_on_data(FitRange.model_validate([None, 3.2]), xrd) == (None, 2.5) # open end stays open + assert fit_limits_on_data(None, xrd) == (None, None) + + +def test_fit_range_without_a_weighted_point_rejected(): + from powderline.schema_core import FitRange, XRDData, check_fit_range_within_data + xrd = XRDData(tth=[1.0, 1.5, 2.0], Itth=[1.0] * 3, Itth_weights=[1, 0, 1]) + with pytest.raises(ValueError, match="no data point with a positive weight"): + check_fit_range_within_data(FitRange.model_validate([1.2, 1.8]), xrd) diff --git a/tests/test_topas_native.py b/tests/test_topas_native.py index c152b31..1cc76ac 100644 --- a/tests/test_topas_native.py +++ b/tests/test_topas_native.py @@ -884,3 +884,12 @@ def test_runner_profile_x_rounded_above_the_recipe_value(tmp_path, monkeypatch): expected = 100 * math.sqrt(np.sum(w[m] * (yo[m] - np.array(ycalc)) ** 2) / np.sum(w[m] * yo[m] ** 2)) assert result["rwp"] == pytest.approx(expected, rel=1e-12) assert result["fit_profile"]["y_weights"].tolist() == w[m].tolist() + + +def test_writer_fit_limits_on_data_points(): + """start_X/finish_X are the first/last data points inside fit_range, written as in the .xye (A149, EB-59).""" + recipe = json.loads((Path(__file__).parent / "data" / "topas" / "native" / "lab6_rietveld.json").read_text()) + native = native_writer.render_native(schema.validate_recipe(recipe), "test") + assert " start_X 1.000355998\n finish_X 14.99760389\n" in native.inp_text + xs = [line.split()[0] for line in native.xye_text.splitlines()] + assert "1.000355998" in xs and "14.99760389" in xs From 4347ae08786d8d0463fd40365506a77bdbc214f4 Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 14:19:16 -0400 Subject: [PATCH 07/16] re/05: GSAS-II fit limits on data points (A149, ledger R17, signed) run_refinement's fit-range read hands GSAS-II the first/last weighted data points inside fit_range (core fit_limits_on_data). GSAS-II's slice x[searchsorted(lo) : searchsorted(hi) + 1] is then exactly min <= 2theta <= max (EB-54): LaB6 n_obs 3767, GSAS-II Rwp = core Rwp. set_fit_range_hist and the call order are unchanged; the 0.26.0 path (legacy copy) is untouched. Code hash refreshed. Assisted-by: claude-code:claude-opus-5-5 --- src/powderline/_code_hash.json | 2 +- src/powderline/gateways/gsasii/executors.py | 3 ++- tests/test_gsasii_native_run.py | 10 ++++++++++ 3 files changed, 13 insertions(+), 2 deletions(-) diff --git a/src/powderline/_code_hash.json b/src/powderline/_code_hash.json index 8256b4b..73ec083 100644 --- a/src/powderline/_code_hash.json +++ b/src/powderline/_code_hash.json @@ -2,7 +2,7 @@ "gsasii_gateway_hashes": { "_legacy_executor.py": "b541c8646e4a67ad809696793ea09c27", "constraints.py": "dc7a28029d0a071cf35dd352e76eaee9", - "executors.py": "0761a600e29e5f2d314feffc167509ab", + "executors.py": "81ebfd54e379b01c863a2ddff0a01662", "extractors.py": "30cc981566bc069f2ba309cfc1f6242c", "helpers.py": "5829fa4cb24cc41a69f27271061926f0", "project.py": "90c618bf9b4433f6b4b876a4266a1781", diff --git a/src/powderline/gateways/gsasii/executors.py b/src/powderline/gateways/gsasii/executors.py index 03fcd75..30764ef 100644 --- a/src/powderline/gateways/gsasii/executors.py +++ b/src/powderline/gateways/gsasii/executors.py @@ -29,6 +29,7 @@ from powderline.gateways.gsasii.fit_report import fit_report from powderline.gateways.gsasii.sites import check_sites from powderline.exceptions import EngineExecutionError +from powderline.schema_core import fit_limits_on_data from powderline.gateways.gsasii.helpers import ( DEFAULT_HIST_SCALE_REFINE_FLAG, @@ -328,7 +329,7 @@ def run_refinement(recipe: GsasiiRietveldRecipe | GsasiiSpfRecipe, output_dir: P set_hist_scale(proj, hist, hist_scale_val=DEFAULT_HIST_SCALE_VAL, hist_scale_refine_flag=DEFAULT_HIST_SCALE_REFINE_FLAG, print_info=verbose) # 5. Set fit range - fit_range = (recipe.payload.fit_range.min, recipe.payload.fit_range.max) if recipe.payload.fit_range else (None, None) + fit_range = fit_limits_on_data(recipe.payload.fit_range, recipe.payload.xrd_data) # on data points (A149, R17) if fit_range != (None, None): set_fit_range_hist(hist, fit_range, print_info=verbose) diff --git a/tests/test_gsasii_native_run.py b/tests/test_gsasii_native_run.py index d041596..3d6588a 100644 --- a/tests/test_gsasii_native_run.py +++ b/tests/test_gsasii_native_run.py @@ -60,6 +60,16 @@ def test_standard_fit_statistics_and_engine_details(lab6_result): json.dumps(d) # crosses the server boundary + +def test_gsasii_fits_exactly_the_stated_window(lab6_result): + """A149/R17: limits on data points, so GSAS-II's slice is min <= 2theta <= max (EB-54) and its Rwp is core's.""" + d = lab6_result["engine_details"] + payload = _lab6()["payload"] + lo, hi = payload["fit_range"] + inside = [t for t, w in zip(payload["xrd_data"]["tth"], payload["xrd_data"]["Itth_weights"]) if w > 0 and lo <= t <= hi] + assert d["n_obs"] == len(inside) == 3767 + assert lab6_result["rwp"] == pytest.approx(d["rwp"], rel=1e-9) + def test_warnings_carried_with_full_paths(lab6_result): codes = {w["code"]: w for w in lab6_result["warnings"]} assert lab6_result["warnings"][0]["field_path"] == "payload.phases.LaB6.peak_broadening.size_broadening" From c677b0df7c910d12acaef524b9d1581d45da711f Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 14:34:43 -0400 Subject: [PATCH 08/16] re/05: TOPAS background-run INP (A152) TOPAS 6 cannot output the background (Get(bkg) = 0, C17; phase_out_X and Get(phase_ycalc) are TOPAS 7 only, C34), and the computed y_bkg misses TOPAS's convolutions of background peaks. render_background writes a second INP: the main run's .xye, window, corrections, emission and background with every parameter fixed at its refined value, no str phases or SPF peaks, iters 0; its Ycalc is the background. Runner integration follows the TOPAS 6 check (probe pack 5). Assisted-by: claude-code:claude-opus-5-5 --- .../gateways/topas/native_writer.py | 75 +++++++++++++++---- tests/test_topas_native.py | 26 +++++++ 2 files changed, 86 insertions(+), 15 deletions(-) diff --git a/src/powderline/gateways/topas/native_writer.py b/src/powderline/gateways/topas/native_writer.py index d503680..9329383 100644 --- a/src/powderline/gateways/topas/native_writer.py +++ b/src/powderline/gateways/topas/native_writer.py @@ -27,6 +27,11 @@ count, every refined parameter and derived value with its ESD), the profile (X, Yobs, Ycalc; no ``Get(bkg)``, which is 0 on TOPAS 6, C17), and one ``phase_out`` reflection list per phase. +- **Background run (A152):** TOPAS 6 cannot output the background (C17, C34), + so :func:`render_background` writes a second INP: the same data, window, + corrections, emission and background, every parameter fixed at its refined + value, no ``str`` phases or SPF peaks, ``iters 0``. Its Ycalc is the + background with every convolution TOPAS applies. """ from __future__ import annotations @@ -142,9 +147,11 @@ def affine_text(k: Fraction, rep: str, c: Fraction) -> str: class _Writer: - def __init__(self, model, base_name: str): + def __init__(self, model, base_name: str, background_values: Optional[dict] = None): self.model = model self.base = base_name + self.data_base = base_name + self.bkg_values = background_values # TOPAS name -> refined value: the background run (A152) self.p = model.payload self.out = NativeInput(inp_text="", xye_text="", dropped_points=0, results_file=f"{base_name}{RESULTS_SUFFIX}", @@ -169,6 +176,8 @@ def keyword_token(self, name: str, p: P, info: ParamInfo, scale: float = 1.0, info.limits = (lo if lo is not None else default[0], hi if hi is not None else default[1]) info.limit_source = _sources((lo, hi), info.limits) self._register(name, info) + if self.bkg_values is not None: + return f"!{name} {fmt(self.bkg_values.get(name, p.value * scale))}" text = f"{name if p.refine_flag else '!' + name} {fmt(p.value * scale)}" if p.refine_flag: if lo is not None: @@ -186,6 +195,8 @@ def prm_line(self, name: str, p: P, info: ParamInfo, kind: str, indent: str = "" p.max if p.max is not None else _number(dmax)) info.limit_source = _sources((p.min, p.max), info.limits) self._register(name, info) + if self.bkg_values is not None: + return f"{indent}prm !{name} {fmt(self.bkg_values.get(name, p.value))}" if not p.refine_flag: return f"{indent}prm !{name} {fmt(p.value)}" parts = [f"{indent}prm {name} {fmt(p.value)}"] @@ -205,16 +216,19 @@ def render(self) -> NativeInput: p = self.p c = p.refinement_controls schema = self.model.schema_name + background_run = self.bkg_values is not None self.lines += [ f"' Generated by PowderLine from a {schema} recipe (topas engine schema " - f"{self.model.engine_schema_version}, TOPAS {self.model.engine_version})", - f"iters {c.iters}", + f"{self.model.engine_schema_version}, TOPAS {self.model.engine_version})" + + ("; background run: refined values fixed, no phases (A152)" if background_run else ""), + f"iters {0 if background_run else c.iters}", ] - if not self.out.simulation: + if not self.out.simulation and not background_run: self.lines.append("do_errors") self.lines += [f"chi2_convergence_criteria {fmt(c.chi2_convergence_criteria)}", ""] - self._instrument_prms() - self.lines.append(f'xdd "{self.base}.xye" xye_format') + if not background_run: + self._instrument_prms() + self.lines.append(f'xdd "{self.data_base}.xye" xye_format') self.lines.append(f" x_calculation_step {fmt(c.x_calculation_step)}") start, finish = fit_limits_on_data(p.fit_range, p.xrd_data) # on data points (A149, EB-59) if start is not None: @@ -224,13 +238,16 @@ def render(self) -> NativeInput: self._geometry_and_corrections() self._emission() self._background() - if isinstance(self.model, TopasRietveldRecipe): - for i, (name, phase) in enumerate(p.phases.items(), start=1): - self._phase(i, name, phase) + if background_run: + self._profile_output() else: - for i, peak in enumerate(p.single_peaks, start=1): - self._single_peak(i, peak) - self._outputs() + if isinstance(self.model, TopasRietveldRecipe): + for i, (name, phase) in enumerate(p.phases.items(), start=1): + self._phase(i, name, phase) + else: + for i, peak in enumerate(p.single_peaks, start=1): + self._single_peak(i, peak) + self._outputs() self.out.inp_text = "\n".join(self.lines) + "\n" self.out.xye_text, self.out.dropped_points = render_xye(p.xrd_data) return self.out @@ -334,8 +351,11 @@ def _background(self) -> None: return if bg.chebyshev is not None: ch = bg.chebyshev - name = CHEBYSHEV_NAME if ch.refine_flag else f"!{CHEBYSHEV_NAME}" - self.lines.append(f" bkg {name} " + " ".join(fmt(v) for v in ch.coefficients)) + coefficients = ch.coefficients + if self.bkg_values is not None: + coefficients = [self.bkg_values.get(f"{CHEBYSHEV_NAME}_bkg{i}__", v) for i, v in enumerate(coefficients)] + name = CHEBYSHEV_NAME if ch.refine_flag and self.bkg_values is None else f"!{CHEBYSHEV_NAME}" + self.lines.append(f" bkg {name} " + " ".join(fmt(v) for v in coefficients)) for i in range(ch.num_coefficients): self._register(f"{CHEBYSHEV_NAME}_bkg{i}__", ParamInfo( path=f"payload.background.chebyshev.coefficients.{i}", category="background", @@ -542,7 +562,7 @@ def _spf_totals(self, pfx: str, i: int, peak) -> None: # --- outputs ------------------------------------------------------------------------- - def _outputs(self) -> None: + def _profile_output(self) -> None: self.lines += [ "", f'xdd_out "{self.out.profile_file}" load out_record out_fmt out_eqn', @@ -551,6 +571,11 @@ def _outputs(self) -> None: ' " %.10g" = Yobs;', ' " %.10g\\n" = Ycalc;', "}", + ] + + def _outputs(self) -> None: + self._profile_output() + self.lines += [ "", f'out "{self.out.results_file}"', ' out_record out_fmt "parameter,value,esd\\n"', @@ -617,3 +642,23 @@ def render_xye(xrd) -> tuple[str, int]: def render_native(model: TopasRietveldRecipe | TopasSpfRecipe, base_name: str) -> NativeInput: """Render a validated native recipe to TOPAS input (pure).""" return _Writer(model, base_name).render() + + +def background_base(base_name: str) -> str: + """The background run's base name (A152): ``_bkg`` (it reads ``.xye``).""" + return f"{base_name}_bkg" + + +def has_background(model) -> bool: + """Whether the recipe models a background (else the background column is 0).""" + bg = model.payload.background + return bg is not None and (bg.chebyshev is not None or bg.One_on_X is not None or bool(bg.peaks)) + + +def render_background(model: TopasRietveldRecipe | TopasSpfRecipe, base_name: str, values: dict) -> NativeInput: + """The background run's INP (A152, pure): the main run's ``.xye``, window, corrections, emission and + background, every parameter fixed at ``values`` (TOPAS name -> refined value; the recipe value where absent), + no ``str`` phases or SPF peaks, ``iters 0``; the profile goes to ``_bkg_profile.txt``.""" + w = _Writer(model, background_base(base_name), background_values=values) + w.data_base = base_name + return w.render() diff --git a/tests/test_topas_native.py b/tests/test_topas_native.py index 1cc76ac..c66c725 100644 --- a/tests/test_topas_native.py +++ b/tests/test_topas_native.py @@ -893,3 +893,29 @@ def test_writer_fit_limits_on_data_points(): assert " start_X 1.000355998\n finish_X 14.99760389\n" in native.inp_text xs = [line.split()[0] for line in native.xye_text.splitlines()] assert "1.000355998" in xs and "14.99760389" in xs + + +def test_render_background_run(): + """A152: same data/window/corrections/background, refined values fixed, no phases or SPF peaks, iters 0.""" + recipe = json.loads((Path(__file__).parent / "data" / "topas" / "native" / "lab6_corrections.json").read_text()) + model = schema.validate_recipe(recipe) + main = native_writer.render_native(model, "run") + values = {"bkg_bkg0__": -746.49, "oox": 0.000161, "bkpk1_h1": 211.48, "ze_th2_offset": 0.0025, + "p1_scale": 1.8e-8} + bkg = native_writer.render_background(model, "run", values) + text = bkg.inp_text + assert 'xdd "run.xye" xye_format' in text and bkg.profile_file == "run_bkg_profile.txt" + assert "iters 0" in text and "do_errors" not in text + assert "str" not in text.split() and "phase_name" not in text and '\nout "' not in text + assert " bkg !bkg -746.49 " in text # refined value fixed; the rest as stated + assert "prm !oox 0.000161" in text and "prm !ze_th2_offset 0.0025" in text + assert "h1 !bkpk1_h1 211.48" in text and "ZE(, ze_th2_offset)" in text and "Simple_Axial_Model(" in text + for line in (" start_X 1.000355998", " finish_X 14.99760389", " Rs 217.5", " capillary_parallel_beam"): + assert line in main.inp_text.splitlines() and line in text.splitlines() + assert native_writer.has_background(model) + + +def test_render_background_spf_has_no_peaks(): + recipe = json.loads((Path(__file__).parent / "data" / "topas" / "native" / "lab6_spf.json").read_text()) + text = native_writer.render_background(schema.validate_recipe(recipe), "s", {}).inp_text + assert "xo_Is" not in text and "spf1_" not in text and "bkg !bkg" in text From 8cd5c864bc83db3abf3fbab329c904c348bb1faa Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 14:55:19 -0400 Subject: [PATCH 09/16] re/05: background column from TOPAS's background run (A152) After the fit, run_native runs the background-only INP (render_background: refined values fixed, no phases, iters 0) and build_result reads its Ycalc as y_bkg, so the column carries every convolution TOPAS applies. Without that profile the column is empty with a topas_background_not_calculated warning; a stale profile is removed first. The computed background (Chebyshev + analytic peak shapes, which missed the convolutions) is gone. TOPAS 6 pack 5: the background run matches the analytic Chebyshev to 1e-7 where no peaks or convolutions apply, and Ycalc >= background everywhere. Assisted-by: claude-code:claude-opus-5-5 --- src/powderline/gateways/topas/native_run.py | 118 ++++++++++---------- tests/test_topas_native.py | 113 +++++++++---------- 2 files changed, 113 insertions(+), 118 deletions(-) diff --git a/src/powderline/gateways/topas/native_run.py b/src/powderline/gateways/topas/native_run.py index 9feffdd..2d31ffe 100644 --- a/src/powderline/gateways/topas/native_run.py +++ b/src/powderline/gateways/topas/native_run.py @@ -10,8 +10,10 @@ judged from **fresh expected output files** (written during this run); - TOPAS's messages go to the console window only (C14), so everything reported comes from those files; -- ``Get(bkg)`` is 0 (C17): the background column is computed here from the - refined terms (C18 basis; background peaks per A147 Q-B3); +- ``Get(bkg)`` is 0 (C17) and ``phase_out_X`` is TOPAS 7 only (C34): the + background column comes from a second TOPAS run, the background alone at + the refined values (``render_background``, A152), so it carries every + convolution TOPAS applies (and TOPAS's last-point behaviour, C33); - ``_LIMIT_`` markers are unreliable (C21): limit hits are checked here against the fixed limits the writer recorded (A147 Q-L4); - a non-finite term silently zeroes a phase (C23): a phase whose calculated @@ -34,7 +36,14 @@ from powderline import reports from powderline.exceptions import EngineExecutionError, StructuredWarning from powderline.fitstats import compute_fit_statistics -from powderline.gateways.topas.native_writer import CHEBYSHEV_NAME, NativeInput, render_native +from powderline.gateways.topas.native_writer import ( + PROFILE_SUFFIX, + NativeInput, + background_base, + has_background, + render_background, + render_native, +) from powderline.gateways.topas.roundtrip import PEAK_LIST_COLUMNS, parse_peak_list, parse_results_csv from powderline.gateways.topas.runner import discover_tc_exe from powderline.gateways.topas.schema import TopasRietveldRecipe @@ -108,9 +117,30 @@ def run_native(model, output_dir, *, base_name: str | None = None, topas_dir=Non f"TOPAS stopped without writing its results ({', '.join(missing)} missing or not updated in {out}). " "TOPAS reports the reason only in its console window; run the INP in a terminal to see it. The " f"expanded input is in {tc.parent / 'tc.log'}.") + _run_background(model, native, out, tc, runner) return build_result(model, native, out, validated_warnings, elapsed=time.time() - started) +def _run_background(model, native: NativeInput, out: Path, tc: Path, runner) -> None: + """The background run (A152): the background alone at the refined values; its profile is ``y_bkg``. + + A stale background profile is removed first, so ``build_result`` reads only + this run's. Skipped when nothing models a background or the fit diverged + (``build_result`` then reports the divergence). + """ + base = native.profile_file[: -len(PROFILE_SUFFIX)] + bkg_base = background_base(base) + (out / f"{bkg_base}{PROFILE_SUFFIX}").unlink(missing_ok=True) + if not has_background(model): + return + _, values = parse_results_csv((out / native.results_file).read_text(encoding="utf-8")) + if any(v is None for v, _ in values.values()): + return + bkg = render_background(model, base, {name: v for name, (v, _) in values.items()}) + (out / f"{bkg_base}.inp").write_text(bkg.inp_text, encoding="utf-8", newline="\n") + run_tc(tc, out / f"{bkg_base}.inp", runner=runner) + + # --- reading TOPAS's files -------------------------------------------------------------- @@ -188,7 +218,9 @@ def build_result(model, native: NativeInput, out: Path, validated_warnings: list spf_rows, spf_diag = _spf_rows(model, native, values) if not isinstance(model, TopasRietveldRecipe) else ([], []) wavelength = _final(native, values, "lam_lo", p.instrument.radiation.lo.value) - bkg = _background(model, native, values, profile[:, 0]) + bkg, bkg_warning = _background_column(model, native, out, profile[:, 0]) + if bkg_warning is not None: + warnings.append(bkg_warning) profile_rows = [] for i, x, yo, yc, yb in zip(_nearest(tth, profile[:, 0]), profile[:, 0], profile[:, 1], profile[:, 2], bkg): weight = w[i] @@ -361,66 +393,32 @@ def _spf_rows(model, native: NativeInput, values: dict) -> tuple[list[dict], lis return rows, diag -# --- background column (A147 Q-B3; C17, C18) ------------------------------------------------ +# --- background column (A152; C17, C34) --------------------------------------------------- -def _background(model, native: NativeInput, values: dict, x: np.ndarray) -> np.ndarray: - """Chebyshev (T_n over the calculated window, C18) + One_on_X + background peaks at the run's values. +def _background_column(model, native: NativeInput, out: Path, x: np.ndarray): + """``y_bkg`` at the profile's X: the background run's Ycalc (A152); 0 when no background is modelled. - Background peaks are unit-area pv / split-pv / split-PVII shapes times ``I`` - at ``xo`` + zero error; the xdd-level axial and capillary convolutions are - not applied to this column (the fit itself has them). + Returns ``(column, warning)``; without the background run's profile the + column is empty (NaN) and the warning says so. """ - bg = model.payload.background - y = np.zeros_like(x) - if bg is None or len(x) == 0: - return y - if bg.chebyshev is not None: - coeffs = [_final(native, values, f"{CHEBYSHEV_NAME}_bkg{n}__", c) for n, c in enumerate(bg.chebyshev.coefficients)] - t = (2 * x - (x[0] + x[-1])) / (x[-1] - x[0]) if x[-1] != x[0] else np.zeros_like(x) - y += np.polynomial.chebyshev.chebval(t, coeffs) - if bg.One_on_X is not None: - y += _final(native, values, "oox", bg.One_on_X.value) / x - corr = model.payload.instrument.corrections - zero = 0.0 - if corr is not None and corr.Zero_Error is not None: - zero = _final(native, values, "ze_th2_offset", corr.Zero_Error.th2_offset.value) - for i, pk in enumerate(bg.peaks or [], start=1): - v = lambda n, rec: _final(native, values, f"bkpk{i}_{n}", rec.value) # noqa: E731 - pos = v("xo", pk.xo) + zero - area = v("I", pk.I) - prm = {n: v(n, rec) for n, rec in pk.parameters.items()} - y += area * _peak_shape(pk.peak_type, prm, x - pos) - return y - - -def _pv(dx, fwhm, eta): - g = (2 / fwhm) * math.sqrt(math.log(2) / math.pi) * np.exp(-4 * math.log(2) * dx ** 2 / fwhm ** 2) - lor = (2 / (math.pi * fwhm)) / (1 + 4 * dx ** 2 / fwhm ** 2) - return eta * lor + (1 - eta) * g - - -def _pvii_unit_height(dx, fwhm, m): - return (1 + 4 * (2 ** (1 / m) - 1) * dx ** 2 / fwhm ** 2) ** (-m) - - -def _pvii_half_area(fwhm, m): - """Area of one half of a unit-height Pearson VII.""" - return 0.5 * fwhm * math.sqrt(math.pi) * math.gamma(m - 0.5) / (2 * math.sqrt(2 ** (1 / m) - 1) * math.gamma(m)) - - -def _peak_shape(kind: str, prm: dict, dx: np.ndarray) -> np.ndarray: - """Unit-area peak (TR p. 39, Tables 6.1/6.2): split halves meet at the peak (one height).""" - if kind == "pv": - return _pv(dx, prm["pv_fwhm"], prm["pv_lor"]) - if kind == "spv": - f1, f2 = 2 * prm["spv_h1"], 2 * prm["spv_h2"] - h1, h2 = _pv(0.0, f1, prm["spv_l1"]), _pv(0.0, f2, prm["spv_l2"]) - shape = np.where(dx < 0, _pv(dx, f1, prm["spv_l1"]) / h1, _pv(dx, f2, prm["spv_l2"]) / h2) - return shape / (0.5 / h1 + 0.5 / h2) - f1, f2 = 2 * prm["h1"], 2 * prm["h2"] - shape = np.where(dx < 0, _pvii_unit_height(dx, f1, prm["m1"]), _pvii_unit_height(dx, f2, prm["m2"])) - return shape / (_pvii_half_area(f1, prm["m1"]) + _pvii_half_area(f2, prm["m2"])) + if not has_background(model): + return np.zeros_like(x), None + path = out / f"{background_base(native.profile_file[: -len(PROFILE_SUFFIX)])}{PROFILE_SUFFIX}" + column = np.full_like(x, np.nan) + if path.is_file(): + bkg = _read_profile(path) + if len(bkg): + idx = _nearest(bkg[:, 0], x) if len(bkg) > 1 else np.zeros(len(x), dtype=int) + near = np.abs(bkg[idx, 0] - x) <= 1e-6 * np.maximum(np.abs(x), 1.0) + column[near] = bkg[idx[near], 2] + if np.isfinite(column).all(): + return column, None + return column, StructuredWarning( + code="topas_background_not_calculated", + message=(f"the background column is empty where TOPAS's background run ({path.name}) gave no value: " + "TOPAS 6 cannot report the background of the fit itself (A152)"), + field_path="payload.background") def run_native_validate(model, warnings_from=None) -> dict: diff --git a/tests/test_topas_native.py b/tests/test_topas_native.py index c66c725..3307b9d 100644 --- a/tests/test_topas_native.py +++ b/tests/test_topas_native.py @@ -289,13 +289,22 @@ def test_writer_render_xye_drops_zero_weight(): # ============================================================================ -def _fake_topas_runner(results_csv_content, profile_content, peaks_content=None): - """Return a fake runner that writes the specified output files.""" +def _fake_topas_runner(results_csv_content, profile_content, peaks_content=None, bkg_profile_content=None): + """Return a fake runner that writes the specified output files. + + The background run (``_bkg.inp``, A152) writes only its profile: + ``bkg_profile_content``, else the main profile. + """ def runner(cmd, cwd, capture_output=True): # cmd is [tc, inp_path] inp_path = Path(cmd[1]) base = inp_path.stem out_dir = inp_path.parent + if base.endswith("_bkg"): + (out_dir / f"{base}_profile.txt").write_text( + bkg_profile_content if bkg_profile_content is not None else profile_content, + encoding="utf-8", newline="\n") + return MagicMock(returncode=0) # Write the files TOPAS would write (out_dir / f"{base}_results.csv").write_text(results_csv_content, encoding="utf-8", newline="\n") @@ -654,68 +663,56 @@ def test_runner_phase_contributes_nothing_warning(tmp_path, monkeypatch): assert "LaB6" in contrib_warnings[0]["message"] -def test_runner_background_column_chebyshev(tmp_path, monkeypatch): - """Background column: Chebyshev coefficients over profile X range.""" - recipe = _rietveld() - # Remove One_on_X and peaks, keep only Chebyshev - recipe["payload"]["background"] = { - "chebyshev": {"num_coefficients": 3, "coefficients": [10, 5, 1], "refine_flag": True} - } - model = schema.validate_recipe(recipe) +def _bkg_case(tmp_path, monkeypatch, recipe=None, bkg_profile=None, write_bkg=True): + model = schema.validate_recipe(recipe or _rietveld()) + refined = {"p1_cell_a": (4.1580, 0.0002), "bkg_bkg0__": (10.5, 0.1), "p1_volume": (71.85, 0.01)} + results_csv = _make_results_csv(refined, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, + "number_independent_parameters": 2}) + lo, hi = model.payload.window() + xs = [t for t in model.payload.xrd_data.tth if lo <= t <= hi] + profile = _make_profile(xs, [100.0] * len(xs), [100.0] * len(xs)) + calls = [] + inner = _fake_topas_runner(results_csv, profile, {"LaB6": _make_peak_list()}, + bkg_profile_content=bkg_profile or _make_profile(xs, [100.0] * len(xs), + [40.0 + i for i in range(len(xs))])) - refined_params = { - "p1_cell_a": (4.1580, 0.0002), - "bkg_bkg0__": (10.5, 0.1), - "bkg_bkg1__": (5.2, 0.1), - "bkg_bkg2__": (1.1, 0.1), - "p1_volume": (71.85, 0.01) - } - results_csv = _make_results_csv(refined_params, {"r_wp": 8.5, "r_exp": 5.2, "gof": 1.6, "number_independent_parameters": 4}) + def runner(cmd, cwd, capture_output=True): + calls.append(Path(cmd[1]).name) + if Path(cmd[1]).stem.endswith("_bkg") and not write_bkg: + return MagicMock(returncode=0) + return inner(cmd, cwd, capture_output) - tth = model.payload.xrd_data.tth - lo, hi = model.payload.window() - profile_tth = [t for t in tth if lo <= t <= hi] - profile = _make_profile(profile_tth, [100.0] * len(profile_tth), [100.0] * len(profile_tth)) - peaks = _make_peak_list() + monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", + lambda *a, **kw: tmp_path / "TOPAS6" / "tc.exe") + return native_run.run_native(model, tmp_path, base_name="run", runner=runner), calls, xs - runner = _fake_topas_runner(results_csv, profile, {"LaB6": peaks}) - fake_tc = tmp_path / "TOPAS6" / "tc.exe" - monkeypatch.setattr("powderline.gateways.topas.native_run.discover_tc_exe", lambda *a, **kw: fake_tc) +def test_runner_background_column_from_the_background_run(tmp_path, monkeypatch): + """A152: a second TOPAS run (background alone, refined values fixed) gives y_bkg.""" + result, calls, xs = _bkg_case(tmp_path, monkeypatch) + assert calls == ["run.inp", "run_bkg.inp"] + bkg_inp = (tmp_path / "run_bkg.inp").read_text() + assert "iters 0" in bkg_inp and " bkg !bkg 10.5 " in bkg_inp and "str" not in bkg_inp.split() + assert result["fit_profile"]["y_bkg"].tolist() == [40.0 + i for i in range(len(xs))] + assert not [w for w in result["warnings"] if w["code"] == "topas_background_not_calculated"] - result = native_run.run_native(model, tmp_path, runner=runner) - # Compute expected background - x_arr = np.array(profile_tth) - t = (2 * x_arr - (x_arr[0] + x_arr[-1])) / (x_arr[-1] - x_arr[0]) - expected_bkg = np.polynomial.chebyshev.chebval(t, [10.5, 5.2, 1.1]) - - profile_df = result["fit_profile"] - actual_bkg = profile_df["y_bkg"].values - np.testing.assert_allclose(actual_bkg, expected_bkg, rtol=1e-5) - - -def test_runner_peak_shape_integration(tmp_path): - """_peak_shape: each kind integrates to 1 numerically and split shapes are continuous at 0.""" - # Test pv (Lorentzian has long tails, so use wide range) - prm_pv = {"pv_fwhm": 1.0, "pv_lor": 0.5} - dx = np.linspace(-100, 100, 50000) - shape_pv = native_run._peak_shape("pv", prm_pv, dx) - assert abs(np.trapezoid(shape_pv, dx) - 1.0) < 1e-2 # 1% tolerance due to finite range - - # Test spv (continuity at 0) - prm_spv = {"spv_h1": 0.5, "spv_h2": 0.6, "spv_l1": 0.4, "spv_l2": 0.5} - shape_spv = native_run._peak_shape("spv", prm_spv, dx) - assert abs(np.trapezoid(shape_spv, dx) - 1.0) < 1e-2 - # Continuity: value at dx=0 from left and right should match - idx_zero = np.argmin(np.abs(dx)) - assert abs(shape_spv[idx_zero - 1] - shape_spv[idx_zero + 1]) / shape_spv[idx_zero] < 0.01 - - # Test spvii - prm_spvii = {"h1": 0.5, "h2": 0.6, "m1": 2.0, "m2": 2.5} - shape_spvii = native_run._peak_shape("spvii", prm_spvii, dx) - assert abs(np.trapezoid(shape_spvii, dx) - 1.0) < 1e-2 - assert abs(shape_spvii[idx_zero - 1] - shape_spvii[idx_zero + 1]) / shape_spvii[idx_zero] < 0.01 +def test_runner_background_run_missing_leaves_the_column_empty(tmp_path, monkeypatch): + """No background profile (or a stale one from an earlier run): y_bkg empty + a warning; the fit stands.""" + (tmp_path / "run_bkg_profile.txt").write_text("1 2 3\n", encoding="utf-8") # stale: removed before the run + result, calls, _ = _bkg_case(tmp_path, monkeypatch, write_bkg=False) + assert result["success"] is True and calls == ["run.inp", "run_bkg.inp"] + assert result["fit_profile"]["y_bkg"].isna().all() + hits = [w for w in result["warnings"] if w["code"] == "topas_background_not_calculated"] + assert [w["field_path"] for w in hits] == ["payload.background"] + + +def test_runner_no_background_modelled_is_zero_and_no_second_run(tmp_path, monkeypatch): + recipe = _rietveld() + recipe["payload"].pop("background") + result, calls, _ = _bkg_case(tmp_path, monkeypatch, recipe=recipe) + assert calls == ["run.inp"] + assert (result["fit_profile"]["y_bkg"] == 0).all() def test_runner_no_tc_exe_generate_only(tmp_path, monkeypatch): From 450c803b0a268a629c8a2a9bab730958c5d82b0c Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 14:55:20 -0400 Subject: [PATCH 10/16] re/05: TOPAS 6 goldens for the six native fixtures + roundtrip tests TOPAS-64 Version 6 outputs (devkit packs 3 and 5): the writer's INP, the results CSV, profile, reflection lists and the background run. The tests check the writer still emits those INPs (main and background) and that the result built from TOPAS's files has core Rwp = TOPAS r_wp (A149), 3767 points, requested = varied, y_bkg = the background run, TOPAS's refined values and, for DRX_33, the cells. Assisted-by: claude-code:claude-opus-5-5 --- tests/data/topas/native/README.md | 10 + .../native/golden/drx33_rietveld__snapped.inp | 125 + .../golden/drx33_rietveld__snapped_bkg.inp | 17 + .../drx33_rietveld__snapped_bkg_profile.txt | 3767 +++++++++++++++++ .../drx33_rietveld__snapped_p1_peaks.txt | 18 + .../drx33_rietveld__snapped_p2_peaks.txt | 515 +++ .../drx33_rietveld__snapped_profile.txt | 3767 +++++++++++++++++ .../drx33_rietveld__snapped_results.csv | 26 + .../golden/lab6_corrections__snapped.inp | 105 + .../golden/lab6_corrections__snapped_bkg.inp | 30 + .../lab6_corrections__snapped_bkg_profile.txt | 3767 +++++++++++++++++ .../lab6_corrections__snapped_p1_peaks.txt | 53 + .../lab6_corrections__snapped_profile.txt | 3767 +++++++++++++++++ .../lab6_corrections__snapped_results.csv | 31 + .../golden/lab6_pv_full_axial__snapped.inp | 97 + .../lab6_pv_full_axial__snapped_bkg.inp | 30 + ...ab6_pv_full_axial__snapped_bkg_profile.txt | 3767 +++++++++++++++++ .../lab6_pv_full_axial__snapped_p1_peaks.txt | 53 + .../lab6_pv_full_axial__snapped_profile.txt | 3767 +++++++++++++++++ .../lab6_pv_full_axial__snapped_results.csv | 26 + .../native/golden/lab6_rietveld__snapped.inp | 84 + .../golden/lab6_rietveld__snapped_bkg.inp | 20 + .../lab6_rietveld__snapped_bkg_profile.txt | 3767 +++++++++++++++++ .../lab6_rietveld__snapped_p1_peaks.txt | 53 + .../golden/lab6_rietveld__snapped_profile.txt | 3767 +++++++++++++++++ .../golden/lab6_rietveld__snapped_results.csv | 23 + .../topas/native/golden/lab6_spf__snapped.inp | 507 +++ .../native/golden/lab6_spf__snapped_bkg.inp | 17 + .../golden/lab6_spf__snapped_bkg_profile.txt | 3767 +++++++++++++++++ .../golden/lab6_spf__snapped_profile.txt | 3767 +++++++++++++++++ .../golden/lab6_spf__snapped_results.csv | 227 + .../golden/ties_simulation__snapped.inp | 86 + .../golden/ties_simulation__snapped_bkg.inp | 17 + .../ties_simulation__snapped_bkg_profile.txt | 3767 +++++++++++++++++ .../ties_simulation__snapped_p1_peaks.txt | 55 + .../ties_simulation__snapped_p2_peaks.txt | 156 + .../ties_simulation__snapped_profile.txt | 3767 +++++++++++++++++ .../ties_simulation__snapped_results.csv | 7 + tests/test_topas_native_golden.py | 124 + 39 files changed, 47716 insertions(+) create mode 100644 tests/data/topas/native/golden/drx33_rietveld__snapped.inp create mode 100644 tests/data/topas/native/golden/drx33_rietveld__snapped_bkg.inp create mode 100644 tests/data/topas/native/golden/drx33_rietveld__snapped_bkg_profile.txt create mode 100644 tests/data/topas/native/golden/drx33_rietveld__snapped_p1_peaks.txt create mode 100644 tests/data/topas/native/golden/drx33_rietveld__snapped_p2_peaks.txt create mode 100644 tests/data/topas/native/golden/drx33_rietveld__snapped_profile.txt create mode 100644 tests/data/topas/native/golden/drx33_rietveld__snapped_results.csv create mode 100644 tests/data/topas/native/golden/lab6_corrections__snapped.inp create mode 100644 tests/data/topas/native/golden/lab6_corrections__snapped_bkg.inp create mode 100644 tests/data/topas/native/golden/lab6_corrections__snapped_bkg_profile.txt create mode 100644 tests/data/topas/native/golden/lab6_corrections__snapped_p1_peaks.txt create mode 100644 tests/data/topas/native/golden/lab6_corrections__snapped_profile.txt create mode 100644 tests/data/topas/native/golden/lab6_corrections__snapped_results.csv create mode 100644 tests/data/topas/native/golden/lab6_pv_full_axial__snapped.inp create mode 100644 tests/data/topas/native/golden/lab6_pv_full_axial__snapped_bkg.inp create mode 100644 tests/data/topas/native/golden/lab6_pv_full_axial__snapped_bkg_profile.txt create mode 100644 tests/data/topas/native/golden/lab6_pv_full_axial__snapped_p1_peaks.txt create mode 100644 tests/data/topas/native/golden/lab6_pv_full_axial__snapped_profile.txt create mode 100644 tests/data/topas/native/golden/lab6_pv_full_axial__snapped_results.csv create mode 100644 tests/data/topas/native/golden/lab6_rietveld__snapped.inp create mode 100644 tests/data/topas/native/golden/lab6_rietveld__snapped_bkg.inp create mode 100644 tests/data/topas/native/golden/lab6_rietveld__snapped_bkg_profile.txt create mode 100644 tests/data/topas/native/golden/lab6_rietveld__snapped_p1_peaks.txt create mode 100644 tests/data/topas/native/golden/lab6_rietveld__snapped_profile.txt create mode 100644 tests/data/topas/native/golden/lab6_rietveld__snapped_results.csv create mode 100644 tests/data/topas/native/golden/lab6_spf__snapped.inp create mode 100644 tests/data/topas/native/golden/lab6_spf__snapped_bkg.inp create mode 100644 tests/data/topas/native/golden/lab6_spf__snapped_bkg_profile.txt create mode 100644 tests/data/topas/native/golden/lab6_spf__snapped_profile.txt create mode 100644 tests/data/topas/native/golden/lab6_spf__snapped_results.csv create mode 100644 tests/data/topas/native/golden/ties_simulation__snapped.inp create mode 100644 tests/data/topas/native/golden/ties_simulation__snapped_bkg.inp create mode 100644 tests/data/topas/native/golden/ties_simulation__snapped_bkg_profile.txt create mode 100644 tests/data/topas/native/golden/ties_simulation__snapped_p1_peaks.txt create mode 100644 tests/data/topas/native/golden/ties_simulation__snapped_p2_peaks.txt create mode 100644 tests/data/topas/native/golden/ties_simulation__snapped_profile.txt create mode 100644 tests/data/topas/native/golden/ties_simulation__snapped_results.csv create mode 100644 tests/test_topas_native_golden.py diff --git a/tests/data/topas/native/README.md b/tests/data/topas/native/README.md index 743a92b..ab2146d 100644 --- a/tests/data/topas/native/README.md +++ b/tests/data/topas/native/README.md @@ -39,3 +39,13 @@ the committed examples' data; the starting values are worked out as below. The generator that wrote these files (with the numbers above) is in the devkit: `dossiers/multi-engine/probes/re05_topas/make_native_fixtures.py`. + +## TOPAS 6 goldens (`golden/`) + +What TOPAS-64 Version 6 wrote for each fixture (devkit probe packs 3 and 5, +2026-10-09; base name `__snapped`): the INP the writer produced (fit +limits on data points, A149), `_results.csv`, `_profile.txt`, the reflection +lists, and the background run (A152: `_bkg.inp`, `_bkg_profile.txt`). +`tests/test_topas_native_golden.py` checks that the writer still emits those +INPs and builds the result from TOPAS's files. Regenerate them on a TOPAS +machine whenever the writer's output changes. diff --git a/tests/data/topas/native/golden/drx33_rietveld__snapped.inp b/tests/data/topas/native/golden/drx33_rietveld__snapped.inp new file mode 100644 index 0000000..866230f --- /dev/null +++ b/tests/data/topas/native/golden/drx33_rietveld__snapped.inp @@ -0,0 +1,125 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6) +iters 1000 +do_errors +chi2_convergence_criteria 0.001 + +' instrument peak type: TCHZ_Peak_Type +prm !inst_U 0.01037914 +prm !inst_V 0.0003329 +prm !inst_W 0.00063604 +prm !inst_Z 0 +prm !inst_X 1e-05 +prm !inst_Y 0.0028143 +prm !lp_monochromator_angle 90 + +xdd "drx33_rietveld__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000356 + finish_X 14.99760389 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg bkg 66.578154 -4.7863857 -0.58395094 2.204868 -1.6575423 2.2488879 + str + phase_name "DRX_33" + space_group "fm-3m" + scale p1_scale 7.6251534e-07 + a p1_cell_a 4.1826535 b = Get(a); c = Get(a); al 90 be 90 ga 90 + prm p1_volume = Get(cell_volume); : 0 + site Li x 0 y 0 z 0 occ Li !p1_a1_occ 0.6 beq !p1_a1_beq 0.4026798596 + site Mg x 0 y 0 z 0 occ Mg !p1_a2_occ 0.1 beq !p1_a2_beq 0.4026798596 + site Mn1 x 0 y 0 z 0 occ Mn !p1_a3_occ 0.2 beq !p1_a3_beq 0.4026798596 + site O1 x 0.5 y 0.5 z 0.5 occ O !p1_a4_occ 1 beq !p1_a4_beq 0.773776985 + site W x 0 y 0 z 0 occ W !p1_a5_occ 0.1 beq !p1_a5_beq 0.4026798596 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + prm p1_strain_l 0.288493 min 0.0001 max 5 + Strain_L(, p1_strain_l) + prm p1_strain_g 0.673496 min 0.0001 max 5 + Strain_G(, p1_strain_g) + prm p1_e0 = Voigt_FWHM_GL(p1_strain_g, p1_strain_l) .25 Pi/360; : 0 + LP_Factor(, lp_monochromator_angle) + phase_out "drx33_rietveld__snapped_p1_peaks.txt" load out_record out_fmt out_eqn + { + " %.0f" = H; + " %.0f" = K; + " %.0f" = L; + " %.0f" = M; + " %.10g" = D_spacing; + " %.10g" = 2 Rad Th; + " %.10g" = I_no_scale_pks; + " %.10g" = I_after_scale_pks; + " %.10g" = Iobs_no_scale_pks; + " %.10g" = A01; + " %.10g" = B01; + " %.10g" = A11; + " %.10g\n" = B11; + } + str + phase_name "Li4MgWO6_SG12" + space_group "c12/m1" + scale p2_scale 1.6876462e-07 + a p2_cell_a 5.1331227 b p2_cell_b 8.7878053 c p2_cell_c 5.1045813 al 90 be p2_cell_beta 110.82135 ga 90 + prm p2_volume = Get(cell_volume); : 0 + site Li1 x 0 y !p2_a1_y 0.33 z 0.5 occ Li !p2_a1_occ 1 beq !p2_a1_beq 0 + site Li2 x 0 y !p2_a2_y 0.167 z 0 occ Li !p2_a2_occ 0.5 beq !p2_a2_beq 0 + site Li3 x 0 y 0 z 0.5 occ Li !p2_a3_occ 1 beq !p2_a3_beq 0 + site Mg x 0 y !p2_a4_y 0.167 z 0 occ Mg !p2_a4_occ 0.5 beq !p2_a4_beq 0 + site O1 x !p2_a5_x 0.238 y !p2_a5_y 0.343 z !p2_a5_z 0.234 occ O !p2_a5_occ 1 beq !p2_a5_beq 0 + site O2 x !p2_a6_x 0.259 y 0 z !p2_a6_z 0.226 occ O !p2_a6_occ 1 beq !p2_a6_beq 0 + site W x 0 y 0.5 z 0 occ W !p2_a7_occ 1 beq !p2_a7_beq 0 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + prm p2_strain_l 0.274995 min 0.0001 max 5 + Strain_L(, p2_strain_l) + prm p2_strain_g 0.039553 min 0.0001 max 5 + Strain_G(, p2_strain_g) + prm p2_e0 = Voigt_FWHM_GL(p2_strain_g, p2_strain_l) .25 Pi/360; : 0 + LP_Factor(, lp_monochromator_angle) + phase_out "drx33_rietveld__snapped_p2_peaks.txt" load out_record out_fmt out_eqn + { + " %.0f" = H; + " %.0f" = K; + " %.0f" = L; + " %.0f" = M; + " %.10g" = D_spacing; + " %.10g" = 2 Rad Th; + " %.10g" = I_no_scale_pks; + " %.10g" = I_after_scale_pks; + " %.10g" = Iobs_no_scale_pks; + " %.10g" = A01; + " %.10g" = B01; + " %.10g" = A11; + " %.10g\n" = B11; + } + +xdd_out "drx33_rietveld__snapped_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} + +out "drx33_rietveld__snapped_results.csv" + out_record out_fmt "parameter,value,esd\n" + out_record out_eqn = Get(r_wp); out_fmt "r_wp,%.12g,\n" + out_record out_eqn = Get(r_exp); out_fmt "r_exp,%.12g,\n" + out_record out_eqn = Get(gof); out_fmt "gof,%.12g,\n" + out_record out_eqn = Get(number_independent_parameters); out_fmt "number_independent_parameters,%.12g,\n" + out_record out_eqn = bkg_bkg0__; out_fmt "bkg_bkg0__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg1__; out_fmt "bkg_bkg1__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg2__; out_fmt "bkg_bkg2__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg3__; out_fmt "bkg_bkg3__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg4__; out_fmt "bkg_bkg4__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg5__; out_fmt "bkg_bkg5__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_scale; out_fmt "p1_scale,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_cell_a; out_fmt "p1_cell_a,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_strain_l; out_fmt "p1_strain_l,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_strain_g; out_fmt "p1_strain_g,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p2_scale; out_fmt "p2_scale,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p2_cell_a; out_fmt "p2_cell_a,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p2_cell_b; out_fmt "p2_cell_b,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p2_cell_c; out_fmt "p2_cell_c,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p2_cell_beta; out_fmt "p2_cell_beta,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p2_strain_l; out_fmt "p2_strain_l,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p2_strain_g; out_fmt "p2_strain_g,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_volume; out_fmt "p1_volume,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_e0; out_fmt "p1_e0,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p2_volume; out_fmt "p2_volume,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p2_e0; out_fmt "p2_e0,%.12g," out_fmt_err "%.12g\n" diff --git a/tests/data/topas/native/golden/drx33_rietveld__snapped_bkg.inp b/tests/data/topas/native/golden/drx33_rietveld__snapped_bkg.inp new file mode 100644 index 0000000..8429438 --- /dev/null +++ b/tests/data/topas/native/golden/drx33_rietveld__snapped_bkg.inp @@ -0,0 +1,17 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6); background run: refined values fixed, no phases (A152) +iters 0 +chi2_convergence_criteria 0.001 + +xdd "drx33_rietveld__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000356 + finish_X 14.99760389 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg !bkg 65.99385457 -4.586254497 -0.3407745224 2.020883982 -1.512743914 2.183140205 + +xdd_out "drx33_rietveld__snapped_bkg_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} diff --git a/tests/data/topas/native/golden/drx33_rietveld__snapped_bkg_profile.txt b/tests/data/topas/native/golden/drx33_rietveld__snapped_bkg_profile.txt new file mode 100644 index 0000000..52c6f2f --- /dev/null +++ b/tests/data/topas/native/golden/drx33_rietveld__snapped_bkg_profile.txt @@ -0,0 +1,3767 @@ + 1.000356 63.55352402 64.52256644 + 1.00407274 63.50993347 64.5722669 + 1.00778948 63.50820033 64.62179634 + 1.01150622 63.52337138 64.6711551 + 1.01522296 63.62173716 64.72034349 + 1.0189397 63.66342799 64.76936185 + 1.02265645 63.7091802 64.81821062 + 1.02637319 63.75105921 64.86688986 + 1.03008993 63.76285299 64.91540004 + 1.03380667 63.73626455 64.96374147 + 1.03752341 63.7216835 65.01191448 + 1.04124015 63.74664688 65.05991939 + 1.04495689 63.79123052 65.10775651 + 1.04867364 63.78524907 65.15542631 + 1.05239038 63.77801005 65.20292884 + 1.05610712 63.76014582 65.25026455 + 1.05982386 63.8246727 65.29743377 + 1.0635406 63.87523778 65.34443681 + 1.06725734 63.89000448 65.39127399 + 1.07097408 63.88349787 65.43794564 + 1.07469082 63.91002782 65.48445206 + 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/dev/null +++ b/tests/data/topas/native/golden/drx33_rietveld__snapped_results.csv @@ -0,0 +1,26 @@ +parameter,value,esd +r_wp,7.30533482515, +r_exp,9.81968728657, +gof,0.743947807293, +number_independent_parameters,17, +bkg_bkg0__,65.9938545708,0.177827775868 +bkg_bkg1__,-4.58625449734,0.224756109965 +bkg_bkg2__,-0.340774522436,0.215439929671 +bkg_bkg3__,2.02088398196,0.207332005961 +bkg_bkg4__,-1.51274391431,0.183042392186 +bkg_bkg5__,2.1831402053,0.184776943792 +p1_scale,7.44103921083e-007,2.4878869718e-008 +p1_cell_a,4.18243558485,0.000385631243792 +p1_strain_l,0.254286576999,0.0808965139144 +p1_strain_g,0.691767661411,0.067589669621 +p2_scale,1.68654140211e-007,9.30216723001e-010 +p2_cell_a,5.13312045494,0.000240279253322 +p2_cell_b,8.78783217481,0.000386094410707 +p2_cell_c,5.10453206734,0.000224801692722 +p2_cell_beta,110.821243319,0.0038034312594 +p2_strain_l,0.286048104037,0.0129459226555 +p2_strain_g,0.005031625,0.250788944883 +p1_volume,73.1623729408,0.0202392969039 +p1_e0,0.00183040577416,0.000181872604454 +p2_volume,215.222949288,0.0176147810976 +p2_e0,0.000623140533586,2.97710043605e-005 diff --git a/tests/data/topas/native/golden/lab6_corrections__snapped.inp b/tests/data/topas/native/golden/lab6_corrections__snapped.inp new file mode 100644 index 0000000..8fa66a0 --- /dev/null +++ b/tests/data/topas/native/golden/lab6_corrections__snapped.inp @@ -0,0 +1,105 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6) +iters 1000 +do_errors +chi2_convergence_criteria 0.001 + +' instrument peak type: TCHZ_Peak_Type +prm inst_U 0.01037914 min = Max(-1, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm inst_V 0.0003329 min = Max(-1, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm inst_W 0.00063604 min = Max(-1, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm !inst_Z 0 +prm inst_X 0.0001 min = Max(0.0001, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm inst_Y 0.0028143 min = Max(0.0001, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm !lps_pp 0.05 +prm lps_mono 90 min 0.0000001 max 90.0 + +xdd "lab6_corrections__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + Rs 217.5 + prm ze_th2_offset 0 min = Max(Val - 20 Yobs_dx_at(X1), -100 Yobs_dx_at(X1)); max = Min(Val + 20 Yobs_dx_at(X2), 100 Yobs_dx_at(X2)); del = .01 Yobs_dx_at(X1); + ZE(, ze_th2_offset) + prm ax_axial_length_mm 1 min 0.0001 max 50 + Simple_Axial_Model(, ax_axial_length_mm) + capillary_diameter_mm !cap_diameter_mm 0.5 + capillary_u_cm_inv !cap_u_cm_inv 5 + capillary_parallel_beam + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg bkg 20.643014 10.336598 1.2448956 -2.6654583 0.77835161 0.21475182 + prm oox 1 min 0.0001 + One_on_X(, oox) + xo_Is + xo bkpk1_xo 1.48 I bkpk1_I 270.25 + peak_type spvii h1 bkpk1_h1 6.5 h2 bkpk1_h2 6.5 m1 bkpk1_m1 2 m2 bkpk1_m2 2 + str + phase_name "LaB6" + space_group "pm-3m" + scale p1_scale 2.6123606e-06 + a !p1_cell_a 4.15682 b = Get(a); c = Get(a); al 90 be 90 ga 90 + prm p1_volume = Get(cell_volume); : 0 + site La x 0 y 0 z 0 occ La !p1_a1_occ 1 beq !p1_a1_beq 0.6774496461 + site B x 0.5 y 0.5 z !p1_a2_z 0.2021 occ B !p1_a2_occ 1 beq !p1_a2_beq 0.7106115169 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + prm p1_cs_l 5000 min 0.3 max = Min(Val 2 + .3, 10000); + CS_L(, p1_cs_l) + prm p1_cs_g 9000 min 0.3 max = Min(Val 2 + .3, 10000); + CS_G(, p1_cs_g) + prm p1_lvol_ib = 1 / Voigt_Integral_Breadth_GL(1/p1_cs_g, 1/p1_cs_l); : 0 + LP_Factor_Synchrotron(, lps_pp, , lps_mono) + phase_out "lab6_corrections__snapped_p1_peaks.txt" load out_record out_fmt out_eqn + { + " %.0f" = H; + " %.0f" = K; + " %.0f" = L; + " %.0f" = M; + " %.10g" = D_spacing; + " %.10g" = 2 Rad Th; + " %.10g" = I_no_scale_pks; + " %.10g" = I_after_scale_pks; + " %.10g" = Iobs_no_scale_pks; + " %.10g" = A01; + " %.10g" = B01; + " %.10g" = A11; + " %.10g\n" = B11; + } + +xdd_out "lab6_corrections__snapped_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} + +out "lab6_corrections__snapped_results.csv" + out_record out_fmt "parameter,value,esd\n" + out_record out_eqn = Get(r_wp); out_fmt "r_wp,%.12g,\n" + out_record out_eqn = Get(r_exp); out_fmt "r_exp,%.12g,\n" + out_record out_eqn = Get(gof); out_fmt "gof,%.12g,\n" + out_record out_eqn = Get(number_independent_parameters); out_fmt "number_independent_parameters,%.12g,\n" + out_record out_eqn = inst_U; out_fmt "inst_U,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_V; out_fmt "inst_V,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_W; out_fmt "inst_W,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_X; out_fmt "inst_X,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_Y; out_fmt "inst_Y,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = lps_mono; out_fmt "lps_mono,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = ze_th2_offset; out_fmt "ze_th2_offset,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = ax_axial_length_mm; out_fmt "ax_axial_length_mm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg0__; out_fmt "bkg_bkg0__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg1__; out_fmt "bkg_bkg1__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg2__; out_fmt "bkg_bkg2__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg3__; out_fmt "bkg_bkg3__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg4__; out_fmt "bkg_bkg4__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg5__; out_fmt "bkg_bkg5__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = oox; out_fmt "oox,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_xo; out_fmt "bkpk1_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_I; out_fmt "bkpk1_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_h1; out_fmt "bkpk1_h1,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_h2; out_fmt "bkpk1_h2,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_m1; out_fmt "bkpk1_m1,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_m2; out_fmt "bkpk1_m2,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_scale; out_fmt "p1_scale,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_cs_l; out_fmt "p1_cs_l,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_cs_g; out_fmt "p1_cs_g,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_volume; out_fmt "p1_volume,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_lvol_ib; out_fmt "p1_lvol_ib,%.12g," out_fmt_err "%.12g\n" diff --git a/tests/data/topas/native/golden/lab6_corrections__snapped_bkg.inp b/tests/data/topas/native/golden/lab6_corrections__snapped_bkg.inp new file mode 100644 index 0000000..f8a15a3 --- /dev/null +++ b/tests/data/topas/native/golden/lab6_corrections__snapped_bkg.inp @@ -0,0 +1,30 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6); background run: refined values fixed, no phases (A152) +iters 0 +chi2_convergence_criteria 0.001 + +xdd "lab6_corrections__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + Rs 217.5 + prm !ze_th2_offset 0.002503740921 + ZE(, ze_th2_offset) + prm !ax_axial_length_mm 3.389601393 + Simple_Axial_Model(, ax_axial_length_mm) + capillary_diameter_mm !cap_diameter_mm 0.5 + capillary_u_cm_inv !cap_u_cm_inv 5 + capillary_parallel_beam + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg !bkg -746.4903172 386.3115177 18.17217175 -45.98289644 18.27431704 -4.132623394 + prm !oox 0.0001610290527 + One_on_X(, oox) + xo_Is + xo !bkpk1_xo 1.332790164 I !bkpk1_I 168.3778371 + peak_type spvii h1 !bkpk1_h1 211.4815315 h2 !bkpk1_h2 10.32961063 m1 !bkpk1_m1 8.060791016 m2 !bkpk1_m2 0.8392069347 + +xdd_out "lab6_corrections__snapped_bkg_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} diff --git a/tests/data/topas/native/golden/lab6_corrections__snapped_bkg_profile.txt b/tests/data/topas/native/golden/lab6_corrections__snapped_bkg_profile.txt new file mode 100644 index 0000000..51900cc --- /dev/null +++ b/tests/data/topas/native/golden/lab6_corrections__snapped_bkg_profile.txt @@ -0,0 +1,3767 @@ + 1.000355998 29.90070343 42.48889225 + 1.004072739 29.89478111 42.22604562 + 1.007789481 29.90509987 41.96417424 + 1.011506222 29.90040207 41.70327701 + 1.015222963 29.90369606 41.4433526 + 1.018939705 29.84870529 41.18439965 + 1.022656446 29.81320381 40.92641705 + 1.026373187 29.84122086 40.66940345 + 1.030089929 29.91783714 40.41335746 + 1.03380667 29.97472 40.15827792 + 1.037523411 29.9859581 39.90416347 + 1.041240153 29.95180893 39.65101269 + 1.044956894 29.94264412 39.39882436 + 1.048673635 29.93062782 39.14759708 + 1.052390377 29.88797569 38.89732941 + 1.056107118 29.84059334 38.64802006 + 1.059823859 29.86276627 38.39966757 + 1.063540601 29.95361328 38.15227046 + 1.067257342 29.94370461 37.90582743 + 1.070974083 29.93107224 37.66033687 + 1.074690825 29.93413353 37.41579729 + 1.078407566 29.99234009 37.17220732 + 1.082124307 30.01148033 36.9295653 + 1.085841049 29.97960854 36.68786961 + 1.08955779 29.93756485 36.44711884 + 1.093274531 29.89497757 36.20731129 + 1.096991273 29.89048767 35.96844515 + 1.100708014 29.9413929 35.73051898 + 1.104424756 29.97698975 35.49353094 + 1.108141497 29.96536636 35.25747935 + 1.111858238 29.91774368 35.02236235 + 1.11557498 29.88575172 34.78817816 + 1.119291721 29.8777504 34.55492505 + 1.123008462 29.9842453 34.32260086 + 1.126725204 29.99280739 34.0912038 + 1.130441945 29.98198318 33.86073203 + 1.134158686 29.89496803 33.63118336 + 1.137875428 29.90429688 33.40255564 + 1.141592169 29.9726696 33.17484703 + 1.14530891 30.04151535 32.94805535 + 1.149025652 30.1030159 32.722178 + 1.152742393 30.12891197 32.49721315 + 1.156459134 30.07527733 32.27315848 + 1.160175876 30.02271652 32.0500114 + 1.163892617 30.05176735 31.82776954 + 1.167609358 30.10101891 31.60643062 + 1.1713261 30.16350937 31.38599207 + 1.175042841 30.14126968 31.16645098 + 1.178759582 30.12010765 30.94780499 + 1.182476324 30.03240585 30.73005141 + 1.186193065 29.99365234 30.51318736 + 1.189909806 30.01440048 30.2972097 + 1.193626548 30.05683136 30.08211585 + 1.197343289 30.05865288 29.86790291 + 1.20106003 30.03716469 29.65456709 + 1.204776772 30.00949478 29.4421056 + 1.208493513 30.05212212 29.2305154 + 1.212210254 30.13282013 29.01979279 + 1.215926996 30.22559547 28.8099338 + 1.219643737 30.28253555 28.60093556 + 1.223360478 30.36876869 28.39279431 + 1.22707722 30.34221458 28.18550525 + 1.230793961 30.2941494 27.97906501 + 1.234510703 30.25435448 27.7734696 + 1.238227444 30.24670219 27.56871447 + 1.241944185 30.24067879 27.36479425 + 1.245660927 30.16241264 27.16170513 + 1.249377668 30.13307953 26.95944221 + 1.253094409 30.13334656 26.75799893 + 1.256811151 30.14400673 26.55736996 + 1.260527892 30.16582298 26.35754953 + 1.264244633 30.18110847 26.15853049 + 1.267961375 30.19146538 25.96030433 + 1.271678116 30.21427727 25.76286554 + 1.275394857 30.17021179 25.56620673 + 1.279111599 30.19359779 25.37031875 + 1.28282834 30.1380825 25.17519468 + 1.286545081 30.17755318 24.9808277 + 1.290261823 30.19960022 24.78720978 + 1.293978564 30.26573753 24.59433088 + 1.297695305 30.28415108 24.40218575 + 1.301412047 30.25846481 24.21076663 + 1.305128788 30.20931625 24.0200639 + 1.308845529 30.13721657 23.8300702 + 1.312562271 30.15107536 23.64077927 + 1.316279012 30.1738472 23.45218343 + 1.319995753 30.13068771 23.26427147 + 1.323712495 30.10742378 23.07703948 + 1.327429236 30.12446785 22.89048021 + 1.331145977 30.19003868 22.70458403 + 1.334862719 30.19992065 22.51934372 + 1.33857946 30.1470108 22.3347544 + 1.342296201 30.11749268 22.15080909 + 1.346012943 30.15780449 21.96749607 + 1.349729684 30.23705864 21.78481338 + 1.353446425 30.24636459 21.60275452 + 1.357163167 30.22049141 21.42131068 + 1.360879908 30.21218872 21.24047522 + 1.364596649 30.24651527 21.0602449 + 1.368313391 30.29505539 20.88061387 + 1.372030132 30.22862434 20.70157141 + 1.375746874 30.18080711 20.52311673 + 1.379463615 30.1101265 20.34524518 + 1.383180356 30.16349983 20.16794946 + 1.386897098 30.18855858 19.99122363 + 1.390613839 30.24554825 19.81506688 + 1.39433058 30.33328438 19.63947507 + 1.398047322 30.41914558 19.46443907 + 1.401764063 30.4148922 19.28995992 + 1.405480804 30.33315849 19.11603523 + 1.409197546 30.31484413 18.94266007 + 1.412914287 30.30124283 18.76983012 + 1.416631028 30.30033875 18.59754742 + 1.42034777 30.33230019 18.42581041 + 1.424064511 30.36727142 18.25461294 + 1.427781252 30.38383675 18.08395775 + 1.431497994 30.34083366 17.91384487 + 1.435214735 30.27965927 17.74427157 + 1.438931476 30.24929428 17.57523399 + 1.442648218 30.28425026 17.40673547 + 1.446364959 30.38324356 17.23877503 + 1.4500817 30.40725517 17.07134687 + 1.453798442 30.39202309 16.90445297 + 1.457515183 30.34965134 16.7380939 + 1.461231924 30.32240295 16.57226719 + 1.464948666 30.31661797 16.40696821 + 1.468665407 30.30807495 16.24220085 + 1.472382148 30.28091049 16.07796397 + 1.47609889 30.2396431 15.91425219 + 1.479815631 30.27653122 15.75106687 + 1.483532372 30.3013401 15.58840883 + 1.487249114 30.33947182 15.42627598 + 1.490965855 30.37623215 15.2646631 + 1.494682596 30.40063095 15.1035743 + 1.498399338 30.36931992 14.94300849 + 1.502116079 30.34664154 14.78296078 + 1.505832821 30.37468529 14.62343163 + 1.509549562 30.43925667 14.46442237 + 1.513266303 30.50076485 14.30593128 + 1.516983045 30.5151844 14.14795229 + 1.520699786 30.51169395 13.99049003 + 1.524416527 30.49522018 13.83354339 + 1.528133269 30.48244095 13.67710777 + 1.53185001 30.4602623 13.52118303 + 1.535566751 30.47989082 13.36577077 + 1.539283493 30.60963249 13.21086967 + 1.543000234 30.6619339 13.05647303 + 1.546716975 30.65995789 12.90258573 + 1.550433717 30.69253731 12.74920669 + 1.554150458 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36.11939723 + 14.91955233 66.89587402 36.1040613 + 14.92326907 65.00339508 36.08858469 + 14.92698581 61.71570587 36.07297349 + 14.93070255 57.40927505 36.05722822 + 14.93441929 52.84013367 36.04135272 + 14.93813603 48.56242371 36.0253519 + 14.94185277 44.78050613 36.00922847 + 14.94556952 41.52520752 35.99298539 + 14.94928626 38.70734787 35.97662534 + 14.953003 36.35051346 35.96015452 + 14.95671974 34.42159653 35.94357362 + 14.96043648 32.89827347 35.92688603 + 14.96415322 31.79579163 35.91009615 + 14.96786996 31.13154602 35.89320711 + 14.97158671 30.72622681 35.87622149 + 14.97530345 30.40345383 35.85914145 + 14.97902019 30.12520409 35.84197293 + 14.98273693 29.96623802 35.8247169 + 14.98645367 29.94263077 35.80737609 + 14.99017041 29.92072868 35.78995431 + 14.99388715 29.84132004 35.77245479 + 14.99760389 29.80008698 35.75487983 diff --git a/tests/data/topas/native/golden/lab6_corrections__snapped_results.csv b/tests/data/topas/native/golden/lab6_corrections__snapped_results.csv new file mode 100644 index 0000000..eef2436 --- /dev/null +++ b/tests/data/topas/native/golden/lab6_corrections__snapped_results.csv @@ -0,0 +1,31 @@ +parameter,value,esd +r_wp,67.1664477125, +r_exp,12.4381112203, +gof,5.40005202741, +number_independent_parameters,24, +inst_U,0.149119866151,263.936700239 +inst_V,0.065886715644,45.1582112785 +inst_W,-0.00108108558378,1.45088000839 +inst_X,0.430970064972,39.3807560301 +inst_Y,0.498141724556,255.085768241 +lps_mono,0.0054932640564,696700676.41 +ze_th2_offset,0.00250374092106,0.098553134542 +ax_axial_length_mm,3.38960139319,8.73097667914 +bkg_bkg0__,-746.490317175,209020.890974 +bkg_bkg1__,386.311517666,41079.5712536 +bkg_bkg2__,18.1721717525,6055.7180633 +bkg_bkg3__,-45.9828964379,2254.69612597 +bkg_bkg4__,18.2743170418,223.96558136 +bkg_bkg5__,-4.13262339439,36.534003382 +oox,0.000161029052734,776.446569622 +bkpk1_xo,1.33279016443,8.63213250846 +bkpk1_I,168.377837147,76971.8921658 +bkpk1_h1,211.481531512,60131257.9918 +bkpk1_h2,10.3296106298,1360.84538568 +bkpk1_m1,8.06079101563,106432027.806 +bkpk1_m2,0.839206934715,189.847175574 +p1_scale,1.81927328459e-008,2.8888305551e-008 +p1_cs_l,2.90745344432,2264.31685242 +p1_cs_g,9924.51410522,94247658725.3 +p1_volume,71.8263267466,0 +p1_lvol_ib,1.85157649809,5348.13142125 diff --git a/tests/data/topas/native/golden/lab6_pv_full_axial__snapped.inp b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped.inp new file mode 100644 index 0000000..00ab79b --- /dev/null +++ b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped.inp @@ -0,0 +1,97 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6) +iters 1000 +do_errors +chi2_convergence_criteria 0.001 + +' instrument peak type: PV_Peak_Type +prm inst_ha 0.01 min 0.0001 max = 2 Val + .1; del 0.001 +prm inst_hb 0.001 min 0.0001 max = 2 Val + .1; del 0.001 +prm inst_hc 0.001 min 0.0001 max = 2 Val + .1; del 0.001 +prm inst_lora 0.5 min 0.0001 max 1 del 0.001 +prm !inst_lorb 0.001 +prm !inst_lorc 0.001 +prm lp_monochromator_angle 89 min 0.0001 max 90 + +xdd "lab6_pv_full_axial__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + Rp 217.5 Rs 217.5 + prm ze_th2_offset 0 min -0.05 max = Min(Val + 20 Yobs_dx_at(X2), 100 Yobs_dx_at(X2)); del = .01 Yobs_dx_at(X1); + ZE(, ze_th2_offset) + axial_conv + filament_length !ax_filament_length 12 + sample_length !ax_sample_length 15 + receiving_slit_length !ax_receiving_slit_length 12 + primary_soller_angle !ax_primary_soller_angle 2.3 + secondary_soller_angle !ax_secondary_soller_angle 2.3 + axial_n_beta 20 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg bkg 20.643014 10.336598 1.2448956 -2.6654583 0.77835161 0.21475182 + xo_Is + xo bkpk1_xo 1.48 I bkpk1_I 270.25 + peak_type spv spv_h1 bkpk1_spv_h1 6.5 spv_h2 bkpk1_spv_h2 6.5 spv_l1 bkpk1_spv_l1 0.18 spv_l2 bkpk1_spv_l2 0.18 + str + phase_name "LaB6" + space_group "pm-3m" + scale p1_scale 2.6123606e-06 + a !p1_cell_a 4.15682 b = Get(a); c = Get(a); al 90 be 90 ga 90 + prm p1_volume = Get(cell_volume); : 0 + site La x 0 y 0 z 0 occ La !p1_a1_occ 1 beq !p1_a1_beq 0.6774496461 + site B x 0.5 y 0.5 z !p1_a2_z 0.2021 occ B !p1_a2_occ 1 beq !p1_a2_beq 0.7106115169 + PV_Peak_Type(, inst_ha, , inst_hb, , inst_hc, , inst_lora, , inst_lorb, , inst_lorc) + prm !p1_cs_l 10000 + CS_L(, p1_cs_l) + prm p1_lvol_ib = 1 / (1.570796326795/p1_cs_l); : 0 + LP_Factor(, lp_monochromator_angle) + phase_out "lab6_pv_full_axial__snapped_p1_peaks.txt" load out_record out_fmt out_eqn + { + " %.0f" = H; + " %.0f" = K; + " %.0f" = L; + " %.0f" = M; + " %.10g" = D_spacing; + " %.10g" = 2 Rad Th; + " %.10g" = I_no_scale_pks; + " %.10g" = I_after_scale_pks; + " %.10g" = Iobs_no_scale_pks; + " %.10g" = A01; + " %.10g" = B01; + " %.10g" = A11; + " %.10g\n" = B11; + } + +xdd_out "lab6_pv_full_axial__snapped_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} + +out "lab6_pv_full_axial__snapped_results.csv" + out_record out_fmt "parameter,value,esd\n" + out_record out_eqn = Get(r_wp); out_fmt "r_wp,%.12g,\n" + out_record out_eqn = Get(r_exp); out_fmt "r_exp,%.12g,\n" + out_record out_eqn = Get(gof); out_fmt "gof,%.12g,\n" + out_record out_eqn = Get(number_independent_parameters); out_fmt "number_independent_parameters,%.12g,\n" + out_record out_eqn = inst_ha; out_fmt "inst_ha,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_hb; out_fmt "inst_hb,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_hc; out_fmt "inst_hc,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_lora; out_fmt "inst_lora,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = lp_monochromator_angle; out_fmt "lp_monochromator_angle,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = ze_th2_offset; out_fmt "ze_th2_offset,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg0__; out_fmt "bkg_bkg0__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg1__; out_fmt "bkg_bkg1__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg2__; out_fmt "bkg_bkg2__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg3__; out_fmt "bkg_bkg3__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg4__; out_fmt "bkg_bkg4__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg5__; out_fmt "bkg_bkg5__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_xo; out_fmt "bkpk1_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_I; out_fmt "bkpk1_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_spv_h1; out_fmt "bkpk1_spv_h1,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_spv_h2; out_fmt "bkpk1_spv_h2,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_spv_l1; out_fmt "bkpk1_spv_l1,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_spv_l2; out_fmt "bkpk1_spv_l2,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_scale; out_fmt "p1_scale,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_volume; out_fmt "p1_volume,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_lvol_ib; out_fmt "p1_lvol_ib,%.12g," out_fmt_err "%.12g\n" diff --git a/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_bkg.inp b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_bkg.inp new file mode 100644 index 0000000..90bd221 --- /dev/null +++ b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_bkg.inp @@ -0,0 +1,30 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6); background run: refined values fixed, no phases (A152) +iters 0 +chi2_convergence_criteria 0.001 + +xdd "lab6_pv_full_axial__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + Rp 217.5 Rs 217.5 + prm !ze_th2_offset 0.01468913372 + ZE(, ze_th2_offset) + axial_conv + filament_length !ax_filament_length 12 + sample_length !ax_sample_length 15 + receiving_slit_length !ax_receiving_slit_length 12 + primary_soller_angle !ax_primary_soller_angle 2.3 + secondary_soller_angle !ax_secondary_soller_angle 2.3 + axial_n_beta 20 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg !bkg 18.48694592 12.2368734 0.893029182 -4.753152542 3.330719305 -1.904907074 + xo_Is + xo !bkpk1_xo 1.18 I !bkpk1_I 227.2946261 + peak_type spv spv_h1 !bkpk1_spv_h1 2855.048165 spv_h2 !bkpk1_spv_h2 7.934490298 spv_l1 !bkpk1_spv_l1 5.493164062e-06 spv_l2 !bkpk1_spv_l2 0.9999749756 + +xdd_out "lab6_pv_full_axial__snapped_bkg_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} diff --git a/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_bkg_profile.txt b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_bkg_profile.txt new file mode 100644 index 0000000..2539bad --- /dev/null +++ b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_bkg_profile.txt @@ -0,0 +1,3767 @@ + 1.000355998 29.90070343 34.23342486 + 1.004072739 29.89478111 34.16165689 + 1.007789481 29.90509987 34.09010197 + 1.011506222 29.90040207 34.0187597 + 1.015222963 29.90369606 33.94762971 + 1.018939705 29.84870529 33.8767116 + 1.022656446 29.81320381 33.80600501 + 1.026373187 29.84122086 33.7355095 + 1.030089929 29.91783714 33.6652247 + 1.03380667 29.97472 33.59515026 + 1.037523411 29.9859581 33.52528574 + 1.041240153 29.95180893 33.45563074 + 1.044956894 29.94264412 33.38618492 + 1.048673635 29.93062782 33.31694787 + 1.052390377 29.88797569 33.24791914 + 1.056107118 29.84059334 33.17909841 + 1.059823859 29.86276627 33.11048528 + 1.063540601 29.95361328 33.04207929 + 1.067257342 29.94370461 32.9738801 + 1.070974083 29.93107224 32.90588732 + 1.074690825 29.93413353 32.83810052 + 1.078407566 29.99234009 32.7705193 + 1.082124307 30.01148033 32.70314328 + 1.085841049 29.97960854 32.63597206 + 1.08955779 29.93756485 32.56900524 + 1.093274531 29.89497757 32.50224239 + 1.096991273 29.89048767 32.43568313 + 1.100708014 29.9413929 32.36932708 + 1.104424756 29.97698975 32.30317375 + 1.108141497 29.96536636 32.23722281 + 1.111858238 29.91774368 32.17147384 + 1.11557498 29.88575172 32.1059264 + 1.119291721 29.8777504 32.04058007 + 1.123008462 29.9842453 31.97543449 + 1.126725204 29.99280739 31.9104892 + 1.130441945 29.98198318 31.84574376 + 1.134158686 29.89496803 31.78119779 + 1.137875428 29.90429688 31.71685085 + 1.141592169 29.9726696 31.65270252 + 1.14530891 30.04151535 31.58875233 + 1.149025652 30.1030159 31.52499987 + 1.152742393 30.12891197 31.46144475 + 1.156459134 30.07527733 31.39808643 + 1.160175876 30.02271652 31.33492448 + 1.163892617 30.05176735 31.27195853 + 1.167609358 30.10101891 31.20918804 + 1.1713261 30.16350937 31.14661249 + 1.175042841 30.14126968 31.08423149 + 1.178759582 30.12010765 31.02204454 + 1.182476324 30.03240585 30.96005102 + 1.186193065 29.99365234 30.89825048 + 1.189909806 30.01440048 30.83664234 + 1.193626548 30.05683136 30.77522592 + 1.197343289 30.05865288 30.71400031 + 1.20106003 30.03716469 30.65296488 + 1.204776772 30.00949478 30.59211927 + 1.208493513 30.05212212 30.53146307 + 1.212210254 30.13282013 30.470996 + 1.215926996 30.22559547 30.41071775 + 1.219643737 30.28253555 30.35062799 + 1.223360478 30.36876869 30.29072628 + 1.22707722 30.34221458 30.23101239 + 1.230793961 30.2941494 30.17148603 + 1.234510703 30.25435448 30.11214674 + 1.238227444 30.24670219 30.05299426 + 1.241944185 30.24067879 29.9940283 + 1.245660927 30.16241264 29.93524849 + 1.249377668 30.13307953 29.87665443 + 1.253094409 30.13334656 29.8182459 + 1.256811151 30.14400673 29.76002255 + 1.260527892 30.16582298 29.70198401 + 1.264244633 30.18110847 29.64412995 + 1.267961375 30.19146538 29.5864601 + 1.271678116 30.21427727 29.52897414 + 1.275394857 30.17021179 29.47167161 + 1.279111599 30.19359779 29.4145523 + 1.28282834 30.1380825 29.35761592 + 1.286545081 30.17755318 29.30086204 + 1.290261823 30.19960022 29.24429034 + 1.293978564 30.26573753 29.1879006 + 1.297695305 30.28415108 29.13169246 + 1.301412047 30.25846481 29.07566545 + 1.305128788 30.20931625 29.01981941 + 1.308845529 30.13721657 28.96415401 + 1.312562271 30.15107536 28.90866885 + 1.316279012 30.1738472 28.85336361 + 1.319995753 30.13068771 28.79823804 + 1.323712495 30.10742378 28.7432918 + 1.327429236 30.12446785 28.68852447 + 1.331145977 30.19003868 28.63393583 + 1.334862719 30.19992065 28.57952556 + 1.33857946 30.1470108 28.5252933 + 1.342296201 30.11749268 28.4712387 + 1.346012943 30.15780449 28.4173615 + 1.349729684 30.23705864 28.36366142 + 1.353446425 30.24636459 28.310138 + 1.357163167 30.22049141 28.256791 + 1.360879908 30.21218872 28.20362016 + 1.364596649 30.24651527 28.1506251 + 1.368313391 30.29505539 28.09780542 + 1.372030132 30.22862434 28.04516096 + 1.375746874 30.18080711 27.99269135 + 1.379463615 30.1101265 27.94039619 + 1.383180356 30.16349983 27.88827524 + 1.386897098 30.18855858 27.8363282 + 1.390613839 30.24554825 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32.55358025 + 14.99388715 29.84132004 32.55200914 + 14.99760389 29.80008698 32.55268372 diff --git a/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_results.csv b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_results.csv new file mode 100644 index 0000000..b241732 --- /dev/null +++ b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_results.csv @@ -0,0 +1,26 @@ +parameter,value,esd +r_wp,50.4372222043, +r_exp,12.4464160294, +gof,4.05234905253, +number_independent_parameters,19, +inst_ha,0.0129016603318,2.50168603093 +inst_hb,0.0492279517397,0.162084228943 +inst_hc,0.00488773893778,2.50570667885 +inst_lora,0.000115255737305,0.108126814212 +lp_monochromator_angle,89.9999694824,116604053.031 +ze_th2_offset,0.0146891337247,0.000414782712948 +bkg_bkg0__,18.4869459227,9876.70041571 +bkg_bkg1__,12.2368734007,7551.5575992 +bkg_bkg2__,0.89302918196,348.026739076 +bkg_bkg3__,-4.75315254155,544.587047693 +bkg_bkg4__,3.33071930477,120.820720938 +bkg_bkg5__,-1.90490707449,16.3219772585 +bkpk1_xo,1.18,648.471993342 +bkpk1_I,227.294626129,210542.948552 +bkpk1_spv_h1,2855.04816528,8.70207796396e+014 +bkpk1_spv_h2,7.9344902983,1025.83875067 +bkpk1_spv_l1,5.4931640625e-006,2.01919608634e+012 +bkpk1_spv_l2,0.999974975586,504.064718362 +p1_scale,1.53426974515e-006,2.75851551583e-006 +p1_volume,71.8263267466,0 +p1_lvol_ib,6366.19772368,0 diff --git a/tests/data/topas/native/golden/lab6_rietveld__snapped.inp b/tests/data/topas/native/golden/lab6_rietveld__snapped.inp new file mode 100644 index 0000000..8a81c99 --- /dev/null +++ b/tests/data/topas/native/golden/lab6_rietveld__snapped.inp @@ -0,0 +1,84 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6) +iters 1000 +do_errors +chi2_convergence_criteria 0.001 + +' instrument peak type: TCHZ_Peak_Type +prm inst_U 0.01037914 min = Max(-1, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm inst_V 0.0003329 min = Max(-1, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm inst_W 0.00063604 min = Max(-1, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm !inst_Z 0 +prm inst_X 0.0001 min = Max(0.0001, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm inst_Y 0.0028143 min = Max(0.0001, Val-.1); max = Min(2, Val+.1); del 1.0e-4 +prm !lp_monochromator_angle 90 + +xdd "lab6_rietveld__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg bkg 20.643014 10.336598 1.2448956 -2.6654583 0.77835161 0.21475182 + xo_Is + xo bkpk1_xo 1.48 I bkpk1_I 270.25 + peak_type pv pv_fwhm bkpk1_pv_fwhm 13 pv_lor bkpk1_pv_lor 0.18 + str + phase_name "LaB6" + space_group "pm-3m" + scale p1_scale 2.6123606e-06 + a !p1_cell_a 4.15682 b = Get(a); c = Get(a); al 90 be 90 ga 90 + prm p1_volume = Get(cell_volume); : 0 + site La x 0 y 0 z 0 occ La !p1_a1_occ 1 beq !p1_a1_beq 0.6774496461 + site B x 0.5 y 0.5 z !p1_a2_z 0.2021 occ B !p1_a2_occ 1 beq !p1_a2_beq 0.7106115169 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + prm !p1_cs_l 10000 + CS_L(, p1_cs_l) + prm p1_lvol_ib = 1 / (1.570796326795/p1_cs_l); : 0 + LP_Factor(, lp_monochromator_angle) + phase_out "lab6_rietveld__snapped_p1_peaks.txt" load out_record out_fmt out_eqn + { + " %.0f" = H; + " %.0f" = K; + " %.0f" = L; + " %.0f" = M; + " %.10g" = D_spacing; + " %.10g" = 2 Rad Th; + " %.10g" = I_no_scale_pks; + " %.10g" = I_after_scale_pks; + " %.10g" = Iobs_no_scale_pks; + " %.10g" = A01; + " %.10g" = B01; + " %.10g" = A11; + " %.10g\n" = B11; + } + +xdd_out "lab6_rietveld__snapped_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} + +out "lab6_rietveld__snapped_results.csv" + out_record out_fmt "parameter,value,esd\n" + out_record out_eqn = Get(r_wp); out_fmt "r_wp,%.12g,\n" + out_record out_eqn = Get(r_exp); out_fmt "r_exp,%.12g,\n" + out_record out_eqn = Get(gof); out_fmt "gof,%.12g,\n" + out_record out_eqn = Get(number_independent_parameters); out_fmt "number_independent_parameters,%.12g,\n" + out_record out_eqn = inst_U; out_fmt "inst_U,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_V; out_fmt "inst_V,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_W; out_fmt "inst_W,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_X; out_fmt "inst_X,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = inst_Y; out_fmt "inst_Y,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg0__; out_fmt "bkg_bkg0__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg1__; out_fmt "bkg_bkg1__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg2__; out_fmt "bkg_bkg2__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg3__; out_fmt "bkg_bkg3__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg4__; out_fmt "bkg_bkg4__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg5__; out_fmt "bkg_bkg5__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_xo; out_fmt "bkpk1_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_I; out_fmt "bkpk1_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_pv_fwhm; out_fmt "bkpk1_pv_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkpk1_pv_lor; out_fmt "bkpk1_pv_lor,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_scale; out_fmt "p1_scale,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_volume; out_fmt "p1_volume,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = p1_lvol_ib; out_fmt "p1_lvol_ib,%.12g," out_fmt_err "%.12g\n" diff --git a/tests/data/topas/native/golden/lab6_rietveld__snapped_bkg.inp b/tests/data/topas/native/golden/lab6_rietveld__snapped_bkg.inp new file mode 100644 index 0000000..82644cc --- /dev/null +++ b/tests/data/topas/native/golden/lab6_rietveld__snapped_bkg.inp @@ -0,0 +1,20 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6); background run: refined values fixed, no phases (A152) +iters 0 +chi2_convergence_criteria 0.001 + +xdd "lab6_rietveld__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg !bkg 20.32453217 10.12189746 1.401274629 -2.255528888 0.4807662609 0.485144604 + xo_Is + xo !bkpk1_xo 1.480138883 I !bkpk1_I 264.9218722 + peak_type pv pv_fwhm !bkpk1_pv_fwhm 13.23854571 pv_lor !bkpk1_pv_lor 0.2114091875 + +xdd_out "lab6_rietveld__snapped_bkg_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} diff --git a/tests/data/topas/native/golden/lab6_rietveld__snapped_bkg_profile.txt b/tests/data/topas/native/golden/lab6_rietveld__snapped_bkg_profile.txt new file mode 100644 index 0000000..b7e73fc --- /dev/null +++ b/tests/data/topas/native/golden/lab6_rietveld__snapped_bkg_profile.txt @@ -0,0 +1,3767 @@ + 1.000355998 29.90070343 31.30545513 + 1.004072739 29.89478111 31.30047593 + 1.007789481 29.90509987 31.29548891 + 1.011506222 29.90040207 31.29049425 + 1.015222963 29.90369606 31.28549197 + 1.018939705 29.84870529 31.28048201 + 1.022656446 29.81320381 31.27546446 + 1.026373187 29.84122086 31.27043942 + 1.030089929 29.91783714 31.26540717 + 1.03380667 29.97472 31.2603675 + 1.037523411 29.9859581 31.25532044 + 1.041240153 29.95180893 31.25026604 + 1.044956894 29.94264412 31.24520421 + 1.048673635 29.93062782 31.24013506 + 1.052390377 29.88797569 31.23505866 + 1.056107118 29.84059334 31.22997505 + 1.059823859 29.86276627 31.22488413 + 1.063540601 29.95361328 31.21978609 + 1.067257342 29.94370461 31.21468099 + 1.070974083 29.93107224 31.2095691 + 1.074690825 29.93413353 31.20445012 + 1.078407566 29.99234009 31.19932417 + 1.082124307 30.01148033 31.19419127 + 1.085841049 29.97960854 31.1890513 + 1.08955779 29.93756485 31.18390447 + 1.093274531 29.89497757 31.1787508 + 1.096991273 29.89048767 31.17359026 + 1.100708014 29.9413929 31.16842288 + 1.104424756 29.97698975 31.16324877 + 1.108141497 29.96536636 31.15806799 + 1.111858238 29.91774368 31.15288051 + 1.11557498 29.88575172 31.14768664 + 1.119291721 29.8777504 31.1424862 + 1.123008462 29.9842453 31.13727914 + 1.126725204 29.99280739 31.13206548 + 1.130441945 29.98198318 31.12684536 + 1.134158686 29.89496803 31.12161881 + 1.137875428 29.90429688 31.1163857 + 1.141592169 29.9726696 31.11114622 + 1.14530891 30.04151535 31.10590042 + 1.149025652 30.1030159 31.10064826 + 1.152742393 30.12891197 31.09538975 + 1.156459134 30.07527733 31.09012503 + 1.160175876 30.02271652 31.08485412 + 1.163892617 30.05176735 31.07957723 + 1.167609358 30.10101891 31.0742942 + 1.1713261 30.16350937 31.06900509 + 1.175042841 30.14126968 31.06370988 + 1.178759582 30.12010765 31.05840856 + 1.182476324 30.03240585 31.05310127 + 1.186193065 29.99365234 31.04778805 + 1.189909806 30.01440048 31.04246879 + 1.193626548 30.05683136 31.03714363 + 1.197343289 30.05865288 31.03181265 + 1.20106003 30.03716469 31.02647582 + 1.204776772 30.00949478 31.02113312 + 1.208493513 30.05212212 31.01578469 + 1.212210254 30.13282013 31.01043057 + 1.215926996 30.22559547 31.00507068 + 1.219643737 30.28253555 30.99970518 + 1.223360478 30.36876869 30.99433428 + 1.22707722 30.34221458 30.98895779 + 1.230793961 30.2941494 30.98357566 + 1.234510703 30.25435448 30.97818804 + 1.238227444 30.24670219 30.97279498 + 1.241944185 30.24067879 30.96739638 + 1.245660927 30.16241264 30.96199236 + 1.249377668 30.13307953 30.95658298 + 1.253094409 30.13334656 30.95116828 + 1.256811151 30.14400673 30.94574815 + 1.260527892 30.16582298 30.94032278 + 1.264244633 30.18110847 30.9348922 + 1.267961375 30.19146538 30.92945634 + 1.271678116 30.21427727 30.92401529 + 1.275394857 30.17021179 30.91856912 + 1.279111599 30.19359779 30.91311787 + 1.28282834 30.1380825 30.90766143 + 1.286545081 30.17755318 30.90219998 + 1.290261823 30.19960022 30.89673356 + 1.293978564 30.26573753 30.89126212 + 1.297695305 30.28415108 30.8857858 + 1.301412047 30.25846481 30.88030467 + 1.305128788 30.20931625 30.87481871 + 1.308845529 30.13721657 30.86932777 + 1.312562271 30.15107536 30.86383206 + 1.316279012 30.1738472 30.85833161 + 1.319995753 30.13068771 30.85282637 + 1.323712495 30.10742378 30.84731638 + 1.327429236 30.12446785 30.84180175 + 1.331145977 30.19003868 30.83628251 + 1.334862719 30.19992065 30.83075853 + 1.33857946 30.1470108 30.82523001 + 1.342296201 30.11749268 30.81969698 + 1.346012943 30.15780449 30.81415941 + 1.349729684 30.23705864 30.8086173 + 1.353446425 30.24636459 30.80307078 + 1.357163167 30.22049141 30.79751988 + 1.360879908 30.21218872 30.79196449 + 1.364596649 30.24651527 30.78640478 + 1.368313391 30.29505539 30.78084078 + 1.372030132 30.22862434 30.77527248 + 1.375746874 30.18080711 30.76969986 + 1.379463615 30.1101265 30.76412306 + 1.383180356 30.16349983 30.75854211 + 1.386897098 30.18855858 30.75295691 + 1.390613839 30.24554825 30.74736759 + 1.39433058 30.33328438 30.74177423 + 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a/tests/data/topas/native/golden/lab6_rietveld__snapped_results.csv b/tests/data/topas/native/golden/lab6_rietveld__snapped_results.csv new file mode 100644 index 0000000..d2844c5 --- /dev/null +++ b/tests/data/topas/native/golden/lab6_rietveld__snapped_results.csv @@ -0,0 +1,23 @@ +parameter,value,esd +r_wp,8.9005133414, +r_exp,12.4513962561, +gof,0.714820503526, +number_independent_parameters,16, +inst_U,0.0230150312164,0.00610562614707 +inst_V,0.0017550765894,0.000728757590263 +inst_W,0.000556679843681,2.07173482395e-005 +inst_X,0.0001,0.00547574625537 +inst_Y,0.00596467283669,0.00023997829779 +bkg_bkg0__,20.3245321717,50.9041464141 +bkg_bkg1__,10.1218974559,51.2367843837 +bkg_bkg2__,1.40127462884,7.51891603216 +bkg_bkg3__,-2.25552888848,6.33361996464 +bkg_bkg4__,0.480766260917,1.77898123963 +bkg_bkg5__,0.485144604014,0.901390019547 +bkpk1_xo,1.48013888265,0.000113107018053 +bkpk1_I,264.921872191,1128.97248005 +bkpk1_pv_fwhm,13.2385457137,17.2304312566 +bkpk1_pv_lor,0.211409187539,6.16753643649 +p1_scale,2.63615326974e-006,6.7884815111e-009 +p1_volume,71.8263267466,0 +p1_lvol_ib,6366.19772368,0 diff --git a/tests/data/topas/native/golden/lab6_spf__snapped.inp b/tests/data/topas/native/golden/lab6_spf__snapped.inp new file mode 100644 index 0000000..19d8911 --- /dev/null +++ b/tests/data/topas/native/golden/lab6_spf__snapped.inp @@ -0,0 +1,507 @@ +' Generated by PowderLine from a topas.spf recipe (topas engine schema 1.0.0, TOPAS 6) +iters 1000 +do_errors +chi2_convergence_criteria 0.001 + +' instrument peak type: TCHZ_Peak_Type +prm !inst_U 0.01037914 +prm !inst_V 0.0003329 +prm !inst_W 0.00063604 +prm !inst_Z 0 +prm !inst_X 1e-05 +prm !inst_Y 0.0028143 + +xdd "lab6_spf__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg bkg 10 5 1 0 0 0 + xo_Is + xo spf1_xo 2.29 I spf1_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf1_gauss_fwhm 0.001 min 0 + lor_fwhm spf1_lor_fwhm 0.001 min 0 + prm spf1_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf1_xo Deg_on_2)^2 + inst_V Tan(spf1_xo Deg_on_2) + inst_W + inst_Z / Cos(spf1_xo Deg_on_2)^2))^2 + spf1_gauss_fwhm^2), ((inst_X Tan(spf1_xo Deg_on_2) + inst_Y / Cos(spf1_xo Deg_on_2)) + spf1_lor_fwhm)); : 0 + prm spf1_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf1_xo Deg_on_2)^2 + inst_V Tan(spf1_xo Deg_on_2) + inst_W + inst_Z / Cos(spf1_xo Deg_on_2)^2))^2 + spf1_gauss_fwhm^2), ((inst_X Tan(spf1_xo Deg_on_2) + inst_Y / Cos(spf1_xo Deg_on_2)) + spf1_lor_fwhm)); : 0 + xo_Is + xo spf2_xo 3.25 I spf2_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf2_gauss_fwhm 0.001 min 0 + lor_fwhm spf2_lor_fwhm 0.001 min 0 + prm spf2_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf2_xo Deg_on_2)^2 + inst_V Tan(spf2_xo Deg_on_2) + inst_W + inst_Z / Cos(spf2_xo Deg_on_2)^2))^2 + spf2_gauss_fwhm^2), ((inst_X Tan(spf2_xo Deg_on_2) + inst_Y / Cos(spf2_xo Deg_on_2)) + spf2_lor_fwhm)); : 0 + prm spf2_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf2_xo Deg_on_2)^2 + inst_V Tan(spf2_xo Deg_on_2) + inst_W + inst_Z / Cos(spf2_xo Deg_on_2)^2))^2 + spf2_gauss_fwhm^2), ((inst_X Tan(spf2_xo Deg_on_2) + inst_Y / Cos(spf2_xo Deg_on_2)) + spf2_lor_fwhm)); : 0 + xo_Is + xo spf3_xo 3.97 I spf3_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf3_gauss_fwhm 0.001 min 0 + lor_fwhm spf3_lor_fwhm 0.001 min 0 + prm spf3_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf3_xo Deg_on_2)^2 + inst_V Tan(spf3_xo Deg_on_2) + inst_W + inst_Z / Cos(spf3_xo Deg_on_2)^2))^2 + spf3_gauss_fwhm^2), ((inst_X Tan(spf3_xo Deg_on_2) + inst_Y / Cos(spf3_xo Deg_on_2)) + spf3_lor_fwhm)); : 0 + prm spf3_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf3_xo Deg_on_2)^2 + inst_V Tan(spf3_xo Deg_on_2) + inst_W + inst_Z / Cos(spf3_xo Deg_on_2)^2))^2 + spf3_gauss_fwhm^2), ((inst_X Tan(spf3_xo Deg_on_2) + inst_Y / Cos(spf3_xo Deg_on_2)) + spf3_lor_fwhm)); : 0 + xo_Is + xo spf4_xo 4.5899 I spf4_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf4_gauss_fwhm 0.001 min 0 + lor_fwhm spf4_lor_fwhm 0.001 min 0 + prm spf4_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf4_xo Deg_on_2)^2 + inst_V Tan(spf4_xo Deg_on_2) + inst_W + inst_Z / Cos(spf4_xo Deg_on_2)^2))^2 + spf4_gauss_fwhm^2), ((inst_X Tan(spf4_xo Deg_on_2) + inst_Y / Cos(spf4_xo Deg_on_2)) + spf4_lor_fwhm)); : 0 + prm spf4_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf4_xo Deg_on_2)^2 + inst_V Tan(spf4_xo Deg_on_2) + inst_W + inst_Z / Cos(spf4_xo Deg_on_2)^2))^2 + spf4_gauss_fwhm^2), ((inst_X Tan(spf4_xo Deg_on_2) + inst_Y / Cos(spf4_xo Deg_on_2)) + spf4_lor_fwhm)); : 0 + xo_Is + xo spf5_xo 5.132 I spf5_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf5_gauss_fwhm 0.001 min 0 + lor_fwhm spf5_lor_fwhm 0.001 min 0 + prm spf5_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf5_xo Deg_on_2)^2 + inst_V Tan(spf5_xo Deg_on_2) + inst_W + inst_Z / Cos(spf5_xo Deg_on_2)^2))^2 + spf5_gauss_fwhm^2), ((inst_X Tan(spf5_xo Deg_on_2) + inst_Y / Cos(spf5_xo Deg_on_2)) + spf5_lor_fwhm)); : 0 + prm spf5_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf5_xo Deg_on_2)^2 + inst_V Tan(spf5_xo Deg_on_2) + inst_W + inst_Z / Cos(spf5_xo Deg_on_2)^2))^2 + spf5_gauss_fwhm^2), ((inst_X Tan(spf5_xo Deg_on_2) + inst_Y / Cos(spf5_xo Deg_on_2)) + spf5_lor_fwhm)); : 0 + xo_Is + xo spf6_xo 5.622 I spf6_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf6_gauss_fwhm 0.001 min 0 + lor_fwhm spf6_lor_fwhm 0.001 min 0 + prm spf6_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf6_xo Deg_on_2)^2 + inst_V Tan(spf6_xo Deg_on_2) + inst_W + inst_Z / Cos(spf6_xo Deg_on_2)^2))^2 + spf6_gauss_fwhm^2), ((inst_X Tan(spf6_xo Deg_on_2) + inst_Y / Cos(spf6_xo Deg_on_2)) + spf6_lor_fwhm)); : 0 + prm spf6_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf6_xo Deg_on_2)^2 + inst_V Tan(spf6_xo Deg_on_2) + inst_W + inst_Z / Cos(spf6_xo Deg_on_2)^2))^2 + spf6_gauss_fwhm^2), ((inst_X Tan(spf6_xo Deg_on_2) + inst_Y / Cos(spf6_xo Deg_on_2)) + spf6_lor_fwhm)); : 0 + xo_Is + xo spf7_xo 6.493 I spf7_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf7_gauss_fwhm 0.001 min 0 + lor_fwhm spf7_lor_fwhm 0.001 min 0 + prm spf7_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf7_xo Deg_on_2)^2 + inst_V Tan(spf7_xo Deg_on_2) + inst_W + inst_Z / Cos(spf7_xo Deg_on_2)^2))^2 + spf7_gauss_fwhm^2), ((inst_X Tan(spf7_xo Deg_on_2) + inst_Y / Cos(spf7_xo Deg_on_2)) + spf7_lor_fwhm)); : 0 + prm spf7_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf7_xo Deg_on_2)^2 + inst_V Tan(spf7_xo Deg_on_2) + inst_W + inst_Z / Cos(spf7_xo Deg_on_2)^2))^2 + spf7_gauss_fwhm^2), ((inst_X Tan(spf7_xo Deg_on_2) + inst_Y / Cos(spf7_xo Deg_on_2)) + spf7_lor_fwhm)); : 0 + xo_Is + xo spf8_xo 6.8876 I spf8_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf8_gauss_fwhm 0.001 min 0 + lor_fwhm spf8_lor_fwhm 0.001 min 0 + prm spf8_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf8_xo Deg_on_2)^2 + inst_V Tan(spf8_xo Deg_on_2) + inst_W + inst_Z / Cos(spf8_xo Deg_on_2)^2))^2 + spf8_gauss_fwhm^2), ((inst_X Tan(spf8_xo Deg_on_2) + inst_Y / Cos(spf8_xo Deg_on_2)) + spf8_lor_fwhm)); : 0 + prm spf8_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf8_xo Deg_on_2)^2 + inst_V Tan(spf8_xo Deg_on_2) + inst_W + inst_Z / Cos(spf8_xo Deg_on_2)^2))^2 + spf8_gauss_fwhm^2), ((inst_X Tan(spf8_xo Deg_on_2) + inst_Y / Cos(spf8_xo Deg_on_2)) + spf8_lor_fwhm)); : 0 + xo_Is + xo spf9_xo 7.26 I spf9_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf9_gauss_fwhm 0.001 min 0 + lor_fwhm spf9_lor_fwhm 0.001 min 0 + prm spf9_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf9_xo Deg_on_2)^2 + inst_V Tan(spf9_xo Deg_on_2) + inst_W + inst_Z / Cos(spf9_xo Deg_on_2)^2))^2 + spf9_gauss_fwhm^2), ((inst_X Tan(spf9_xo Deg_on_2) + inst_Y / Cos(spf9_xo Deg_on_2)) + spf9_lor_fwhm)); : 0 + prm spf9_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf9_xo Deg_on_2)^2 + inst_V Tan(spf9_xo Deg_on_2) + inst_W + inst_Z / Cos(spf9_xo Deg_on_2)^2))^2 + spf9_gauss_fwhm^2), ((inst_X Tan(spf9_xo Deg_on_2) + inst_Y / Cos(spf9_xo Deg_on_2)) + spf9_lor_fwhm)); : 0 + xo_Is + xo spf10_xo 7.616 I spf10_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf10_gauss_fwhm 0.001 min 0 + lor_fwhm spf10_lor_fwhm 0.001 min 0 + prm spf10_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf10_xo Deg_on_2)^2 + inst_V Tan(spf10_xo Deg_on_2) + inst_W + inst_Z / Cos(spf10_xo Deg_on_2)^2))^2 + spf10_gauss_fwhm^2), ((inst_X Tan(spf10_xo Deg_on_2) + inst_Y / Cos(spf10_xo Deg_on_2)) + spf10_lor_fwhm)); : 0 + prm spf10_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf10_xo Deg_on_2)^2 + inst_V Tan(spf10_xo Deg_on_2) + inst_W + inst_Z / Cos(spf10_xo Deg_on_2)^2))^2 + spf10_gauss_fwhm^2), ((inst_X Tan(spf10_xo Deg_on_2) + inst_Y / Cos(spf10_xo Deg_on_2)) + spf10_lor_fwhm)); : 0 + xo_Is + xo spf11_xo 7.955 I spf11_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf11_gauss_fwhm 0.001 min 0 + lor_fwhm spf11_lor_fwhm 0.001 min 0 + prm spf11_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf11_xo Deg_on_2)^2 + inst_V Tan(spf11_xo Deg_on_2) + inst_W + inst_Z / Cos(spf11_xo Deg_on_2)^2))^2 + spf11_gauss_fwhm^2), ((inst_X Tan(spf11_xo Deg_on_2) + inst_Y / Cos(spf11_xo Deg_on_2)) + spf11_lor_fwhm)); : 0 + prm spf11_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf11_xo Deg_on_2)^2 + inst_V Tan(spf11_xo Deg_on_2) + inst_W + inst_Z / Cos(spf11_xo Deg_on_2)^2))^2 + spf11_gauss_fwhm^2), ((inst_X Tan(spf11_xo Deg_on_2) + inst_Y / Cos(spf11_xo Deg_on_2)) + spf11_lor_fwhm)); : 0 + xo_Is + xo spf12_xo 8.281 I spf12_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf12_gauss_fwhm 0.001 min 0 + lor_fwhm spf12_lor_fwhm 0.001 min 0 + prm spf12_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf12_xo Deg_on_2)^2 + inst_V Tan(spf12_xo Deg_on_2) + inst_W + inst_Z / Cos(spf12_xo Deg_on_2)^2))^2 + spf12_gauss_fwhm^2), ((inst_X Tan(spf12_xo Deg_on_2) + inst_Y / Cos(spf12_xo Deg_on_2)) + spf12_lor_fwhm)); : 0 + prm spf12_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf12_xo Deg_on_2)^2 + inst_V Tan(spf12_xo Deg_on_2) + inst_W + inst_Z / Cos(spf12_xo Deg_on_2)^2))^2 + spf12_gauss_fwhm^2), ((inst_X Tan(spf12_xo Deg_on_2) + inst_Y / Cos(spf12_xo Deg_on_2)) + spf12_lor_fwhm)); : 0 + xo_Is + xo spf13_xo 8.5941 I spf13_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf13_gauss_fwhm 0.001 min 0 + lor_fwhm spf13_lor_fwhm 0.001 min 0 + prm spf13_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf13_xo Deg_on_2)^2 + inst_V Tan(spf13_xo Deg_on_2) + inst_W + inst_Z / Cos(spf13_xo Deg_on_2)^2))^2 + spf13_gauss_fwhm^2), ((inst_X Tan(spf13_xo Deg_on_2) + inst_Y / Cos(spf13_xo Deg_on_2)) + spf13_lor_fwhm)); : 0 + prm spf13_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf13_xo Deg_on_2)^2 + inst_V Tan(spf13_xo Deg_on_2) + inst_W + inst_Z / Cos(spf13_xo Deg_on_2)^2))^2 + spf13_gauss_fwhm^2), ((inst_X Tan(spf13_xo Deg_on_2) + inst_Y / Cos(spf13_xo Deg_on_2)) + spf13_lor_fwhm)); : 0 + xo_Is + xo spf14_xo 9.189 I spf14_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf14_gauss_fwhm 0.001 min 0 + lor_fwhm spf14_lor_fwhm 0.001 min 0 + prm spf14_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf14_xo Deg_on_2)^2 + inst_V Tan(spf14_xo Deg_on_2) + inst_W + inst_Z / Cos(spf14_xo Deg_on_2)^2))^2 + spf14_gauss_fwhm^2), ((inst_X Tan(spf14_xo Deg_on_2) + inst_Y / Cos(spf14_xo Deg_on_2)) + spf14_lor_fwhm)); : 0 + prm spf14_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf14_xo Deg_on_2)^2 + inst_V Tan(spf14_xo Deg_on_2) + inst_W + inst_Z / Cos(spf14_xo Deg_on_2)^2))^2 + spf14_gauss_fwhm^2), ((inst_X Tan(spf14_xo Deg_on_2) + inst_Y / Cos(spf14_xo Deg_on_2)) + spf14_lor_fwhm)); : 0 + xo_Is + xo spf15_xo 9.4726 I spf15_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf15_gauss_fwhm 0.001 min 0 + lor_fwhm spf15_lor_fwhm 0.001 min 0 + prm spf15_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf15_xo Deg_on_2)^2 + inst_V Tan(spf15_xo Deg_on_2) + inst_W + inst_Z / Cos(spf15_xo Deg_on_2)^2))^2 + spf15_gauss_fwhm^2), ((inst_X Tan(spf15_xo Deg_on_2) + inst_Y / Cos(spf15_xo Deg_on_2)) + spf15_lor_fwhm)); : 0 + prm spf15_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf15_xo Deg_on_2)^2 + inst_V Tan(spf15_xo Deg_on_2) + inst_W + inst_Z / Cos(spf15_xo Deg_on_2)^2))^2 + spf15_gauss_fwhm^2), ((inst_X Tan(spf15_xo Deg_on_2) + inst_Y / Cos(spf15_xo Deg_on_2)) + spf15_lor_fwhm)); : 0 + xo_Is + xo spf16_xo 9.7481 I spf16_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf16_gauss_fwhm 0.001 min 0 + lor_fwhm spf16_lor_fwhm 0.001 min 0 + prm spf16_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf16_xo Deg_on_2)^2 + inst_V Tan(spf16_xo Deg_on_2) + inst_W + inst_Z / Cos(spf16_xo Deg_on_2)^2))^2 + spf16_gauss_fwhm^2), ((inst_X Tan(spf16_xo Deg_on_2) + inst_Y / Cos(spf16_xo Deg_on_2)) + spf16_lor_fwhm)); : 0 + prm spf16_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf16_xo Deg_on_2)^2 + inst_V Tan(spf16_xo Deg_on_2) + inst_W + inst_Z / Cos(spf16_xo Deg_on_2)^2))^2 + spf16_gauss_fwhm^2), ((inst_X Tan(spf16_xo Deg_on_2) + inst_Y / Cos(spf16_xo Deg_on_2)) + spf16_lor_fwhm)); : 0 + xo_Is + xo spf17_xo 10.0158 I spf17_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf17_gauss_fwhm 0.001 min 0 + lor_fwhm spf17_lor_fwhm 0.001 min 0 + prm spf17_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf17_xo Deg_on_2)^2 + inst_V Tan(spf17_xo Deg_on_2) + inst_W + inst_Z / Cos(spf17_xo Deg_on_2)^2))^2 + spf17_gauss_fwhm^2), ((inst_X Tan(spf17_xo Deg_on_2) + inst_Y / Cos(spf17_xo Deg_on_2)) + spf17_lor_fwhm)); : 0 + prm spf17_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf17_xo Deg_on_2)^2 + inst_V Tan(spf17_xo Deg_on_2) + inst_W + inst_Z / Cos(spf17_xo Deg_on_2)^2))^2 + spf17_gauss_fwhm^2), ((inst_X Tan(spf17_xo Deg_on_2) + inst_Y / Cos(spf17_xo Deg_on_2)) + spf17_lor_fwhm)); : 0 + xo_Is + xo spf18_xo 10.277 I spf18_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf18_gauss_fwhm 0.001 min 0 + lor_fwhm spf18_lor_fwhm 0.001 min 0 + prm spf18_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf18_xo Deg_on_2)^2 + inst_V Tan(spf18_xo Deg_on_2) + inst_W + inst_Z / Cos(spf18_xo Deg_on_2)^2))^2 + spf18_gauss_fwhm^2), ((inst_X Tan(spf18_xo Deg_on_2) + inst_Y / Cos(spf18_xo Deg_on_2)) + spf18_lor_fwhm)); : 0 + prm spf18_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf18_xo Deg_on_2)^2 + inst_V Tan(spf18_xo Deg_on_2) + inst_W + inst_Z / Cos(spf18_xo Deg_on_2)^2))^2 + spf18_gauss_fwhm^2), ((inst_X Tan(spf18_xo Deg_on_2) + inst_Y / Cos(spf18_xo Deg_on_2)) + spf18_lor_fwhm)); : 0 + xo_Is + xo spf19_xo 10.5318 I spf19_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf19_gauss_fwhm 0.001 min 0 + lor_fwhm spf19_lor_fwhm 0.001 min 0 + prm spf19_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf19_xo Deg_on_2)^2 + inst_V Tan(spf19_xo Deg_on_2) + inst_W + inst_Z / Cos(spf19_xo Deg_on_2)^2))^2 + spf19_gauss_fwhm^2), ((inst_X Tan(spf19_xo Deg_on_2) + inst_Y / Cos(spf19_xo Deg_on_2)) + spf19_lor_fwhm)); : 0 + prm spf19_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf19_xo Deg_on_2)^2 + inst_V Tan(spf19_xo Deg_on_2) + inst_W + inst_Z / Cos(spf19_xo Deg_on_2)^2))^2 + spf19_gauss_fwhm^2), ((inst_X Tan(spf19_xo Deg_on_2) + inst_Y / Cos(spf19_xo Deg_on_2)) + spf19_lor_fwhm)); : 0 + xo_Is + xo spf20_xo 10.7803 I spf20_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf20_gauss_fwhm 0.001 min 0 + lor_fwhm spf20_lor_fwhm 0.001 min 0 + prm spf20_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf20_xo Deg_on_2)^2 + inst_V Tan(spf20_xo Deg_on_2) + inst_W + inst_Z / Cos(spf20_xo Deg_on_2)^2))^2 + spf20_gauss_fwhm^2), ((inst_X Tan(spf20_xo Deg_on_2) + inst_Y / Cos(spf20_xo Deg_on_2)) + spf20_lor_fwhm)); : 0 + prm spf20_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf20_xo Deg_on_2)^2 + inst_V Tan(spf20_xo Deg_on_2) + inst_W + inst_Z / Cos(spf20_xo Deg_on_2)^2))^2 + spf20_gauss_fwhm^2), ((inst_X Tan(spf20_xo Deg_on_2) + inst_Y / Cos(spf20_xo Deg_on_2)) + spf20_lor_fwhm)); : 0 + xo_Is + xo spf21_xo 11.26 I spf21_I 3000 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf21_gauss_fwhm 0.001 min 0 + lor_fwhm spf21_lor_fwhm 0.001 min 0 + prm spf21_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf21_xo Deg_on_2)^2 + inst_V Tan(spf21_xo Deg_on_2) + inst_W + inst_Z / Cos(spf21_xo Deg_on_2)^2))^2 + spf21_gauss_fwhm^2), ((inst_X Tan(spf21_xo Deg_on_2) + inst_Y / Cos(spf21_xo Deg_on_2)) + spf21_lor_fwhm)); : 0 + prm spf21_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf21_xo Deg_on_2)^2 + inst_V Tan(spf21_xo Deg_on_2) + inst_W + inst_Z / Cos(spf21_xo Deg_on_2)^2))^2 + spf21_gauss_fwhm^2), ((inst_X Tan(spf21_xo Deg_on_2) + inst_Y / Cos(spf21_xo Deg_on_2)) + spf21_lor_fwhm)); : 0 + xo_Is + xo spf22_xo 11.493 I spf22_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf22_gauss_fwhm 0.001 min 0 + lor_fwhm spf22_lor_fwhm 0.001 min 0 + prm spf22_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf22_xo Deg_on_2)^2 + inst_V Tan(spf22_xo Deg_on_2) + inst_W + inst_Z / Cos(spf22_xo Deg_on_2)^2))^2 + spf22_gauss_fwhm^2), ((inst_X Tan(spf22_xo Deg_on_2) + inst_Y / Cos(spf22_xo Deg_on_2)) + spf22_lor_fwhm)); : 0 + prm spf22_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf22_xo Deg_on_2)^2 + inst_V Tan(spf22_xo Deg_on_2) + inst_W + inst_Z / Cos(spf22_xo Deg_on_2)^2))^2 + spf22_gauss_fwhm^2), ((inst_X Tan(spf22_xo Deg_on_2) + inst_Y / Cos(spf22_xo Deg_on_2)) + spf22_lor_fwhm)); : 0 + xo_Is + xo spf23_xo 11.724 I spf23_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf23_gauss_fwhm 0.001 min 0 + lor_fwhm spf23_lor_fwhm 0.001 min 0 + prm spf23_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf23_xo Deg_on_2)^2 + inst_V Tan(spf23_xo Deg_on_2) + inst_W + inst_Z / Cos(spf23_xo Deg_on_2)^2))^2 + spf23_gauss_fwhm^2), ((inst_X Tan(spf23_xo Deg_on_2) + inst_Y / Cos(spf23_xo Deg_on_2)) + spf23_lor_fwhm)); : 0 + prm spf23_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf23_xo Deg_on_2)^2 + inst_V Tan(spf23_xo Deg_on_2) + inst_W + inst_Z / Cos(spf23_xo Deg_on_2)^2))^2 + spf23_gauss_fwhm^2), ((inst_X Tan(spf23_xo Deg_on_2) + inst_Y / Cos(spf23_xo Deg_on_2)) + spf23_lor_fwhm)); : 0 + xo_Is + xo spf24_xo 11.946 I spf24_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf24_gauss_fwhm 0.001 min 0 + lor_fwhm spf24_lor_fwhm 0.001 min 0 + prm spf24_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf24_xo Deg_on_2)^2 + inst_V Tan(spf24_xo Deg_on_2) + inst_W + inst_Z / Cos(spf24_xo Deg_on_2)^2))^2 + spf24_gauss_fwhm^2), ((inst_X Tan(spf24_xo Deg_on_2) + inst_Y / Cos(spf24_xo Deg_on_2)) + spf24_lor_fwhm)); : 0 + prm spf24_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf24_xo Deg_on_2)^2 + inst_V Tan(spf24_xo Deg_on_2) + inst_W + inst_Z / Cos(spf24_xo Deg_on_2)^2))^2 + spf24_gauss_fwhm^2), ((inst_X Tan(spf24_xo Deg_on_2) + inst_Y / Cos(spf24_xo Deg_on_2)) + spf24_lor_fwhm)); : 0 + xo_Is + xo spf25_xo 12.382 I spf25_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf25_gauss_fwhm 0.001 min 0 + lor_fwhm spf25_lor_fwhm 0.001 min 0 + prm spf25_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf25_xo Deg_on_2)^2 + inst_V Tan(spf25_xo Deg_on_2) + inst_W + inst_Z / Cos(spf25_xo Deg_on_2)^2))^2 + spf25_gauss_fwhm^2), ((inst_X Tan(spf25_xo Deg_on_2) + inst_Y / Cos(spf25_xo Deg_on_2)) + spf25_lor_fwhm)); : 0 + prm spf25_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf25_xo Deg_on_2)^2 + inst_V Tan(spf25_xo Deg_on_2) + inst_W + inst_Z / Cos(spf25_xo Deg_on_2)^2))^2 + spf25_gauss_fwhm^2), ((inst_X Tan(spf25_xo Deg_on_2) + inst_Y / Cos(spf25_xo Deg_on_2)) + spf25_lor_fwhm)); : 0 + xo_Is + xo spf26_xo 12.59 I spf26_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf26_gauss_fwhm 0.001 min 0 + lor_fwhm spf26_lor_fwhm 0.001 min 0 + prm spf26_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf26_xo Deg_on_2)^2 + inst_V Tan(spf26_xo Deg_on_2) + inst_W + inst_Z / Cos(spf26_xo Deg_on_2)^2))^2 + spf26_gauss_fwhm^2), ((inst_X Tan(spf26_xo Deg_on_2) + inst_Y / Cos(spf26_xo Deg_on_2)) + spf26_lor_fwhm)); : 0 + prm spf26_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf26_xo Deg_on_2)^2 + inst_V Tan(spf26_xo Deg_on_2) + inst_W + inst_Z / Cos(spf26_xo Deg_on_2)^2))^2 + spf26_gauss_fwhm^2), ((inst_X Tan(spf26_xo Deg_on_2) + inst_Y / Cos(spf26_xo Deg_on_2)) + spf26_lor_fwhm)); : 0 + xo_Is + xo spf27_xo 13.01 I spf27_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf27_gauss_fwhm 0.001 min 0 + lor_fwhm spf27_lor_fwhm 0.001 min 0 + prm spf27_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf27_xo Deg_on_2)^2 + inst_V Tan(spf27_xo Deg_on_2) + inst_W + inst_Z / Cos(spf27_xo Deg_on_2)^2))^2 + spf27_gauss_fwhm^2), ((inst_X Tan(spf27_xo Deg_on_2) + inst_Y / Cos(spf27_xo Deg_on_2)) + spf27_lor_fwhm)); : 0 + prm spf27_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf27_xo Deg_on_2)^2 + inst_V Tan(spf27_xo Deg_on_2) + inst_W + inst_Z / Cos(spf27_xo Deg_on_2)^2))^2 + spf27_gauss_fwhm^2), ((inst_X Tan(spf27_xo Deg_on_2) + inst_Y / Cos(spf27_xo Deg_on_2)) + spf27_lor_fwhm)); : 0 + xo_Is + xo spf28_xo 13.214 I spf28_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf28_gauss_fwhm 0.001 min 0 + lor_fwhm spf28_lor_fwhm 0.001 min 0 + prm spf28_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf28_xo Deg_on_2)^2 + inst_V Tan(spf28_xo Deg_on_2) + inst_W + inst_Z / Cos(spf28_xo Deg_on_2)^2))^2 + spf28_gauss_fwhm^2), ((inst_X Tan(spf28_xo Deg_on_2) + inst_Y / Cos(spf28_xo Deg_on_2)) + spf28_lor_fwhm)); : 0 + prm spf28_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf28_xo Deg_on_2)^2 + inst_V Tan(spf28_xo Deg_on_2) + inst_W + inst_Z / Cos(spf28_xo Deg_on_2)^2))^2 + spf28_gauss_fwhm^2), ((inst_X Tan(spf28_xo Deg_on_2) + inst_Y / Cos(spf28_xo Deg_on_2)) + spf28_lor_fwhm)); : 0 + xo_Is + xo spf29_xo 13.413 I spf29_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf29_gauss_fwhm 0.001 min 0 + lor_fwhm spf29_lor_fwhm 0.001 min 0 + prm spf29_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf29_xo Deg_on_2)^2 + inst_V Tan(spf29_xo Deg_on_2) + inst_W + inst_Z / Cos(spf29_xo Deg_on_2)^2))^2 + spf29_gauss_fwhm^2), ((inst_X Tan(spf29_xo Deg_on_2) + inst_Y / Cos(spf29_xo Deg_on_2)) + spf29_lor_fwhm)); : 0 + prm spf29_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf29_xo Deg_on_2)^2 + inst_V Tan(spf29_xo Deg_on_2) + inst_W + inst_Z / Cos(spf29_xo Deg_on_2)^2))^2 + spf29_gauss_fwhm^2), ((inst_X Tan(spf29_xo Deg_on_2) + inst_Y / Cos(spf29_xo Deg_on_2)) + spf29_lor_fwhm)); : 0 + xo_Is + xo spf30_xo 13.611 I spf30_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf30_gauss_fwhm 0.001 min 0 + lor_fwhm spf30_lor_fwhm 0.001 min 0 + prm spf30_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf30_xo Deg_on_2)^2 + inst_V Tan(spf30_xo Deg_on_2) + inst_W + inst_Z / Cos(spf30_xo Deg_on_2)^2))^2 + spf30_gauss_fwhm^2), ((inst_X Tan(spf30_xo Deg_on_2) + inst_Y / Cos(spf30_xo Deg_on_2)) + spf30_lor_fwhm)); : 0 + prm spf30_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf30_xo Deg_on_2)^2 + inst_V Tan(spf30_xo Deg_on_2) + inst_W + inst_Z / Cos(spf30_xo Deg_on_2)^2))^2 + spf30_gauss_fwhm^2), ((inst_X Tan(spf30_xo Deg_on_2) + inst_Y / Cos(spf30_xo Deg_on_2)) + spf30_lor_fwhm)); : 0 + xo_Is + xo spf31_xo 13.804 I spf31_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf31_gauss_fwhm 0.001 min 0 + lor_fwhm spf31_lor_fwhm 0.001 min 0 + prm spf31_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf31_xo Deg_on_2)^2 + inst_V Tan(spf31_xo Deg_on_2) + inst_W + inst_Z / Cos(spf31_xo Deg_on_2)^2))^2 + spf31_gauss_fwhm^2), ((inst_X Tan(spf31_xo Deg_on_2) + inst_Y / Cos(spf31_xo Deg_on_2)) + spf31_lor_fwhm)); : 0 + prm spf31_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf31_xo Deg_on_2)^2 + inst_V Tan(spf31_xo Deg_on_2) + inst_W + inst_Z / Cos(spf31_xo Deg_on_2)^2))^2 + spf31_gauss_fwhm^2), ((inst_X Tan(spf31_xo Deg_on_2) + inst_Y / Cos(spf31_xo Deg_on_2)) + spf31_lor_fwhm)); : 0 + xo_Is + xo spf32_xo 13.996 I spf32_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf32_gauss_fwhm 0.001 min 0 + lor_fwhm spf32_lor_fwhm 0.001 min 0 + prm spf32_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf32_xo Deg_on_2)^2 + inst_V Tan(spf32_xo Deg_on_2) + inst_W + inst_Z / Cos(spf32_xo Deg_on_2)^2))^2 + spf32_gauss_fwhm^2), ((inst_X Tan(spf32_xo Deg_on_2) + inst_Y / Cos(spf32_xo Deg_on_2)) + spf32_lor_fwhm)); : 0 + prm spf32_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf32_xo Deg_on_2)^2 + inst_V Tan(spf32_xo Deg_on_2) + inst_W + inst_Z / Cos(spf32_xo Deg_on_2)^2))^2 + spf32_gauss_fwhm^2), ((inst_X Tan(spf32_xo Deg_on_2) + inst_Y / Cos(spf32_xo Deg_on_2)) + spf32_lor_fwhm)); : 0 + xo_Is + xo spf33_xo 14.185 I spf33_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf33_gauss_fwhm 0.001 min 0 + lor_fwhm spf33_lor_fwhm 0.001 min 0 + prm spf33_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf33_xo Deg_on_2)^2 + inst_V Tan(spf33_xo Deg_on_2) + inst_W + inst_Z / Cos(spf33_xo Deg_on_2)^2))^2 + spf33_gauss_fwhm^2), ((inst_X Tan(spf33_xo Deg_on_2) + inst_Y / Cos(spf33_xo Deg_on_2)) + spf33_lor_fwhm)); : 0 + prm spf33_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf33_xo Deg_on_2)^2 + inst_V Tan(spf33_xo Deg_on_2) + inst_W + inst_Z / Cos(spf33_xo Deg_on_2)^2))^2 + spf33_gauss_fwhm^2), ((inst_X Tan(spf33_xo Deg_on_2) + inst_Y / Cos(spf33_xo Deg_on_2)) + spf33_lor_fwhm)); : 0 + xo_Is + xo spf34_xo 14.555 I spf34_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf34_gauss_fwhm 0.001 min 0 + lor_fwhm spf34_lor_fwhm 0.001 min 0 + prm spf34_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf34_xo Deg_on_2)^2 + inst_V Tan(spf34_xo Deg_on_2) + inst_W + inst_Z / Cos(spf34_xo Deg_on_2)^2))^2 + spf34_gauss_fwhm^2), ((inst_X Tan(spf34_xo Deg_on_2) + inst_Y / Cos(spf34_xo Deg_on_2)) + spf34_lor_fwhm)); : 0 + prm spf34_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf34_xo Deg_on_2)^2 + inst_V Tan(spf34_xo Deg_on_2) + inst_W + inst_Z / Cos(spf34_xo Deg_on_2)^2))^2 + spf34_gauss_fwhm^2), ((inst_X Tan(spf34_xo Deg_on_2) + inst_Y / Cos(spf34_xo Deg_on_2)) + spf34_lor_fwhm)); : 0 + xo_Is + xo spf35_xo 14.74 I spf35_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf35_gauss_fwhm 0.001 min 0 + lor_fwhm spf35_lor_fwhm 0.001 min 0 + prm spf35_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf35_xo Deg_on_2)^2 + inst_V Tan(spf35_xo Deg_on_2) + inst_W + inst_Z / Cos(spf35_xo Deg_on_2)^2))^2 + spf35_gauss_fwhm^2), ((inst_X Tan(spf35_xo Deg_on_2) + inst_Y / Cos(spf35_xo Deg_on_2)) + spf35_lor_fwhm)); : 0 + prm spf35_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf35_xo Deg_on_2)^2 + inst_V Tan(spf35_xo Deg_on_2) + inst_W + inst_Z / Cos(spf35_xo Deg_on_2)^2))^2 + spf35_gauss_fwhm^2), ((inst_X Tan(spf35_xo Deg_on_2) + inst_Y / Cos(spf35_xo Deg_on_2)) + spf35_lor_fwhm)); : 0 + xo_Is + xo spf36_xo 14.918 I spf36_I 1500 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + gauss_fwhm spf36_gauss_fwhm 0.001 min 0 + lor_fwhm spf36_lor_fwhm 0.001 min 0 + prm spf36_fwhm = Voigt_FWHM_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf36_xo Deg_on_2)^2 + inst_V Tan(spf36_xo Deg_on_2) + inst_W + inst_Z / Cos(spf36_xo Deg_on_2)^2))^2 + spf36_gauss_fwhm^2), ((inst_X Tan(spf36_xo Deg_on_2) + inst_Y / Cos(spf36_xo Deg_on_2)) + spf36_lor_fwhm)); : 0 + prm spf36_integral_breadth = Voigt_Integral_Breadth_GL(Sqrt(Sqrt(Abs(inst_U Tan(spf36_xo Deg_on_2)^2 + inst_V Tan(spf36_xo Deg_on_2) + inst_W + inst_Z / Cos(spf36_xo Deg_on_2)^2))^2 + spf36_gauss_fwhm^2), ((inst_X Tan(spf36_xo Deg_on_2) + inst_Y / Cos(spf36_xo Deg_on_2)) + spf36_lor_fwhm)); : 0 + +xdd_out "lab6_spf__snapped_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} + +out "lab6_spf__snapped_results.csv" + out_record out_fmt "parameter,value,esd\n" + out_record out_eqn = Get(r_wp); out_fmt "r_wp,%.12g,\n" + out_record out_eqn = Get(r_exp); out_fmt "r_exp,%.12g,\n" + out_record out_eqn = Get(gof); out_fmt "gof,%.12g,\n" + out_record out_eqn = Get(number_independent_parameters); out_fmt "number_independent_parameters,%.12g,\n" + out_record out_eqn = bkg_bkg0__; out_fmt "bkg_bkg0__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg1__; out_fmt "bkg_bkg1__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg2__; out_fmt "bkg_bkg2__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg3__; out_fmt "bkg_bkg3__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg4__; out_fmt "bkg_bkg4__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = bkg_bkg5__; out_fmt "bkg_bkg5__,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf1_xo; out_fmt "spf1_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf1_I; out_fmt "spf1_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf1_gauss_fwhm; out_fmt "spf1_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf1_lor_fwhm; out_fmt "spf1_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf2_xo; out_fmt "spf2_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf2_I; out_fmt "spf2_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf2_gauss_fwhm; out_fmt "spf2_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf2_lor_fwhm; out_fmt "spf2_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf3_xo; out_fmt "spf3_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf3_I; out_fmt "spf3_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf3_gauss_fwhm; out_fmt "spf3_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf3_lor_fwhm; out_fmt "spf3_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf4_xo; out_fmt "spf4_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf4_I; out_fmt "spf4_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf4_gauss_fwhm; out_fmt "spf4_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf4_lor_fwhm; out_fmt "spf4_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf5_xo; out_fmt "spf5_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf5_I; out_fmt "spf5_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf5_gauss_fwhm; out_fmt "spf5_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf5_lor_fwhm; out_fmt "spf5_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf6_xo; out_fmt "spf6_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf6_I; out_fmt "spf6_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf6_gauss_fwhm; out_fmt "spf6_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf6_lor_fwhm; out_fmt "spf6_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf7_xo; out_fmt "spf7_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf7_I; out_fmt "spf7_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf7_gauss_fwhm; out_fmt "spf7_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf7_lor_fwhm; out_fmt "spf7_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf8_xo; out_fmt "spf8_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf8_I; out_fmt "spf8_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf8_gauss_fwhm; out_fmt "spf8_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf8_lor_fwhm; out_fmt "spf8_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf9_xo; out_fmt "spf9_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf9_I; out_fmt "spf9_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf9_gauss_fwhm; out_fmt "spf9_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf9_lor_fwhm; out_fmt "spf9_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf10_xo; out_fmt "spf10_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf10_I; out_fmt "spf10_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf10_gauss_fwhm; out_fmt "spf10_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf10_lor_fwhm; out_fmt "spf10_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf11_xo; out_fmt "spf11_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf11_I; out_fmt "spf11_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf11_gauss_fwhm; out_fmt "spf11_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf11_lor_fwhm; out_fmt "spf11_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf12_xo; out_fmt "spf12_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf12_I; out_fmt "spf12_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf12_gauss_fwhm; out_fmt "spf12_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf12_lor_fwhm; out_fmt "spf12_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf13_xo; out_fmt "spf13_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf13_I; out_fmt "spf13_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf13_gauss_fwhm; out_fmt "spf13_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf13_lor_fwhm; out_fmt "spf13_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf14_xo; out_fmt "spf14_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf14_I; out_fmt "spf14_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf14_gauss_fwhm; out_fmt "spf14_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf14_lor_fwhm; out_fmt "spf14_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf15_xo; out_fmt "spf15_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf15_I; out_fmt "spf15_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf15_gauss_fwhm; out_fmt "spf15_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf15_lor_fwhm; out_fmt "spf15_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf16_xo; out_fmt "spf16_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf16_I; out_fmt "spf16_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf16_gauss_fwhm; out_fmt "spf16_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf16_lor_fwhm; out_fmt "spf16_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf17_xo; out_fmt "spf17_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf17_I; out_fmt "spf17_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf17_gauss_fwhm; out_fmt "spf17_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf17_lor_fwhm; out_fmt "spf17_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf18_xo; out_fmt "spf18_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf18_I; out_fmt "spf18_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf18_gauss_fwhm; out_fmt "spf18_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf18_lor_fwhm; out_fmt "spf18_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf19_xo; out_fmt "spf19_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf19_I; out_fmt "spf19_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf19_gauss_fwhm; out_fmt "spf19_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf19_lor_fwhm; out_fmt "spf19_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf20_xo; out_fmt "spf20_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf20_I; out_fmt "spf20_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf20_gauss_fwhm; out_fmt "spf20_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf20_lor_fwhm; out_fmt "spf20_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf21_xo; out_fmt "spf21_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf21_I; out_fmt "spf21_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf21_gauss_fwhm; out_fmt "spf21_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf21_lor_fwhm; out_fmt "spf21_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf22_xo; out_fmt "spf22_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf22_I; out_fmt "spf22_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf22_gauss_fwhm; out_fmt "spf22_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf22_lor_fwhm; out_fmt "spf22_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf23_xo; out_fmt "spf23_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf23_I; out_fmt "spf23_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf23_gauss_fwhm; out_fmt "spf23_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf23_lor_fwhm; out_fmt "spf23_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf24_xo; out_fmt "spf24_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf24_I; out_fmt "spf24_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf24_gauss_fwhm; out_fmt "spf24_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf24_lor_fwhm; out_fmt "spf24_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf25_xo; out_fmt "spf25_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf25_I; out_fmt "spf25_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf25_gauss_fwhm; out_fmt "spf25_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf25_lor_fwhm; out_fmt "spf25_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf26_xo; out_fmt "spf26_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf26_I; out_fmt "spf26_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf26_gauss_fwhm; out_fmt "spf26_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf26_lor_fwhm; out_fmt "spf26_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf27_xo; out_fmt "spf27_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf27_I; out_fmt "spf27_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf27_gauss_fwhm; out_fmt "spf27_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf27_lor_fwhm; out_fmt "spf27_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf28_xo; out_fmt "spf28_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf28_I; out_fmt "spf28_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf28_gauss_fwhm; out_fmt "spf28_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf28_lor_fwhm; out_fmt "spf28_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf29_xo; out_fmt "spf29_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf29_I; out_fmt "spf29_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf29_gauss_fwhm; out_fmt "spf29_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf29_lor_fwhm; out_fmt "spf29_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf30_xo; out_fmt "spf30_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf30_I; out_fmt "spf30_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf30_gauss_fwhm; out_fmt "spf30_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf30_lor_fwhm; out_fmt "spf30_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf31_xo; out_fmt "spf31_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf31_I; out_fmt "spf31_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf31_gauss_fwhm; out_fmt "spf31_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf31_lor_fwhm; out_fmt "spf31_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf32_xo; out_fmt "spf32_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf32_I; out_fmt "spf32_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf32_gauss_fwhm; out_fmt "spf32_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf32_lor_fwhm; out_fmt "spf32_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf33_xo; out_fmt "spf33_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf33_I; out_fmt "spf33_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf33_gauss_fwhm; out_fmt "spf33_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf33_lor_fwhm; out_fmt "spf33_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf34_xo; out_fmt "spf34_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf34_I; out_fmt "spf34_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf34_gauss_fwhm; out_fmt "spf34_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf34_lor_fwhm; out_fmt "spf34_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf35_xo; out_fmt "spf35_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf35_I; out_fmt "spf35_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf35_gauss_fwhm; out_fmt "spf35_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf35_lor_fwhm; out_fmt "spf35_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf36_xo; out_fmt "spf36_xo,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf36_I; out_fmt "spf36_I,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf36_gauss_fwhm; out_fmt "spf36_gauss_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf36_lor_fwhm; out_fmt "spf36_lor_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf1_fwhm; out_fmt "spf1_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf1_integral_breadth; out_fmt "spf1_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf2_fwhm; out_fmt "spf2_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf2_integral_breadth; out_fmt "spf2_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf3_fwhm; out_fmt "spf3_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf3_integral_breadth; out_fmt "spf3_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf4_fwhm; out_fmt "spf4_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf4_integral_breadth; out_fmt "spf4_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf5_fwhm; out_fmt "spf5_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf5_integral_breadth; out_fmt "spf5_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf6_fwhm; out_fmt "spf6_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf6_integral_breadth; out_fmt "spf6_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf7_fwhm; out_fmt "spf7_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf7_integral_breadth; out_fmt "spf7_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf8_fwhm; out_fmt "spf8_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf8_integral_breadth; out_fmt "spf8_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf9_fwhm; out_fmt "spf9_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf9_integral_breadth; out_fmt "spf9_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf10_fwhm; out_fmt "spf10_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf10_integral_breadth; out_fmt "spf10_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf11_fwhm; out_fmt "spf11_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf11_integral_breadth; out_fmt "spf11_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf12_fwhm; out_fmt "spf12_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf12_integral_breadth; out_fmt "spf12_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf13_fwhm; out_fmt "spf13_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf13_integral_breadth; out_fmt "spf13_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf14_fwhm; out_fmt "spf14_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf14_integral_breadth; out_fmt "spf14_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf15_fwhm; out_fmt "spf15_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf15_integral_breadth; out_fmt "spf15_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf16_fwhm; out_fmt "spf16_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf16_integral_breadth; out_fmt "spf16_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf17_fwhm; out_fmt "spf17_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf17_integral_breadth; out_fmt "spf17_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf18_fwhm; out_fmt "spf18_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf18_integral_breadth; out_fmt "spf18_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf19_fwhm; out_fmt "spf19_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf19_integral_breadth; out_fmt "spf19_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf20_fwhm; out_fmt "spf20_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf20_integral_breadth; out_fmt "spf20_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf21_fwhm; out_fmt "spf21_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf21_integral_breadth; out_fmt "spf21_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf22_fwhm; out_fmt "spf22_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf22_integral_breadth; out_fmt "spf22_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf23_fwhm; out_fmt "spf23_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf23_integral_breadth; out_fmt "spf23_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf24_fwhm; out_fmt "spf24_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf24_integral_breadth; out_fmt "spf24_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf25_fwhm; out_fmt "spf25_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf25_integral_breadth; out_fmt "spf25_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf26_fwhm; out_fmt "spf26_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf26_integral_breadth; out_fmt "spf26_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf27_fwhm; out_fmt "spf27_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf27_integral_breadth; out_fmt "spf27_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf28_fwhm; out_fmt "spf28_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf28_integral_breadth; out_fmt "spf28_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf29_fwhm; out_fmt "spf29_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf29_integral_breadth; out_fmt "spf29_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf30_fwhm; out_fmt "spf30_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf30_integral_breadth; out_fmt "spf30_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf31_fwhm; out_fmt "spf31_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf31_integral_breadth; out_fmt "spf31_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf32_fwhm; out_fmt "spf32_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf32_integral_breadth; out_fmt "spf32_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf33_fwhm; out_fmt "spf33_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf33_integral_breadth; out_fmt "spf33_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf34_fwhm; out_fmt "spf34_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf34_integral_breadth; out_fmt "spf34_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf35_fwhm; out_fmt "spf35_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf35_integral_breadth; out_fmt "spf35_integral_breadth,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf36_fwhm; out_fmt "spf36_fwhm,%.12g," out_fmt_err "%.12g\n" + out_record out_eqn = spf36_integral_breadth; out_fmt "spf36_integral_breadth,%.12g," out_fmt_err "%.12g\n" diff --git a/tests/data/topas/native/golden/lab6_spf__snapped_bkg.inp b/tests/data/topas/native/golden/lab6_spf__snapped_bkg.inp new file mode 100644 index 0000000..cc8442f --- /dev/null +++ b/tests/data/topas/native/golden/lab6_spf__snapped_bkg.inp @@ -0,0 +1,17 @@ +' Generated by PowderLine from a topas.spf recipe (topas engine schema 1.0.0, TOPAS 6); background run: refined values fixed, no phases (A152) +iters 0 +chi2_convergence_criteria 0.001 + +xdd "lab6_spf__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg !bkg -38.64457724 -108.925874 -53.77937335 -16.30099627 -1.268263656 -0.124609321 + +xdd_out "lab6_spf__snapped_bkg_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} diff --git a/tests/data/topas/native/golden/lab6_spf__snapped_bkg_profile.txt b/tests/data/topas/native/golden/lab6_spf__snapped_bkg_profile.txt new file mode 100644 index 0000000..e39e5dc --- /dev/null +++ b/tests/data/topas/native/golden/lab6_spf__snapped_bkg_profile.txt @@ -0,0 +1,3767 @@ + 1.000355998 29.90070343 31.65926534 + 1.004072739 29.89478111 31.64688407 + 1.007789481 29.90509987 31.63453084 + 1.011506222 29.90040207 31.62220562 + 1.015222963 29.90369606 31.60990837 + 1.018939705 29.84870529 31.59763904 + 1.022656446 29.81320381 31.58539761 + 1.026373187 29.84122086 31.57318403 + 1.030089929 29.91783714 31.56099827 + 1.03380667 29.97472 31.54884028 + 1.037523411 29.9859581 31.53671004 + 1.041240153 29.95180893 31.5246075 + 1.044956894 29.94264412 31.51253263 + 1.048673635 29.93062782 31.50048538 + 1.052390377 29.88797569 31.48846573 + 1.056107118 29.84059334 31.47647362 + 1.059823859 29.86276627 31.46450903 + 1.063540601 29.95361328 31.45257192 + 1.067257342 29.94370461 31.44066224 + 1.070974083 29.93107224 31.42877997 + 1.074690825 29.93413353 31.41692505 + 1.078407566 29.99234009 31.40509747 + 1.082124307 30.01148033 31.39329717 + 1.085841049 29.97960854 31.38152412 + 1.08955779 29.93756485 31.36977828 + 1.093274531 29.89497757 31.35805962 + 1.096991273 29.89048767 31.34636808 + 1.100708014 29.9413929 31.33470365 + 1.104424756 29.97698975 31.32306628 + 1.108141497 29.96536636 31.31145594 + 1.111858238 29.91774368 31.29987257 + 1.11557498 29.88575172 31.28831616 + 1.119291721 29.8777504 31.27678665 + 1.123008462 29.9842453 31.26528402 + 1.126725204 29.99280739 31.25380821 + 1.130441945 29.98198318 31.24235921 + 1.134158686 29.89496803 31.23093696 + 1.137875428 29.90429688 31.21954143 + 1.141592169 29.9726696 31.20817258 + 1.14530891 30.04151535 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b/tests/data/topas/native/golden/lab6_spf__snapped_results.csv @@ -0,0 +1,227 @@ +parameter,value,esd +r_wp,20.8794423998, +r_exp,12.2269680323, +gof,1.70765494313, +number_independent_parameters,150, +bkg_bkg0__,-38.6445772382,367.249050152 +bkg_bkg1__,-108.925873989,606.893169929 +bkg_bkg2__,-53.7793733477,383.436292788 +bkg_bkg3__,-16.3009962713,182.880696714 +bkg_bkg4__,-1.26826365643,60.705821146 +bkg_bkg5__,-0.124609320979,11.2738821691 +spf1_xo,2.29398744574,0.000208805735564 +spf1_I,50.8194139467,0.845845453459 +spf1_gauss_fwhm,9.765625e-007,0.0168368030347 +spf1_lor_fwhm,0.00272029255863,0.000743679951583 +spf2_xo,3.24458010789,0.000153849794401 +spf2_I,90.2095212744,1.07424706656 +spf2_gauss_fwhm,9.765625e-007,0.0111595077712 +spf2_lor_fwhm,0.0024051778402,0.000455990795661 +spf3_xo,3.97417330455,0.000240347024572 +spf3_I,39.8600805233,0.763632839219 +spf3_gauss_fwhm,0.00537704893731,0.00347373175534 +spf3_lor_fwhm,0.00210164663991,0.000835160002803 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+spf9_lor_fwhm,0.00664276061634,0.00189020580797 +spf10_xo,7.61546288187,0.000499966179325 +spf10_I,15.2362350291,0.665058277662 +spf10_gauss_fwhm,9.765625e-007,0.0663816751567 +spf10_lor_fwhm,0.0079929412681,0.00318049981221 +spf11_xo,7.9546932014,0.0149414924324 +spf11_I,9.79793393398,5.81989958882 +spf11_gauss_fwhm,9.765625e-007,31.1217188875 +spf11_lor_fwhm,0.31922723366,0.29261526244 +spf12_xo,8.28049871074,0.00106910521367 +spf12_I,9.61938423557,0.729198111912 +spf12_gauss_fwhm,9.765625e-007,0.200127095019 +spf12_lor_fwhm,0.0259710671383,0.00758368406651 +spf13_xo,8.59390031965,0.00054645613641 +spf13_I,19.3568371225,0.768780391441 +spf13_gauss_fwhm,9.765625e-007,0.0840674937053 +spf13_lor_fwhm,0.0163663038044,0.00339748834688 +spf14_xo,9.1844991381,0.028196314615 +spf14_I,33.6052033598,38.8733465363 +spf14_gauss_fwhm,9.765625e-007,95.5417097569 +spf14_lor_fwhm,0.66813418345,0.651821099753 +spf15_xo,9.47281531056,0.000553085341273 +spf15_I,15.4007901422,0.774520626654 +spf15_gauss_fwhm,9.765625e-007,0.0845750537656 +spf15_lor_fwhm,0.0110226005515,0.0039813658299 +spf16_xo,9.74811813108,0.000781739410401 +spf16_I,14.0840989609,0.994132287545 +spf16_gauss_fwhm,9.765625e-007,0.162354689753 +spf16_lor_fwhm,0.024909095339,0.00663798492503 +spf17_xo,10.0136669633,0.00408082608283 +spf17_I,13.0533681569,4.0002668945 +spf17_gauss_fwhm,9.765625e-007,3.3870481835 +spf17_lor_fwhm,0.15007128943,0.0615431982574 +spf18_xo,10.2779425229,0.00233232071443 +spf18_I,10.1279791446,2.48345711089 +spf18_gauss_fwhm,9.765625e-007,1.06790396999 +spf18_lor_fwhm,0.0755487496287,0.0319297859271 +spf19_xo,10.531000499,0.000680661858984 +spf19_I,12.7916992243,0.968517812794 +spf19_gauss_fwhm,9.765625e-007,0.123195632049 +spf19_lor_fwhm,0.0137882277256,0.00599492658768 +spf20_xo,10.7841244795,0.0148639077516 +spf20_I,21.5848347815,53.4955602564 +spf20_gauss_fwhm,9.765625e-007,65.5250973034 +spf20_lor_fwhm,0.389954227978,0.819059563882 +spf21_xo,11.2831846268,2.3155200419 +spf21_I,68.9062814089,766.21675789 +spf21_gauss_fwhm,1.47750557848,0.633682714218 +spf21_lor_fwhm,0.201695385152,7.79143682259 +spf22_xo,11.4843278498,0.0182057023149 +spf22_I,10.5979447098,20.9873093951 +spf22_gauss_fwhm,9.765625e-007,21.8174526013 +spf22_lor_fwhm,0.233098428494,0.411912961352 +spf23_xo,11.7232323505,0.000774963334477 +spf23_I,10.4390577463,1.47299573448 +spf23_gauss_fwhm,0.0203443491341,0.0106851910128 +spf23_lor_fwhm,0.00677340434279,0.0108895429367 +spf24_xo,11.9669395585,0.0791747417356 +spf24_I,45.4732514577,211.932837088 +spf24_gauss_fwhm,9.765625e-007,130.276583807 +spf24_lor_fwhm,0.554745728991,1.55655243131 +spf25_xo,12.3797727413,0.0118927236303 +spf25_I,19.0469893064,49.1969499213 +spf25_gauss_fwhm,9.765625e-007,15.9668061339 +spf25_lor_fwhm,0.202828004679,0.405143448167 +spf26_xo,12.6501989547,0.0331335727813 +spf26_I,32.7632996941,110.095000737 +spf26_gauss_fwhm,9.765625e-007,66.3900132174 +spf26_lor_fwhm,0.367359363189,0.980975404546 +spf27_xo,13.0136319594,0.036874390506 +spf27_I,47.5527831733,205.237449753 +spf27_gauss_fwhm,9.765625e-007,77.0983540531 +spf27_lor_fwhm,0.401829037949,1.21640480243 +spf28_xo,13.2178305951,0.00191807182437 +spf28_I,11.2464912244,5.75697453044 +spf28_gauss_fwhm,9.765625e-007,0.687790508236 +spf28_lor_fwhm,0.0517763996112,0.0364139696241 +spf29_xo,13.412700377,0.00409626831337 +spf29_I,22.5940695553,41.8937648985 +spf29_gauss_fwhm,9.765625e-007,5.2345901989 +spf29_lor_fwhm,0.12976163464,0.205097746379 +spf30_xo,13.6087404073,0.00420652723806 +spf30_I,16.4199691276,27.7829224978 +spf30_gauss_fwhm,9.765625e-007,2.95856243232 +spf30_lor_fwhm,0.106230493517,0.143399859579 +spf31_xo,13.7978893042,0.0183909195792 +spf31_I,21.5114944973,66.5934046739 +spf31_gauss_fwhm,9.765625e-007,14.7594714415 +spf31_lor_fwhm,0.20092113395,0.39988607571 +spf32_xo,13.9965330687,0.0420446286153 +spf32_I,15.2368054533,115.199477837 +spf32_gauss_fwhm,9.765625e-007,64.3744333527 +spf32_lor_fwhm,0.255904805899,1.45271773817 +spf33_xo,14.2570850583,0.115443589986 +spf33_I,106.545475748,576.241260922 +spf33_gauss_fwhm,9.765625e-007,95.7660902479 +spf33_lor_fwhm,0.617406698626,1.42104705592 +spf34_xo,14.5475041825,1.75460848172 +spf34_I,218.888263853,5661.32590954 +spf34_gauss_fwhm,3.45283454452,0.119131301731 +spf34_lor_fwhm,0.04511324744,68.7008740947 +spf35_xo,14.7182278978,0.0187389522181 +spf35_I,18.008357007,92.1255084298 +spf35_gauss_fwhm,9.765625e-007,23.4442444794 +spf35_lor_fwhm,0.222038666054,0.653897842279 +spf36_xo,14.9252601915,0.587138926298 +spf36_I,146.999107566,1349.86359348 +spf36_gauss_fwhm,0.366389474512,0.0011024831391 +spf36_lor_fwhm,0.524864189951,2.60954351208 +spf1_fwhm,0.0285095707331,0.000450350165063 +spf1_integral_breadth,0.0330456316276,0.000811901814729 +spf2_fwhm,0.0284540038739,0.000274833582221 +spf2_integral_breadth,0.0328471789094,0.000496178986717 +spf3_fwhm,0.0289449239335,0.000864329851608 +spf3_integral_breadth,0.0332404296324,0.00117996310609 +spf4_fwhm,0.0298407817576,0.00148030919783 +spf4_integral_breadth,0.0343280227847,0.00204978627969 +spf5_fwhm,0.0294221587077,0.000794929847849 +spf5_integral_breadth,0.0340146220413,0.00108213658148 +spf6_fwhm,0.0299200780339,0.00132870337095 +spf6_integral_breadth,0.0347854493086,0.00183777147229 +spf7_fwhm,0.0336417664031,0.0022019266484 +spf7_integral_breadth,0.04174442803,0.00396521682871 +spf8_fwhm,0.0310172573657,0.000829468047949 +spf8_integral_breadth,0.0369196511329,0.00150318432735 +spf9_fwhm,0.0319062226701,0.00117027946192 +spf9_integral_breadth,0.0384585320979,0.00212300180618 +spf10_fwhm,0.0328449769737,0.00199583885873 +spf10_integral_breadth,0.0400878403072,0.00361326725742 +spf11_fwhm,0.324161824684,0.289482198485 +spf11_integral_breadth,0.507618815405,0.454401875057 +spf12_fwhm,0.0453577932834,0.0055745217371 +spf12_integral_breadth,0.062168829955,0.00971864851741 +spf13_fwhm,0.0386389473176,0.00232537095053 +spf13_integral_breadth,0.0502652805966,0.00413572053345 +spf14_fwhm,0.670696718663,0.64889427708 +spf14_integral_breadth,1.05067064141,1.01667412174 +spf15_fwhm,0.0353405393406,0.00258594815583 +spf15_integral_breadth,0.0441756319572,0.00464517534709 +spf16_fwhm,0.0450121989434,0.00482172966133 +spf16_integral_breadth,0.0612649911004,0.0084363473946 +spf17_fwhm,0.157931947764,0.0598134122838 +spf17_integral_breadth,0.245292608444,0.0951409489487 +spf18_fwhm,0.0873635793149,0.0288724453098 +spf18_integral_breadth,0.132121439138,0.0469741314799 +spf19_fwhm,0.0375186268703,0.00400291627045 +spf19_integral_breadth,0.0478183563143,0.00715122094243 +spf20_fwhm,0.394382501765,0.811640836863 +spf20_integral_breadth,0.617742233405,1.27255808477 +spf21_fwhm,1.58717371168,4.493001211 +spf21_integral_breadth,1.79348400414,8.37168589635 +spf22_fwhm,0.239428695915,0.405501968734 +spf22_integral_breadth,0.374237587293,0.639603232454 +spf23_fwhm,0.0399950604753,0.00910970074571 +spf23_integral_breadth,0.0471776195652,0.0137592405445 +spf24_fwhm,0.558028312329,1.54713130351 +spf24_integral_breadth,0.87416021439,2.42363474305 +spf25_fwhm,0.209772560381,0.397564544412 +spf25_integral_breadth,0.327344532106,0.628872955252 +spf26_fwhm,0.37214634038,0.971299914278 +spf26_integral_breadth,0.582850412215,1.52364984104 +spf27_fwhm,0.406319670948,1.20537888395 +spf27_integral_breadth,0.636439128494,1.88989492898 +spf28_fwhm,0.0673510027258,0.0306104324965 +spf28_integral_breadth,0.0986481188409,0.0512547803479 +spf29_fwhm,0.138802577749,0.196898524671 +spf29_integral_breadth,0.214489904279,0.314538278809 +spf30_fwhm,0.116450949855,0.13497938288 +spf30_integral_breadth,0.178669931547,0.216824426496 +spf31_fwhm,0.208076965132,0.392068110439 +spf31_integral_breadth,0.324564064002,0.62059249213 +spf32_fwhm,0.262160659458,1.43142432634 +spf32_integral_breadth,0.409956017191,2.25571236572 +spf33_fwhm,0.620459947268,1.41317576275 +spf33_integral_breadth,0.971961297919,2.21381063232 +spf34_fwhm,3.48044073746,37.8744854225 +spf34_integral_breadth,3.72739820189,74.6816819412 +spf35_fwhm,0.228923007686,0.642470065267 +spf35_integral_breadth,0.357467519457,1.01521073808 +spf36_fwhm,0.724158168209,2.05746724555 +spf36_integral_breadth,1.02817188463,3.5162252215 diff --git a/tests/data/topas/native/golden/ties_simulation__snapped.inp b/tests/data/topas/native/golden/ties_simulation__snapped.inp new file mode 100644 index 0000000..b761012 --- /dev/null +++ b/tests/data/topas/native/golden/ties_simulation__snapped.inp @@ -0,0 +1,86 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6) +iters 0 +chi2_convergence_criteria 0.001 + +' instrument peak type: TCHZ_Peak_Type +prm !inst_U 0.01037914 +prm !inst_V 0.0003329 +prm !inst_W 0.00063604 +prm !inst_Z 0 +prm !inst_X 1e-05 +prm !inst_Y 0.0028143 +prm !lp_monochromator_angle 90 + +xdd "ties_simulation__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg !bkg 10 5 1 + str + phase_name "hexA" + space_group "p63/mmc" + scale !p1_scale 1e-06 + a !p1_cell_a 3.2 b = Get(a); c !p1_cell_c 5.2 al 90 be 90 ga 120 + prm p1_volume = Get(cell_volume); : 0 + site A x = 1/3; y = 2/3; z 0.25 occ Zn !p1_a1_occ 1 u11 !p1_a1_u11 0.01 u22 = p1_a1_u11; u33 !p1_a1_u33 0.012 u12 = p1_a1_u11/2; u13 0 u23 0 + site B x !p1_a2_x 0.17 y = 2*p1_a2_x; z 0.25 occ Mg !p1_a2_occ 1 u11 !p1_a2_u11 0.008 u22 !p1_a2_u22 0.01 u33 !p1_a2_u33 0.009 u12 = p1_a2_u22/2; u13 0 u23 0 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + LP_Factor(, lp_monochromator_angle) + phase_out "ties_simulation__snapped_p1_peaks.txt" load out_record out_fmt out_eqn + { + " %.0f" = H; + " %.0f" = K; + " %.0f" = L; + " %.0f" = M; + " %.10g" = D_spacing; + " %.10g" = 2 Rad Th; + " %.10g" = I_no_scale_pks; + " %.10g" = I_after_scale_pks; + " %.10g" = Iobs_no_scale_pks; + " %.10g" = A01; + " %.10g" = B01; + " %.10g" = A11; + " %.10g\n" = B11; + } + str + phase_name "tetA" + space_group "p4/mbm" + scale !p2_scale 1e-06 + a !p2_cell_a 6 b = Get(a); c !p2_cell_c 3.1 al 90 be 90 ga 90 + prm p2_volume = Get(cell_volume); : 0 + site C x !p2_a1_x 0.18 y = p2_a1_x + 1/2; z 0 occ Fe !p2_a1_occ 1 beq !p2_a1_beq 0.4 + TCHZ_Peak_Type(, inst_U, , inst_V, , inst_W, , inst_Z, , inst_X, , inst_Y) + LP_Factor(, lp_monochromator_angle) + phase_out "ties_simulation__snapped_p2_peaks.txt" load out_record out_fmt out_eqn + { + " %.0f" = H; + " %.0f" = K; + " %.0f" = L; + " %.0f" = M; + " %.10g" = D_spacing; + " %.10g" = 2 Rad Th; + " %.10g" = I_no_scale_pks; + " %.10g" = I_after_scale_pks; + " %.10g" = Iobs_no_scale_pks; + " %.10g" = A01; + " %.10g" = B01; + " %.10g" = A11; + " %.10g\n" = B11; + } + +xdd_out "ties_simulation__snapped_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} + +out "ties_simulation__snapped_results.csv" + out_record out_fmt "parameter,value,esd\n" + out_record out_eqn = Get(r_wp); out_fmt "r_wp,%.12g,\n" + out_record out_eqn = Get(r_exp); out_fmt "r_exp,%.12g,\n" + out_record out_eqn = Get(gof); out_fmt "gof,%.12g,\n" + out_record out_eqn = Get(number_independent_parameters); out_fmt "number_independent_parameters,%.12g,\n" + out_record out_eqn = p1_volume; out_fmt "p1_volume,%.12g,\n" + out_record out_eqn = p2_volume; out_fmt "p2_volume,%.12g,\n" diff --git a/tests/data/topas/native/golden/ties_simulation__snapped_bkg.inp b/tests/data/topas/native/golden/ties_simulation__snapped_bkg.inp new file mode 100644 index 0000000..7e1a13c --- /dev/null +++ b/tests/data/topas/native/golden/ties_simulation__snapped_bkg.inp @@ -0,0 +1,17 @@ +' Generated by PowderLine from a topas.rietveld recipe (topas engine schema 1.0.0, TOPAS 6); background run: refined values fixed, no phases (A152) +iters 0 +chi2_convergence_criteria 0.001 + +xdd "ties_simulation__snapped.xye" xye_format + x_calculation_step 0.001 + start_X 1.000355998 + finish_X 14.99760389 + lam ymin_on_ymax 0.0001 la !lam_la 1 lo !lam_lo 0.1665 lh !lam_lh 0.0001 + bkg !bkg 10 5 1 + +xdd_out "ties_simulation__snapped_bkg_profile.txt" load out_record out_fmt out_eqn +{ + " %.10g" = X; + " %.10g" = Yobs; + " %.10g\n" = Ycalc; +} diff --git a/tests/data/topas/native/golden/ties_simulation__snapped_bkg_profile.txt b/tests/data/topas/native/golden/ties_simulation__snapped_bkg_profile.txt new file mode 100644 index 0000000..c5b04fd --- /dev/null +++ b/tests/data/topas/native/golden/ties_simulation__snapped_bkg_profile.txt @@ -0,0 +1,3767 @@ + 1.000355998 29.90070343 6 + 1.004072739 29.89478111 6.000531631 + 1.007789481 29.90509987 6.001064391 + 1.011506222 29.90040207 6.001598279 + 1.015222963 29.90369606 6.002133295 + 1.018939705 29.84870529 6.002669439 + 1.022656446 29.81320381 6.003206711 + 1.026373187 29.84122086 6.003745111 + 1.030089929 29.91783714 6.00428464 + 1.03380667 29.97472 6.004825296 + 1.037523411 29.9859581 6.005367081 + 1.041240153 29.95180893 6.005909994 + 1.044956894 29.94264412 6.006454035 + 1.048673635 29.93062782 6.006999204 + 1.052390377 29.88797569 6.007545501 + 1.056107118 29.84059334 6.008092926 + 1.059823859 29.86276627 6.00864148 + 1.063540601 29.95361328 6.009191161 + 1.067257342 29.94370461 6.009741971 + 1.070974083 29.93107224 6.010293909 + 1.074690825 29.93413353 6.010846975 + 1.078407566 29.99234009 6.011401169 + 1.082124307 30.01148033 6.011956491 + 1.085841049 29.97960854 6.012512942 + 1.08955779 29.93756485 6.01307052 + 1.093274531 29.89497757 6.013629227 + 1.096991273 29.89048767 6.014189062 + 1.100708014 29.9413929 6.014750025 + 1.104424756 29.97698975 6.015312116 + 1.108141497 29.96536636 6.015875335 + 1.111858238 29.91774368 6.016439682 + 1.11557498 29.88575172 6.017005158 + 1.119291721 29.8777504 6.017571761 + 1.123008462 29.9842453 6.018139493 + 1.126725204 29.99280739 6.018708353 + 1.130441945 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76.83345795 18.50571986 + 14.76344919 66.97625732 18.86804763 + 14.76716593 58.58082962 19.10696061 + 14.77088267 51.46177292 19.20440193 + 14.77459941 45.56597137 19.15728706 + 14.77831616 40.9668808 18.96968885 + 14.7820329 37.53813553 18.6495025 + 14.78574964 35.08296967 18.22979222 + 14.78946638 33.54799271 17.7633103 + 14.79318312 32.53702927 17.3048376 + 14.79689986 31.8251133 16.90276732 + 14.8006166 31.33104324 16.58939737 + 14.80433334 31.01004219 16.38224427 + 14.80805009 30.79114914 16.294907 + 14.81176683 30.66779518 16.3439984 + 14.81548357 30.67749405 16.56390261 + 14.81920031 30.71850777 17.01295703 + 14.82291705 30.58304977 17.76159455 + 14.82663379 30.34789658 18.86001502 + 14.83035053 30.26027489 20.31075143 + 14.83406728 30.30461693 22.03385101 + 14.83778402 30.30355644 23.83934939 + 14.84150076 30.27838898 25.47200424 + 14.8452175 30.2752533 26.66195737 + 14.84893424 30.31279182 27.2154586 + 14.85265098 30.3924408 27.13573984 + 14.85636772 30.48010254 26.5801941 + 14.86008446 30.558424 25.75667321 + 14.86380121 30.67884254 24.83493662 + 14.86751795 30.88945389 23.87941237 + 14.87123469 31.22912788 22.87185284 + 14.87495143 31.82236671 21.80126843 + 14.87866817 32.90060806 20.68516324 + 14.88238491 34.39177322 19.58696808 + 14.88610165 36.43125534 18.58976167 + 14.8898184 39.17288589 17.75466354 + 14.89353514 42.95650101 17.11274482 + 14.89725188 47.60083008 16.66382392 + 14.90096862 52.72960663 16.37398814 + 14.90468536 57.81061554 16.20139651 + 14.9084021 62.22370911 16.10670575 + 14.91211884 65.50088501 16.05833118 + 14.91583559 67.02524567 16.035188 + 14.91955233 66.89587402 16.0256277 + 14.92326907 65.00339508 16.02395423 + 14.92698581 61.71570587 16.0279734 + 14.93070255 57.40927505 16.03738424 + 14.93441929 52.84013367 16.05250181 + 14.93813603 48.56242371 16.07337463 + 14.94185277 44.78050613 16.09898575 + 14.94556952 41.52520752 16.12683883 + 14.94928626 38.70734787 16.153288 + 14.953003 36.35051346 16.17397673 + 14.95671974 34.42159653 16.18542704 + 14.96043648 32.89827347 16.18693538 + 14.96415322 31.79579163 16.18057203 + 14.96786996 31.13154602 16.17106824 + 14.97158671 30.72622681 16.16468438 + 14.97530345 30.40345383 16.16919111 + 14.97902019 30.12520409 16.19635871 + 14.98273693 29.96623802 16.26532603 + 14.98645367 29.94263077 16.40719821 + 14.99017041 29.92072868 16.66968142 + 14.99388715 29.84132004 17.11931842 + 14.99760389 29.80008698 17.82036075 diff --git a/tests/data/topas/native/golden/ties_simulation__snapped_results.csv b/tests/data/topas/native/golden/ties_simulation__snapped_results.csv new file mode 100644 index 0000000..a504c33 --- /dev/null +++ b/tests/data/topas/native/golden/ties_simulation__snapped_results.csv @@ -0,0 +1,7 @@ +parameter,value,esd +r_wp,179.536560886, +r_exp,12.4779238947, +gof,14.3883359444, +number_independent_parameters,0, +p1_volume,46.1141207007, +p2_volume,111.6, diff --git a/tests/test_topas_native_golden.py b/tests/test_topas_native_golden.py new file mode 100644 index 0000000..eb4a3b3 --- /dev/null +++ b/tests/test_topas_native_golden.py @@ -0,0 +1,124 @@ +"""Native ``topas.*`` fixtures against TOPAS 6 runs (re/05 goldens; A143, A149, A152). + +``tests/data/topas/native/golden/`` holds what TOPAS-64 Version 6 wrote for each +fixture in ``tests/data/topas/native/`` (devkit probe packs 3 and 5, base name +``__snapped``): the INP the writer produced, TOPAS's results CSV, +profile and reflection lists, and the background run (INP and profile). +Without TOPAS these tests check that the writer still emits exactly those INPs +and that the result built from TOPAS's files is right. +""" + +from __future__ import annotations + +import json +import shutil +from pathlib import Path + +import numpy as np +import pytest + +from powderline.gateways.topas import native_run, native_writer, schema +from powderline.gateways.topas.roundtrip import parse_results_csv + +NATIVE = Path(__file__).parent / "data" / "topas" / "native" +GOLDEN = NATIVE / "golden" +FIXTURES = ("drx33_rietveld", "lab6_corrections", "lab6_pv_full_axial", "lab6_rietveld", "lab6_spf", + "ties_simulation") +#: Warnings each TOPAS 6 run gives (beyond the recipe's own validation warnings). +RUN_WARNINGS = { + "drx33_rietveld": set(), + "lab6_corrections": set(), + "lab6_pv_full_axial": {"topas_parameter_at_limit"}, + "lab6_rietveld": {"topas_parameter_at_limit"}, + "lab6_spf": set(), + "ties_simulation": set(), +} + + +def _model(fixture): + return schema.validate_recipe(json.loads((NATIVE / f"{fixture}.json").read_text(encoding="utf-8"))) + + +def _base(fixture): + return f"{fixture}__snapped" + + +def _values(fixture): + _, values = parse_results_csv((GOLDEN / f"{_base(fixture)}_results.csv").read_text(encoding="utf-8")) + return values + + +@pytest.fixture(scope="module", params=FIXTURES) +def golden_result(request, tmp_path_factory): + fixture = request.param + out = tmp_path_factory.mktemp(fixture) + for f in GOLDEN.glob(f"{_base(fixture)}*"): + if not f.name.endswith(".inp"): + shutil.copy(f, out / f.name) + model = _model(fixture) + native = native_writer.render_native(model, _base(fixture)) + return fixture, model, native_run.build_result(model, native, out, [], elapsed=0.0) + + +@pytest.mark.parametrize("fixture", FIXTURES) +def test_writer_emits_the_inp_topas_ran(fixture): + model = _model(fixture) + assert native_writer.render_native(model, _base(fixture)).inp_text == \ + (GOLDEN / f"{_base(fixture)}.inp").read_text(encoding="utf-8") + + +@pytest.mark.parametrize("fixture", FIXTURES) +def test_background_run_inp_is_the_one_topas_ran(fixture): + """A152: the background INP from the golden refined values is the one TOPAS 6 ran (pack 5).""" + values = {name: v for name, (v, _) in _values(fixture).items()} + assert native_writer.render_background(_model(fixture), _base(fixture), values).inp_text == \ + (GOLDEN / f"{_base(fixture)}_bkg.inp").read_text(encoding="utf-8") + + +def test_core_rwp_equals_topas_rwp(golden_result): + """A149: with the fit limits on data points TOPAS fits exactly the window core scores.""" + fixture, model, r = golden_result + d = r["engine_details"] + assert r["rwp"] == pytest.approx(d["rwp"], rel=1e-6) + assert d["n_points"] == 3767 + assert d["parameters_varied"] == d["parameters_requested"] + + +def test_background_column_is_topas_background_run(golden_result): + """A152: y_bkg is the background run's Ycalc; TOPAS's Ycalc never falls below it.""" + fixture, model, r = golden_result + bkg = np.loadtxt(GOLDEN / f"{_base(fixture)}_bkg_profile.txt") + profile = r["fit_profile"] + np.testing.assert_array_equal(profile["two_theta"].to_numpy(), bkg[:, 0]) + np.testing.assert_array_equal(profile["y_bkg"].to_numpy(), bkg[:, 2]) + assert (profile["y_calc"] - profile["y_bkg"] > -1e-6).all() + + +def test_run_warnings(golden_result): + fixture, model, r = golden_result + assert {w["code"] for w in r["warnings"]} == RUN_WARNINGS[fixture] + + +def test_refined_values_are_topas_values(golden_result): + """Every refined parameter row carries TOPAS's value (recipe units: beq / 8 pi^2).""" + fixture, model, r = golden_result + values = _values(fixture) + native = native_writer.render_native(model, _base(fixture)) + rows = r["refined_parameters"].set_index("parameter_name") + for name, info in native.params.items(): + if info.refined: + assert rows.loc[name, "value"] == pytest.approx(values[name][0] / info.scale, rel=1e-12) + + +def test_drx33_cells(golden_result): + fixture, model, r = golden_result + if fixture != "drx33_rietveld": + pytest.skip("DRX_33 only") + cells = {name: df.set_index("parameter")["value"] for name, df in r["unit_cell_data"].items()} + values = _values(fixture) + (cubic, c1), (mono, c2) = cells.items() + assert c1["a"] == c1["b"] == c1["c"] == pytest.approx(values["p1_cell_a"][0], rel=1e-12) + for axis in ("a", "b", "c"): + assert c2[axis] == pytest.approx(values[f"p2_cell_{axis}"][0], rel=1e-12) + assert c2["beta"] == pytest.approx(values["p2_cell_beta"][0], rel=1e-12) + assert c1["volume"] == pytest.approx(values["p1_volume"][0], rel=1e-12) From ff175793db41604524d86dc4a0597e691ea55a47 Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 14:57:57 -0400 Subject: [PATCH 11/16] re/05: SCHEMA_HISTORY topas 1.0.0 entry; fit window on data points (gsasii, core) Assisted-by: claude-code:claude-opus-5-5 --- docs/SCHEMA_HISTORY.md | 67 ++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 64 insertions(+), 3 deletions(-) diff --git a/docs/SCHEMA_HISTORY.md b/docs/SCHEMA_HISTORY.md index 7667bf1..9864314 100644 --- a/docs/SCHEMA_HISTORY.md +++ b/docs/SCHEMA_HISTORY.md @@ -42,7 +42,7 @@ engine schemas adopt it in re/04–06. `value` is always a number and `refine_flag` a JSON boolean; neither is ever `null`. - **Data and ranges**: `xrd_data` (2θ in degrees, weights 1/σ², validated as in - 0.26.0); `fit_range` `[min, max]`, with `max > min`, inside the data's 2θ range. + 0.26.0); `fit_range` `[min, max]`, with `max > min`, inside the data's 2θ range, holding at least one point with a positive weight (re/05). - **Background**: Chebyshev (`num_coefficients`, `coefficients`, `refine_flag`). Coefficient semantics are documented per engine. - **Units** are fixed per field in the schema, never written in a recipe. @@ -238,6 +238,10 @@ core `==1.0.0`. A 0.26.0 `GSASII_*` recipe is converted with refined; U..Z may not). GSAS-II silently ignores a refine flag on the side not in use, so such a flag is an error. - **Simulation** (`refinement_cycles` 1): every refine flag must be false. +- **Fit window** (re/05): GSAS-II gets the first and last data points inside + `fit_range` as its limits, so it fits exactly min ≤ 2θ ≤ max, the points + every engine fits (with a limit between data points GSAS-II would also fit + the next point above the maximum). - **At run time**, after phase setup: an atom GSAS-II reads with the wrong multiplicity (some 2-fold sites in R32, R-3m, R-3c), or whose site it cannot name while a coordinate or Uaniso is refined, is an error naming an @@ -254,9 +258,66 @@ core `==1.0.0`. A 0.26.0 `GSASII_*` recipe is converted with ## topas engine schema -### 1.0.0 — introduced in PowderLine 0.2.0 +### 1.0.0 — introduced in PowderLine 0.2.0 (in development) -Entries added by re/05 (`topas.rietveld`, `topas.spf`). +Defined in `src/powderline/gateways/topas/schema.py` (engine-free), on core +1.0.0. Accepted versions are declared: engine schema `==1.0.0`, requiring core +`==1.0.0`. Native recipes state TOPAS's own keywords, macro parameters and +units: the numbers in the recipe are the numbers in the INP. There is no +converter from 0.26.0 recipes (the 0.26.0 `GSASII_*` → TOPAS path is +unchanged). + +- **Workflows**: `topas.rietveld` (`phases`) and `topas.spf` (`single_peaks`). +- **TOPAS version**: required `engine_version`, the TOPAS major version the + recipe is written for; 1.0.0 supports `"6"` only (declared, + `supported_engine_versions == "==6"`). A run needs the installed version + declared (`topas_version` or `.powderline_config.yaml` `topas.version`) and + equal to it; `tc.exe` carries no version PowderLine could read. +- **No defaults**: a block left out means the feature is not modelled; every + value PowderLine would otherwise choose is a required field. +- **Parameters**: `[value, refine_flag, min, max]`. A stated bound replaces + TOPAS's default limit on that side; `null` keeps TOPAS's default (keyword + limits of the TOPAS Technical Reference, TOPAS.INC macro limits). A refined + start outside a default limit on a `null` side is an error (TOPAS would move + it silently). +- **Instrument**: `radiation` (one `lam` line: `ymin_on_ymax`, `la`, `lo` in Å, + `lh` required, `lg` only with `lh`); `geometry` (`Rp`, `Rs` in mm, required + exactly where an axial model reads them); `corrections` keyed by macro + (`Zero_Error`, `LP_Factor` or `LP_Factor_Synchrotron`, `Simple_Axial_Model` + or `Full_Axial_Model`, `capillary` with a `parallel` or `divergent` beam); + `broadening` `{peak_type, parameters}` with `TCHZ_Peak_Type`, `PV_Peak_Type` + or `PVII_Peak_Type` (TOPAS's TCHZ U..Z are not GSAS-II's). Geometry + corrections act on every peak, background and SPF peaks included; + Lorentz-polarisation sits in each phase (Bragg peaks only); the peak type in + each phase and each SPF peak. +- **Background**: `chebyshev` (TOPAS's basis over the fitted points), + `One_on_X`, and `peaks` (`xo`, `I`, a `pv`/`spv`/`spvii` shape). +- **Phase block**: core's `space_group`, `unit_cell`, `atoms`, plus `scale` + (> 0) and `peak_broadening` (`size_broadening` `CS_L`/`CS_G` in nm, + `strain_broadening` `Strain_L`/`Strain_G`; these are not interpretable + sizes or strains: LVol-IB and e0 are reported as TOPAS computes them). `Uiso` + is written as `beq = 8π²·Uiso` (with a warning), `Uaniso` as `u11..u23`. + Symmetry ties become one TOPAS parameter per tie group with exact equations. +- **Space groups**: the canonical name in TOPAS spelling; 541 settings + accepted, 23 refused (20 TOPAS cannot name, 3 it reads as another setting). +- **Single peak fitting**: each peak is the instrument peak type convolved + with its own `gauss_fwhm` / `lor_fwhm` (≥ 0). +- **Refinement controls** (required): `iters` (0 = simulation, every refine + flag false), `chi2_convergence_criteria`, `x_calculation_step`. +- **Fit window**: TOPAS gets the first and last data points inside + `fit_range` as its limits, so it fits exactly min ≤ 2θ ≤ max (the same + points every engine fits); a window with no weighted point is an error. +- **Results**: `rwp`, `r_exp`, `gof`, `chi2_red` from PowderLine's uniform fit + statistics over the stated window (equal to TOPAS's own); TOPAS's values, + `parameters_requested` and `parameters_varied` under `engine_details`. The + background column comes from a second, background-only TOPAS run at the + refined values (TOPAS 6 cannot output the background of the fit). Warnings: + `topas_adp_converted`, `topas_parameter_at_limit` (naming the stated bound + or TOPAS's default), `topas_parameters_not_varied`, + `topas_phase_contributes_nothing` (informative: a phase absent from the + sample legitimately contributes nothing), `topas_background_not_calculated`. + Success is judged from fresh output files (TOPAS 6's exit code says nothing); + a non-finite value in them is a divergence error. ## easydiffraction engine schema From 1a35898ed6d1015ab794abf52c4423877e1d9b2d Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 16:12:49 -0400 Subject: [PATCH 12/16] re/05: read TOPAS's output strictly; any non-finite number is a divergence (A130, A154) The native runner read the results CSV with the 0.26.0 round-trip parser, which drops a row whose value is not finite, so a NaN refined value gave a success with the parameter missing; a NaN in a reflection list passed; MSVC spellings in the profile (1.#QNAN, -1.#IND, -nan(ind)) raised a raw ValueError. native_run now reads the results CSV, the profile and the reflection lists itself: a non-finite value (Python or MSVC spelling) raises "the refinement diverged"; a non-finite ESD stays empty (undetermined ESDs of degenerate parameters are normal); an unreadable token is an EngineExecutionError. The 0.26.0 parser is unchanged (A146). re/05 PR review S1. Assisted-by: claude-code:claude-opus-5-5 --- src/powderline/gateways/topas/native_run.py | 73 +++++++++++++++++---- tests/test_topas_native_golden.py | 56 ++++++++++++++++ 2 files changed, 118 insertions(+), 11 deletions(-) diff --git a/src/powderline/gateways/topas/native_run.py b/src/powderline/gateways/topas/native_run.py index 2d31ffe..e2298d3 100644 --- a/src/powderline/gateways/topas/native_run.py +++ b/src/powderline/gateways/topas/native_run.py @@ -18,13 +18,17 @@ against the fixed limits the writer recorded (A147 Q-L4); - a non-finite term silently zeroes a phase (C23): a phase whose calculated intensities are all zero gets an informative warning, never an error - (A147 Q-Z1). + (A147 Q-Z1); +- any non-finite number TOPAS writes (Python or MSVC spelling: ``nan``, + ``1.#QNAN``, ``-nan(ind)``) is a divergence (A130, A154). The files are read + strictly here; the 0.26.0 round-trip parser stays as it is (A146). """ from __future__ import annotations import csv import math +import re import subprocess import time import uuid @@ -44,7 +48,7 @@ render_background, render_native, ) -from powderline.gateways.topas.roundtrip import PEAK_LIST_COLUMNS, parse_peak_list, parse_results_csv +from powderline.gateways.topas.roundtrip import PEAK_LIST_COLUMNS, parse_peak_list from powderline.gateways.topas.runner import discover_tc_exe from powderline.gateways.topas.schema import TopasRietveldRecipe from powderline.schema_core import collect_warnings, parameters_requested @@ -57,6 +61,10 @@ SPF_REPORT = "single_peaks_report.csv" #: A final value within this relative distance of a fixed limit is a limit hit (A147 Q-L4). LIMIT_HIT_RTOL = 1e-6 +#: Rows of the results CSV that are TOPAS's own fit statistics. +FIT_STATS = ("r_wp", "r_exp", "gof") +#: Non-finite numbers as Python or MSVC print them: ``nan``, ``-inf``, ``1.#QNAN``, ``-1.#IND``, ``-nan(ind)``. +_NON_FINITE = re.compile(r"[+-]?(?:nan(?:\(\w*\))?|inf(?:inity)?|1\.#(?:qnan|snan|ind|inf)\d*)", re.IGNORECASE) def default_base_name(output_dir) -> str: @@ -133,8 +141,8 @@ def _run_background(model, native: NativeInput, out: Path, tc: Path, runner) -> (out / f"{bkg_base}{PROFILE_SUFFIX}").unlink(missing_ok=True) if not has_background(model): return - _, values = parse_results_csv((out / native.results_file).read_text(encoding="utf-8")) - if any(v is None for v, _ in values.values()): + stats, values = _read_results(out / native.results_file) + if not all(math.isfinite(v) for v in [*stats.values(), *(v for v, _ in values.values())]): return bkg = render_background(model, base, {name: v for name, (v, _) in values.items()}) (out / f"{bkg_base}.inp").write_text(bkg.inp_text, encoding="utf-8", newline="\n") @@ -144,13 +152,55 @@ def _run_background(model, native: NativeInput, out: Path, tc: Path, runner) -> # --- reading TOPAS's files -------------------------------------------------------------- +def _topas_float(token: str, where: str) -> float: + """A number TOPAS wrote; a non-finite one (any spelling) is NaN, anything else unreadable an error.""" + try: + return float(token) + except ValueError: + if _NON_FINITE.fullmatch(token): + return math.nan + raise EngineExecutionError(f"TOPAS wrote {token!r} in {where}, which is not a number") from None + + +def _read_results(path: Path) -> tuple[dict, dict]: + """``parameter,value,esd`` rows: (TOPAS's fit statistics, {name: (value, esd)}). + + Strict (A130, A154): every row is kept, a non-finite value as NaN, so the + caller sees the divergence. A non-finite ESD is ``None`` (TOPAS cannot + determine the ESD of a degenerate parameter; not a divergence). + """ + fit, values = {}, {} + for raw in path.read_text(encoding="utf-8").splitlines(): + line = raw.strip() + if not line or line.startswith("parameter,"): + continue + parts = [p.strip() for p in line.split(",")] + value = _topas_float(parts[1] if len(parts) > 1 else "", path.name) + esd = _topas_float(parts[2], path.name) if len(parts) > 2 and parts[2] else None + if esd is not None and not math.isfinite(esd): + esd = None + if parts[0] in FIT_STATS: + fit[parts[0]] = value + else: + values[parts[0]] = (value, esd) + return fit, values + + def _read_profile(path: Path) -> np.ndarray: - rows = [[float(tok) for tok in line.split()] for line in path.read_text(encoding="utf-8").splitlines() - if line.strip()] + rows = [[_topas_float(tok, path.name) for tok in line.split()] + for line in path.read_text(encoding="utf-8").splitlines() if line.strip()] arr = np.array(rows, dtype=float).reshape(-1, 3) return arr +def _read_peak_list(path: Path, phase: str) -> list[dict]: + """A phase's reflection list; a non-finite number in it is a divergence (A130, A154).""" + text = path.read_text(encoding="utf-8") + if not all(math.isfinite(_topas_float(tok, path.name)) for tok in text.split()): + raise _diverged(f"a value in {path.name}") + return parse_peak_list(text, phase) + + def _nearest(grid: np.ndarray, x: np.ndarray) -> np.ndarray: """Index of the grid point nearest each x (grid strictly increasing).""" hi = np.clip(np.searchsorted(grid, x), 1, len(grid) - 1) @@ -165,10 +215,11 @@ def _diverged(what: str) -> EngineExecutionError: def build_result(model, native: NativeInput, out: Path, validated_warnings: list, *, elapsed: float) -> dict: """The result dict from the files TOPAS wrote (tested without TOPAS from recorded files).""" p = model.payload - stats, values = parse_results_csv((out / native.results_file).read_text(encoding="utf-8")) - for name, (v, e) in values.items(): - if v is None: - raise _diverged(f"{name} in {native.results_file}") + stats, values = _read_results(out / native.results_file) + bad = [name for name, v in stats.items() if not math.isfinite(v)] + bad += [name for name, (v, _) in values.items() if not math.isfinite(v)] + if bad: + raise _diverged(f"{', '.join(bad)} in {native.results_file}") profile = _read_profile(out / native.profile_file) if not np.isfinite(profile).all(): raise _diverged(f"the calculated pattern in {native.profile_file}") @@ -207,7 +258,7 @@ def build_result(model, native: NativeInput, out: Path, validated_warnings: list if isinstance(model, TopasRietveldRecipe): for i, name in enumerate(p.phases, start=1): unit_cells[name] = _cell_rows(model, i, name, values) - peak_lists[name] = parse_peak_list((out / native.phase_files[name]).read_text(encoding="utf-8"), name) + peak_lists[name] = _read_peak_list(out / native.phase_files[name], name) if not any(r["I_after_scale_pks"] != 0 for r in peak_lists[name]): warnings.append(StructuredWarning( code="topas_phase_contributes_nothing", diff --git a/tests/test_topas_native_golden.py b/tests/test_topas_native_golden.py index eb4a3b3..072cf85 100644 --- a/tests/test_topas_native_golden.py +++ b/tests/test_topas_native_golden.py @@ -122,3 +122,59 @@ def test_drx33_cells(golden_result): assert c2[axis] == pytest.approx(values[f"p2_cell_{axis}"][0], rel=1e-12) assert c2["beta"] == pytest.approx(values["p2_cell_beta"][0], rel=1e-12) assert c1["volume"] == pytest.approx(values["p1_volume"][0], rel=1e-12) + + +# --- A130 / A154: any non-finite number TOPAS writes is a divergence (re/05 PR review S1) --------------- + +def _golden_copy(tmp_path, fixture="lab6_rietveld"): + for f in GOLDEN.glob(f"{_base(fixture)}*"): + if not f.name.endswith(".inp"): + shutil.copy(f, tmp_path / f.name) + model = _model(fixture) + return model, native_writer.render_native(model, _base(fixture)) + + +def _replace_token(path, line_no, column, token): + lines = path.read_text(encoding="utf-8").splitlines() + sep = "," if path.suffix == ".csv" else None + parts = lines[line_no].split(sep) + parts[column] = token + lines[line_no] = ("," if sep else " ").join(parts) + path.write_text("\n".join(lines) + "\n", encoding="utf-8") + + +def _row(path, name): + return next(i for i, ln in enumerate(path.read_text(encoding="utf-8").splitlines()) if ln.startswith(name + ",")) + + +@pytest.mark.parametrize("token", ["nan", "-inf", "1.#QNAN", "-1.#IND", "1.#INF", "-nan(ind)"]) +@pytest.mark.parametrize("where", ["value", "statistic", "profile", "peaks"]) +def test_non_finite_topas_output_is_a_divergence(tmp_path, token, where): + """Python and MSVC spellings alike, in the results CSV, the profile and a reflection list.""" + model, native = _golden_copy(tmp_path) + base = _base("lab6_rietveld") + if where in ("value", "statistic"): + f = tmp_path / f"{base}_results.csv" + _replace_token(f, _row(f, "p1_scale" if where == "value" else "r_wp"), 1, token) + elif where == "profile": + _replace_token(tmp_path / f"{base}_profile.txt", 100, 2, token) + else: + _replace_token(tmp_path / f"{base}_p1_peaks.txt", 0, 7, token) + with pytest.raises(native_run.EngineExecutionError, match="diverged"): + native_run.build_result(model, native, tmp_path, [], elapsed=0.0) + + +def test_non_finite_esd_is_not_a_divergence(tmp_path): + """TOPAS cannot give the ESD of a degenerate parameter: the ESD is empty, the run stands.""" + model, native = _golden_copy(tmp_path) + f = tmp_path / f"{_base('lab6_rietveld')}_results.csv" + _replace_token(f, _row(f, "p1_scale"), 2, "1.#QNAN") + rows = native_run.build_result(model, native, tmp_path, [], elapsed=0.0)["refined_parameters"] + assert np.isnan(rows.set_index("parameter_name").loc["p1_scale", "esd"]) + + +def test_unreadable_topas_number_is_an_engine_error(tmp_path): + model, native = _golden_copy(tmp_path) + _replace_token(tmp_path / f"{_base('lab6_rietveld')}_profile.txt", 5, 2, "1.23.4") + with pytest.raises(native_run.EngineExecutionError, match="not a number"): + native_run.build_result(model, native, tmp_path, [], elapsed=0.0) From e8b2bf20830e80322d9a52bb93326fe7340da4ea Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 16:13:08 -0400 Subject: [PATCH 13/16] re/05: TOPAS outputs are removed before the run, never judged by timestamps (A154) Success was judged by modification time (written within a second of the run's start). On a network share whose clock is behind the PC's a successful run read as failed; a clock ahead of it, or a failed re-run soon after a successful one, let an earlier run's files pass for this run's. The runner now removes the expected results, profile and reflection lists before it starts TOPAS and checks only that they exist (the background profile was already handled so). re/05 PR review S3. Assisted-by: claude-code:claude-opus-5-5 --- src/powderline/gateways/topas/native_run.py | 16 +++++++--------- tests/test_topas_native.py | 8 +++++--- 2 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/powderline/gateways/topas/native_run.py b/src/powderline/gateways/topas/native_run.py index e2298d3..5d7390a 100644 --- a/src/powderline/gateways/topas/native_run.py +++ b/src/powderline/gateways/topas/native_run.py @@ -7,7 +7,8 @@ TOPAS 6 facts this module is built on (devkit ``re05-topas6-compat.md``): - the exit code says nothing: 3221226324 on success too (C13), so success is - judged from **fresh expected output files** (written during this run); + judged from the **expected output files**, removed before the run so that + only this run's can exist (never by timestamps, A154); - TOPAS's messages go to the console window only (C14), so everything reported comes from those files; - ``Get(bkg)`` is 0 (C17) and ``phase_out_X`` is TOPAS 7 only (C34): the @@ -89,10 +90,6 @@ def run_tc(tc: Path, inp: Path, runner=subprocess.run) -> None: runner([str(tc), str(inp)], cwd=str(tc.parent), capture_output=True) -def _fresh(path: Path, started: float) -> bool: - return path.is_file() and path.stat().st_mtime >= started - 1.0 - - def run_native(model, output_dir, *, base_name: str | None = None, topas_dir=None, topas_version=None, engine_version_check=None, runner=subprocess.run, warnings_from=None) -> dict: """Generate, run and read back one native recipe; return the standard result dict. @@ -116,13 +113,14 @@ def run_native(model, output_dir, *, base_name: str | None = None, topas_dir=Non ".powderline_config.yaml topas.dir to run TOPAS)") if engine_version_check is not None: engine_version_check(tc) - run_started = time.time() + expected = (native.results_file, native.profile_file, *native.phase_files.values()) + for f in expected: # a file left by an earlier run must never pass for this run's (A154) + (out / f).unlink(missing_ok=True) run_tc(tc, out / f"{base}.inp", runner=runner) - missing = [f for f in (native.results_file, native.profile_file, *native.phase_files.values()) - if not _fresh(out / f, run_started)] + missing = [f for f in expected if not (out / f).is_file()] if missing: raise EngineExecutionError( - f"TOPAS stopped without writing its results ({', '.join(missing)} missing or not updated in {out}). " + f"TOPAS stopped without writing its results ({', '.join(missing)} missing in {out}). " "TOPAS reports the reason only in its console window; run the INP in a terminal to see it. The " f"expanded input is in {tc.parent / 'tc.log'}.") _run_background(model, native, out, tc, runner) diff --git a/tests/test_topas_native.py b/tests/test_topas_native.py index 3307b9d..ab5c936 100644 --- a/tests/test_topas_native.py +++ b/tests/test_topas_native.py @@ -526,15 +526,17 @@ def no_output_runner(cmd, cwd, capture_output=True): native_run.run_native(model, tmp_path, runner=no_output_runner) -def test_runner_stale_output_error(tmp_path, monkeypatch): - """Stale output (older than the run) -> EngineExecutionError.""" +@pytest.mark.parametrize("age", [-7200, 7200]) +def test_runner_stale_output_error(tmp_path, monkeypatch, age): + """Files left by an earlier run never pass for this run's, whatever their timestamps (A154): + they are removed before TOPAS runs (a share's clock may be ahead of or behind the PC's).""" recipe = _rietveld() model = schema.validate_recipe(recipe) # Pre-create old files native = native_run.write_input(model, tmp_path, "test") base = "test" - old_time = os.path.getmtime(tmp_path / f"{base}.inp") - 7200 + old_time = os.path.getmtime(tmp_path / f"{base}.inp") + age for f in [f"{base}_results.csv", f"{base}_profile.txt", f"{base}_p1_peaks.txt"]: (tmp_path / f).write_text("old", encoding="utf-8") os.utime(tmp_path / f, (old_time, old_time)) From 06cb9a4383cf8a2f11296176694bcf8769ed56a2 Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 16:13:56 -0400 Subject: [PATCH 14/16] re/05: PR review nits (limit messages, CS ceiling, SPF window test) - topas_parameter_at_limit gives the limit in recipe units (a Uiso stopped at beq 20 reads "max limit 0.253303 (..., TOPAS value 20)", not 20). - A start-outside-limit message prints the limit to 6 digits only when that value is itself allowed, else exactly (the Uiso maximum printed as 0.253303 failed when written back). - The writer records the fixed part of a Min/Max limit in either argument, so CS's ceiling 10000 nm is a known limit for limit-hit warnings. - test_spf_runs_with_standard_statistics asserts core Rwp = GSAS-II's Rwp (A149/R17 also governs gsasii.spf). re/05 PR review N1, N2, N3, N7. Assisted-by: claude-code:claude-opus-5-5 --- src/powderline/gateways/topas/native_run.py | 5 ++-- .../gateways/topas/native_writer.py | 25 +++++++++++++------ src/powderline/gateways/topas/schema.py | 11 ++++++-- tests/test_gsasii_native_run.py | 1 + tests/test_topas_native_golden.py | 24 ++++++++++++++++++ tests/test_topas_schema.py | 9 +++++++ 6 files changed, 64 insertions(+), 11 deletions(-) diff --git a/src/powderline/gateways/topas/native_run.py b/src/powderline/gateways/topas/native_run.py index 5d7390a..80d375d 100644 --- a/src/powderline/gateways/topas/native_run.py +++ b/src/powderline/gateways/topas/native_run.py @@ -371,10 +371,11 @@ def _limit_hits(native: NativeInput, values: dict) -> list: tol = LIMIT_HIT_RTOL * abs(lim) if lim != 0 else 1e-12 if abs(v - lim) <= tol: whose = "the recipe's stated bound" if source == "stated" else "TOPAS's default limit" + topas = f", TOPAS value {lim:g}" if info.scale != 1.0 else "" # e.g. Uiso written as beq found.append(StructuredWarning( code="topas_parameter_at_limit", - message=(f"{info.descriptive} ended at its {side} limit {lim:g} ({whose}): the refinement " - "may have been stopped by the limit"), + message=(f"{info.descriptive} ended at its {side} limit {lim / info.scale:g} ({whose}{topas}): " + "the refinement may have been stopped by the limit"), field_path=info.path)) return found diff --git a/src/powderline/gateways/topas/native_writer.py b/src/powderline/gateways/topas/native_writer.py index 9329383..86d9788 100644 --- a/src/powderline/gateways/topas/native_writer.py +++ b/src/powderline/gateways/topas/native_writer.py @@ -618,16 +618,27 @@ def _number(expr: Optional[str]) -> Optional[float]: except ValueError: if "Val" in expr: text = expr.strip("= ;") - for fn in ("Max", "Min"): # Max(-1, Val-.1) -> -1 is the fixed part - if text.startswith(fn + "("): - head = text[len(fn) + 1:].split(",")[0].strip() - try: - return float(head) - except ValueError: - return None + for fn in ("Max", "Min"): # Max(-1, Val-.1) -> -1, Min(Val 2 + .3, 10000) -> 10000: the fixed part + if text.startswith(fn + "(") and text.endswith(")"): + for arg in _top_level_args(text[len(fn) + 1:-1]): + try: + return float(arg) + except ValueError: + continue return None +def _top_level_args(text: str) -> list[str]: + """Split ``a, f(b, c)`` at the commas outside parentheses.""" + args, depth, start = [], 0, 0 + for i, ch in enumerate(text): + depth += (ch == "(") - (ch == ")") + if ch == "," and depth == 0: + args.append(text[start:i].strip()) + start = i + 1 + return args + [text[start:].strip()] + + def render_xye(xrd) -> tuple[str, int]: """``.xye`` text: 2theta, I, sigma = 1/sqrt(w); zero-weight points dropped (they carry no information).""" lines, dropped = [], 0 diff --git a/src/powderline/gateways/topas/schema.py b/src/powderline/gateways/topas/schema.py index b62355c..298aa89 100644 --- a/src/powderline/gateways/topas/schema.py +++ b/src/powderline/gateways/topas/schema.py @@ -127,6 +127,13 @@ def _omit_none(data: dict, model: CoreModel, names: tuple[str, ...]) -> dict: # --- TOPAS's fixed default limits (A138; TR Table 3.1, TOPAS.INC; EB-58) ------ +def _limit_text(limit: float, side: str) -> str: + """A limit as the message prints it: 6 significant digits when that value is itself allowed, else exact.""" + text = f"{limit:.6g}" + outside = float(text) < limit if side == "min" else float(text) > limit + return repr(float(limit)) if outside else text + + def limit_problems(p: Optional[P], lo: Optional[float], hi: Optional[float], loc: tuple, what: str) -> list[InitErrorDetails]: """A refined start outside TOPAS's fixed default limit, on a side the recipe leaves ``null`` (A138 rule 1). @@ -143,13 +150,13 @@ def limit_problems(p: Optional[P], lo: Optional[float], hi: Optional[float], loc "topas_default_limit", "{what} is refined from {value}, below TOPAS's default minimum {limit}: TOPAS would move it to the " "limit without saying so; start at or above {limit}, or state min to replace TOPAS's limit (A138)", - loc, p.model_dump(), what=what, value=p.value, limit=f"{lo:.6g}")) + loc, p.model_dump(), what=what, value=p.value, limit=_limit_text(lo, "min"))) if hi is not None and p.max is None and p.value > hi: problems.append(_error( "topas_default_limit", "{what} is refined from {value}, above TOPAS's default maximum {limit}: TOPAS would move it to the " "limit without saying so; start at or below {limit}, or state max to replace TOPAS's limit (A138)", - loc, p.model_dump(), what=what, value=p.value, limit=f"{hi:.6g}")) + loc, p.model_dump(), what=what, value=p.value, limit=_limit_text(hi, "max"))) return problems diff --git a/tests/test_gsasii_native_run.py b/tests/test_gsasii_native_run.py index 3d6588a..41fe5b9 100644 --- a/tests/test_gsasii_native_run.py +++ b/tests/test_gsasii_native_run.py @@ -159,6 +159,7 @@ def test_spf_runs_with_standard_statistics(tmp_path): assert r["engine_details"]["parameters_varied"] > 0 and isinstance(r["r_exp"], float) assert not r["spf_peaks"].empty assert isinstance(r["engine_details"]["gof"], float) # DoPeakFit's own reduced chi^2 (EB-52; ledger R16) + assert r["rwp"] == pytest.approx(r["engine_details"]["rwp"], rel=1e-9) # A149/R17: SPF fits the stated window too assert r["simulation_mode"] is False diff --git a/tests/test_topas_native_golden.py b/tests/test_topas_native_golden.py index 072cf85..6c117ed 100644 --- a/tests/test_topas_native_golden.py +++ b/tests/test_topas_native_golden.py @@ -178,3 +178,27 @@ def test_unreadable_topas_number_is_an_engine_error(tmp_path): _replace_token(tmp_path / f"{_base('lab6_rietveld')}_profile.txt", 5, 2, "1.23.4") with pytest.raises(native_run.EngineExecutionError, match="not a number"): native_run.build_result(model, native, tmp_path, [], elapsed=0.0) + + +def test_limit_hit_message_in_recipe_units(tmp_path): + """A refined Uiso stopped at TOPAS's beq maximum 20 is reported as Uiso 20/8 pi^2 (re/05 PR review N2).""" + recipe = json.loads((NATIVE / "lab6_rietveld.json").read_text(encoding="utf-8")) + recipe["payload"]["phases"]["LaB6"]["atoms"]["La"]["Uiso"][1] = True + model = schema.validate_recipe(recipe) + for f in GOLDEN.glob(f"{_base('lab6_rietveld')}*"): + if not f.name.endswith(".inp"): + shutil.copy(f, tmp_path / f.name) + with open(tmp_path / f"{_base('lab6_rietveld')}_results.csv", "a", encoding="utf-8") as fh: + fh.write("p1_a1_beq,20,0.1\n") + r = native_run.build_result(model, native_writer.render_native(model, _base("lab6_rietveld")), tmp_path, [], + elapsed=0.0) + (hit,) = [w for w in r["warnings"] if w["field_path"] == "payload.phases.LaB6.atoms.La.Uiso"] + assert "max limit 0.253303 (TOPAS's default limit, TOPAS value 20)" in hit["message"] + + +def test_cs_ceiling_is_a_recorded_limit(): + """TOPAS.INC's CS maximum Min(Val 2 + .3, 10000) has the fixed part 10000 (re/05 PR review N7).""" + native = native_writer.render_native(_model("lab6_corrections"), "x") + assert native.params["p1_cs_l"].limits == (0.3, 10000.0) + assert native.params["inst_U"].limits == (-1.0, 2.0) + assert native.params["ze_th2_offset"].limits == (None, None) # data-step expressions: no fixed part diff --git a/tests/test_topas_schema.py b/tests/test_topas_schema.py index 6f05e5b..6ad1b63 100644 --- a/tests/test_topas_schema.py +++ b/tests/test_topas_schema.py @@ -424,3 +424,12 @@ def test_recipe_dump_is_valid_json_round_trip(): text = json.dumps(m.model_dump(mode="json")) assert validate_recipe(json.loads(text)) == m assert copy.deepcopy(m) == m + + +def test_limit_message_prints_an_allowed_value(): + """The message's limit, written back, validates (re/05 PR review N1): Uiso max 20/8 pi^2.""" + from powderline.gateways.topas.schema import _limit_text + hi = 20 / (8 * 3.141592653589793 ** 2) + assert float(_limit_text(hi, "max")) <= hi and float(_limit_text(-10 / (8 * 3.141592653589793 ** 2), "min")) >= \ + -10 / (8 * 3.141592653589793 ** 2) + assert _limit_text(2.0, "max") == "2" and _limit_text(1e-4, "min") == "0.0001" From b5342c81c152abd110b1901fe093261f015a7d8c Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 16:15:10 -0400 Subject: [PATCH 15/16] re/05: open fit-range ends are the first/last weighted data points (A154; ledger R17 note) fit_limits_on_data left an open end (and a recipe without fit_range) as None. GSAS-II then kept its default limit, the first/last data point even when its weight is 0, counted those points in Nobs and mapped its Chebyshev basis over them, while the TOPAS .xye has no zero-weight points, so TOPAS mapped from the first weighted point: one recipe, two background bases. An open end now becomes the first or last weighted data point, so every engine gets explicit limits on the same points. Unchanged wherever the data's edge points are weighted (every committed example and golden). GSAS-II: the R17 line in run_refinement is unchanged; the values it receives change as above (ledger R17 annotation, signed by the maintainer with the review answers). TOPAS: start_X/finish_X are always written. re/05 PR review S2. Assisted-by: claude-code:claude-opus-5-5 --- .../gateways/topas/native_writer.py | 7 ++--- src/powderline/schema_core.py | 30 +++++++++++-------- tests/test_gsasii_native_run.py | 12 ++++++++ tests/test_schema_core.py | 13 ++++++-- tests/test_topas_native.py | 17 +++++++++++ 5 files changed, 59 insertions(+), 20 deletions(-) diff --git a/src/powderline/gateways/topas/native_writer.py b/src/powderline/gateways/topas/native_writer.py index 86d9788..a2e7d2d 100644 --- a/src/powderline/gateways/topas/native_writer.py +++ b/src/powderline/gateways/topas/native_writer.py @@ -230,11 +230,8 @@ def render(self) -> NativeInput: self._instrument_prms() self.lines.append(f'xdd "{self.data_base}.xye" xye_format') self.lines.append(f" x_calculation_step {fmt(c.x_calculation_step)}") - start, finish = fit_limits_on_data(p.fit_range, p.xrd_data) # on data points (A149, EB-59) - if start is not None: - self.lines.append(f" start_X {fmt(start)}") - if finish is not None: - self.lines.append(f" finish_X {fmt(finish)}") + start, finish = fit_limits_on_data(p.fit_range, p.xrd_data) # on weighted data points (A149, A154, EB-59) + self.lines += [f" start_X {fmt(start)}", f" finish_X {fmt(finish)}"] self._geometry_and_corrections() self._emission() self._background() diff --git a/src/powderline/schema_core.py b/src/powderline/schema_core.py index 7ed6ce8..3cab703 100644 --- a/src/powderline/schema_core.py +++ b/src/powderline/schema_core.py @@ -554,24 +554,28 @@ def check_fit_range_within_data(fit_range: Optional[FitRange], xrd_data: XRDData fit_limits_on_data(fit_range, xrd_data) # the window holds a weighted point -def fit_limits_on_data(fit_range: Optional[FitRange], xrd_data: XRDData) -> tuple[Optional[float], Optional[float]]: - """The limits a gateway hands its engine: each stated end moved onto a data point (A149). +def fit_limits_on_data(fit_range: Optional[FitRange], xrd_data: XRDData) -> tuple[float, float]: + """The limits a gateway hands its engine: the window's first and last weighted data points (A149, A154). A stated ``min`` becomes the first weighted point with 2theta >= min, a - stated ``max`` the last weighted point with 2theta <= max; an open end stays - ``None``. With its limits on data points every engine fits exactly the - points min <= 2theta <= max that core scores (A131): GSAS-II's slice ends one - point past a limit between points (EB-54), TOPAS takes the point nearest each - limit (EB-59). Raises ``ValueError`` when no weighted point lies in the window. + stated ``max`` the last weighted point with 2theta <= max; an open end (or + no ``fit_range``) becomes the first or last weighted point of the data, so + zero-weight points at the data's edges never stretch an engine's window. + With its limits on these points every engine fits exactly the points + min <= 2theta <= max that core scores (A131), and maps its Chebyshev basis + over the same first and last points: GSAS-II's slice ends one point past a + limit between points (EB-54) and starts at the first data point, weighted + or not, when no limit is set; TOPAS takes the point nearest each limit + (EB-59) of an ``.xye`` without zero-weight points. Raises ``ValueError`` + when no weighted point lies in the window. """ - if fit_range is None or (fit_range.min is None and fit_range.max is None): - return None, None + lo = None if fit_range is None else fit_range.min + hi = None if fit_range is None else fit_range.max inside = [t for t, w in zip(xrd_data.tth, xrd_data.Itth_weights) - if w > 0 and (fit_range.min is None or t >= fit_range.min) - and (fit_range.max is None or t <= fit_range.max)] + if w > 0 and (lo is None or t >= lo) and (hi is None or t <= hi)] if not inside: - raise ValueError(f"fit_range [{fit_range.min}, {fit_range.max}] holds no data point with a positive weight") - return (None if fit_range.min is None else inside[0]), (None if fit_range.max is None else inside[-1]) + raise ValueError(f"fit_range [{lo}, {hi}] holds no data point with a positive weight") + return inside[0], inside[-1] # --- background ------------------------------------------------------------- diff --git a/tests/test_gsasii_native_run.py b/tests/test_gsasii_native_run.py index 41fe5b9..4cad907 100644 --- a/tests/test_gsasii_native_run.py +++ b/tests/test_gsasii_native_run.py @@ -70,6 +70,18 @@ def test_gsasii_fits_exactly_the_stated_window(lab6_result): assert d["n_obs"] == len(inside) == 3767 assert lab6_result["rwp"] == pytest.approx(d["rwp"], rel=1e-9) +def test_gsasii_open_ends_skip_zero_weight_edges(tmp_path): + """A154: without fit_range GSAS-II gets the first/last weighted points as limits, so zero-weight edge points + are outside its slice (it would count them in Nobs and map its Chebyshev over them).""" + recipe = _lab6() + recipe["payload"].pop("fit_range") + w = recipe["payload"]["xrd_data"]["Itth_weights"] + for i in list(range(20)) + list(range(len(w) - 20, len(w))): + w[i] = 0.0 + r = powderline.run(recipe, tmp_path, execution_mode="subprocess") + assert r["success"], r.get("error") + assert r["engine_details"]["n_obs"] == sum(1 for v in w if v > 0) == len(w) - 40 + def test_warnings_carried_with_full_paths(lab6_result): codes = {w["code"]: w for w in lab6_result["warnings"]} assert lab6_result["warnings"][0]["field_path"] == "payload.phases.LaB6.peak_broadening.size_broadening" diff --git a/tests/test_schema_core.py b/tests/test_schema_core.py index 6fab669..9353e97 100644 --- a/tests/test_schema_core.py +++ b/tests/test_schema_core.py @@ -2548,8 +2548,17 @@ def test_fit_limits_on_data_snap_to_weighted_points_inside(): xrd = XRDData(tth=[1.0, 1.5, 2.0, 2.5, 3.0, 3.5], Itth=[1.0] * 6, Itth_weights=[1, 0, 1, 1, 0, 1]) assert fit_limits_on_data(FitRange.model_validate([1.2, 3.2]), xrd) == (2.0, 2.5) # zero-weight 1.5, 3.0 skipped assert fit_limits_on_data(FitRange.model_validate([2.0, 3.5]), xrd) == (2.0, 3.5) # ends on points stay - assert fit_limits_on_data(FitRange.model_validate([None, 3.2]), xrd) == (None, 2.5) # open end stays open - assert fit_limits_on_data(None, xrd) == (None, None) + assert fit_limits_on_data(FitRange.model_validate([None, 3.2]), xrd) == (1.0, 2.5) # open end: the data's first + assert fit_limits_on_data(None, xrd) == (1.0, 3.5) + + +def test_fit_limits_on_data_open_ends_skip_zero_weight_edges(): + """A154: an open end is the first/last weighted point, so zero-weight edge points never widen an engine's window.""" + from powderline.schema_core import FitRange, XRDData, fit_limits_on_data + xrd = XRDData(tth=[1.0, 1.5, 2.0, 2.5, 3.0, 3.5], Itth=[1.0] * 6, Itth_weights=[0, 0, 1, 1, 1, 0]) + assert fit_limits_on_data(None, xrd) == (2.0, 3.0) + assert fit_limits_on_data(FitRange.model_validate([None, None]), xrd) == (2.0, 3.0) + assert fit_limits_on_data(FitRange.model_validate([1.2, None]), xrd) == (2.0, 3.0) def test_fit_range_without_a_weighted_point_rejected(): diff --git a/tests/test_topas_native.py b/tests/test_topas_native.py index ab5c936..a154e38 100644 --- a/tests/test_topas_native.py +++ b/tests/test_topas_native.py @@ -918,3 +918,20 @@ def test_render_background_spf_has_no_peaks(): recipe = json.loads((Path(__file__).parent / "data" / "topas" / "native" / "lab6_spf.json").read_text()) text = native_writer.render_background(schema.validate_recipe(recipe), "s", {}).inp_text assert "xo_Is" not in text and "spf1_" not in text and "bkg !bkg" in text + + +def test_writer_open_ends_are_the_weighted_data_limits(): + """A154: without fit_range the INP still states start_X/finish_X, the first/last weighted points (zero-weight + edge points are not in the .xye), so TOPAS's Chebyshev basis spans the same points as GSAS-II's.""" + from powderline.gateways.topas.conversions import fmt + + recipe = _rietveld() + recipe["payload"].pop("fit_range", None) + w = recipe["payload"]["xrd_data"]["Itth_weights"] + for i in (0, 1, len(w) - 1): + w[i] = 0.0 + tth = recipe["payload"]["xrd_data"]["tth"] + model = schema.validate_recipe(recipe) + native = native_writer.render_native(model, "x") + assert f" start_X {fmt(tth[2])}\n finish_X {fmt(tth[-2])}\n" in native.inp_text + assert native.dropped_points == 3 From 240147ef8f21134716a40143b8ce6465a736330b Mon Sep 17 00:00:00 2001 From: acorrao <95718914+AdamCorrao@users.noreply.github.com> Date: Fri, 9 Oct 2026 16:15:48 -0400 Subject: [PATCH 16/16] re/05: SCHEMA_HISTORY and docstrings after the PR review (A154, A155) - Fit window (gsasii, topas): the first/last weighted points; open ends the data's first/last weighted point. - topas: divergence = any non-finite number TOPAS writes; outputs removed before the run; INP numbers to 10 significant digits. - topas: why la, lo, lh, lg and the capillary diameter must be > 0; fixed peak-type terms are not checked (a negative width stops TOPAS 6 for convolutions, C24; unverified for the peak types): documented only. - Writer: the kept del / omitted val_on_continue noted. re/05 PR review N5, N6, N8, Q2, Q6. Assisted-by: claude-code:claude-opus-5-5 --- docs/SCHEMA_HISTORY.md | 35 ++++++++++++------- .../gateways/topas/native_writer.py | 7 +++- src/powderline/gateways/topas/schema.py | 6 +++- 3 files changed, 34 insertions(+), 14 deletions(-) diff --git a/docs/SCHEMA_HISTORY.md b/docs/SCHEMA_HISTORY.md index 9864314..e8c489d 100644 --- a/docs/SCHEMA_HISTORY.md +++ b/docs/SCHEMA_HISTORY.md @@ -238,10 +238,12 @@ core `==1.0.0`. A 0.26.0 `GSASII_*` recipe is converted with refined; U..Z may not). GSAS-II silently ignores a refine flag on the side not in use, so such a flag is an error. - **Simulation** (`refinement_cycles` 1): every refine flag must be false. -- **Fit window** (re/05): GSAS-II gets the first and last data points inside - `fit_range` as its limits, so it fits exactly min ≤ 2θ ≤ max, the points - every engine fits (with a limit between data points GSAS-II would also fit - the next point above the maximum). +- **Fit window** (re/05): GSAS-II gets the first and last weighted data + points inside `fit_range` as its limits (an open end, or no `fit_range`: the + data's first or last weighted point), so it fits exactly min ≤ 2θ ≤ max, the + points every engine fits, and its Chebyshev basis spans the same points (with + a limit between data points GSAS-II would also fit the next point above the + maximum; with no limit it would start at a zero-weight edge point). - **At run time**, after phase setup: an atom GSAS-II reads with the wrong multiplicity (some 2-fold sites in R32, R-3m, R-3c), or whose site it cannot name while a coordinate or Uaniso is refined, is an error naming an @@ -281,12 +283,17 @@ unchanged). start outside a default limit on a `null` side is an error (TOPAS would move it silently). - **Instrument**: `radiation` (one `lam` line: `ymin_on_ymax`, `la`, `lo` in Å, - `lh` required, `lg` only with `lh`); `geometry` (`Rp`, `Rs` in mm, required + `lh` required, `lg` only with `lh`; `la`, `lo`, `lh`, `lg` > 0, since a line + with no area, wavelength or width does not exist); `geometry` (`Rp`, `Rs` in mm, required exactly where an axial model reads them); `corrections` keyed by macro (`Zero_Error`, `LP_Factor` or `LP_Factor_Synchrotron`, `Simple_Axial_Model` - or `Full_Axial_Model`, `capillary` with a `parallel` or `divergent` beam); + or `Full_Axial_Model`, `capillary` with a `parallel` or `divergent` beam and + a diameter > 0); `broadening` `{peak_type, parameters}` with `TCHZ_Peak_Type`, `PV_Peak_Type` - or `PVII_Peak_Type` (TOPAS's TCHZ U..Z are not GSAS-II's). Geometry + or `PVII_Peak_Type` (TOPAS's TCHZ U..Z are not GSAS-II's; a **fixed** + peak-type term is not checked, so fixed terms that make a width negative in + the window, e.g. TCHZ X < 0 with Y = 0, validate, while TOPAS 6 stops on a + negative FWHM: not yet verified for the peak types, documented only). Geometry corrections act on every peak, background and SPF peaks included; Lorentz-polarisation sits in each phase (Bragg peaks only); the peak type in each phase and each SPF peak. @@ -304,9 +311,11 @@ unchanged). with its own `gauss_fwhm` / `lor_fwhm` (≥ 0). - **Refinement controls** (required): `iters` (0 = simulation, every refine flag false), `chi2_convergence_criteria`, `x_calculation_step`. -- **Fit window**: TOPAS gets the first and last data points inside - `fit_range` as its limits, so it fits exactly min ≤ 2θ ≤ max (the same - points every engine fits); a window with no weighted point is an error. +- **Fit window**: TOPAS gets the first and last weighted data points inside + `fit_range` as its limits (open ends: the data's first or last weighted + point), so it fits exactly min ≤ 2θ ≤ max (the same points every engine + fits); a window with no weighted point is an error. Numbers are written to + the INP to 10 significant digits (`%.10g`), as in the `.xye`. - **Results**: `rwp`, `r_exp`, `gof`, `chi2_red` from PowderLine's uniform fit statistics over the stated window (equal to TOPAS's own); TOPAS's values, `parameters_requested` and `parameters_varied` under `engine_details`. The @@ -316,8 +325,10 @@ unchanged). or TOPAS's default), `topas_parameters_not_varied`, `topas_phase_contributes_nothing` (informative: a phase absent from the sample legitimately contributes nothing), `topas_background_not_calculated`. - Success is judged from fresh output files (TOPAS 6's exit code says nothing); - a non-finite value in them is a divergence error. + Success is judged from the output files the INP asks for, removed before + the run (TOPAS 6's exit code says nothing; timestamps are not used); any + non-finite number in them (`nan`, `1.#QNAN`, `-nan(ind)`, …) is a divergence + error, while an undetermined ESD is left empty. ## easydiffraction engine schema diff --git a/src/powderline/gateways/topas/native_writer.py b/src/powderline/gateways/topas/native_writer.py index a2e7d2d..3871fd0 100644 --- a/src/powderline/gateways/topas/native_writer.py +++ b/src/powderline/gateways/topas/native_writer.py @@ -19,7 +19,12 @@ ``Simple_Axial_Model``, CS/Strain) are declared as ``prm`` with explicit limits, stated or TOPAS.INC's own expression per side, and passed to the macro by name (``CV(c, v)`` takes ``v`` when ``c`` is blank), so their - limits are exactly the stated or the default ones. + limits are exactly the stated or the default ones. The macro's ``del`` + (derivative step) is kept even when a bound is stated, where TOPAS.INC's + 3-argument ``If_Prm_Eqn_Rpt`` would drop it, and ZE's ``val_on_continue`` + (used only with ``continue_after_convergence``) is not written. +- **Numbers** are written with ``%.10g`` (``fmt``): recipe values beyond 10 + significant digits are rounded in the INP, like the ``.xye``. - **Scope (A148):** geometry corrections at the xdd level (every peak); Lorentz-polarisation and the instrument peak type in each ``str``; the instrument peak type also in each SPF peak. diff --git a/src/powderline/gateways/topas/schema.py b/src/powderline/gateways/topas/schema.py index 298aa89..f70fa37 100644 --- a/src/powderline/gateways/topas/schema.py +++ b/src/powderline/gateways/topas/schema.py @@ -24,7 +24,11 @@ every side the recipe leaves ``null``, since TOPAS moves it silently otherwise (A138; C20); - widths are positive (a negative FWHM stops TOPAS, C24); wavelength and - crystallite size are positive (A126); + crystallite size are positive (A126); ``la``, ``lh``, ``lg`` and the capillary + diameter are positive (a line with no area or width, or a capillary of no + diameter, does not exist: A111(a)). Fixed instrument peak-type terms are not + checked (a fixed TCHZ X < 0 can make the Lorentzian width negative; whether + TOPAS stops there is unverified; documented, A155); - peak positions lie inside the fit window (A126); - ``geometry`` holds exactly the radii the axial model reads (C26); - mutually exclusive corrections; ``LP_Factor_Synchrotron`` never refines