diff --git a/docs/SCHEMA_HISTORY.md b/docs/SCHEMA_HISTORY.md index 7667bf1..e8c489d 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 +238,12 @@ 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 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 @@ -254,9 +260,75 @@ 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`; `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 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; 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. +- **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 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 + 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 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/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/_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/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/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/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/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/gateways/topas/gateway.py b/src/powderline/gateways/topas/gateway.py new file mode 100644 index 0000000..bd7a387 --- /dev/null +++ b/src/powderline/gateways/topas/gateway.py @@ -0,0 +1,124 @@ +"""Engine-free factory for the TOPAS gateway (entry point ``powderline.gateways:topas``). + +- **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`` 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" +#: 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: 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, + **schema.DECLARATIONS} + + +def validate(recipe, *, verbose: bool = False): + """Validate a recipe (dict or model); return the validated model (A50, A59). + + 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) + render_topas(model.model_dump(), "topas") # validates translatability; may raise + return model + + +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.gateways.topas.runner import _read_topas_config + + 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 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: + check_engine_version(gateway=NAME, engine="TOPAS", installed=version, + spec=ENGINE_VERSION_SPEC, + allow_unsupported=allow_unsupported_engine_version) + 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) + + +def get_gateway() -> Gateway: + return Gateway(name=NAME, capabilities=capabilities, validate=validate, run=run) 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/gateways/topas/native_run.py b/src/powderline/gateways/topas/native_run.py new file mode 100644 index 0000000..80d375d --- /dev/null +++ b/src/powderline/gateways/topas/native_run.py @@ -0,0 +1,476 @@ +"""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 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 + 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 + intensities are all zero gets an informative warning, never an error + (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 +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 ( + PROFILE_SUFFIX, + NativeInput, + background_base, + has_background, + render_background, + render_native, +) +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 + +#: 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 +#: 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: + """``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 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) + 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 expected if not (out / f).is_file()] + if missing: + raise EngineExecutionError( + 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) + 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 + 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") + run_tc(tc, out / f"{bkg_base}.inp", runner=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 = [[_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) + 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)") + + +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 = _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}") + + # 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 = _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) + 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] = _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", + 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, 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] + 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" + 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 / info.scale:g} ({whose}{topas}): " + "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 (A152; C17, C34) --------------------------------------------------- + + +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. + + Returns ``(column, warning)``; without the background run's profile the + column is empty (NaN) and the warning says so. + """ + 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: + """``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..3871fd0 --- /dev/null +++ b/src/powderline/gateways/topas/native_writer.py @@ -0,0 +1,677 @@ +"""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. 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. +- **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. +- **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 + +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, fit_limits_on_data +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, 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}", + 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) + 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: + 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 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)}"] + 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 + 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})" + + ("; 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 and not background_run: + self.lines.append("do_errors") + self.lines += [f"chi2_convergence_criteria {fmt(c.chi2_convergence_criteria)}", ""] + 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 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() + if background_run: + self._profile_output() + else: + 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 + 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", + 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 _profile_output(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;', + "}", + ] + + def _outputs(self) -> None: + self._profile_output() + self.lines += [ + "", + 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 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}') + + +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, 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 + 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() + + +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/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/gateways/topas/schema.py b/src/powderline/gateways/topas/schema.py new file mode 100644 index 0000000..f70fa37 --- /dev/null +++ b/src/powderline/gateways/topas/schema.py @@ -0,0 +1,902 @@ +"""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); ``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 + 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_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). + + 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=_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=_limit_text(hi, "max"))) + 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/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/src/powderline/schema_core.py b/src/powderline/schema_core.py index fe2a4e0..3cab703 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 +551,31 @@ 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[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 (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. + """ + 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 (lo is None or t >= lo) and (hi is None or t <= hi)] + if not inside: + raise ValueError(f"fit_range [{lo}, {hi}] holds no data point with a positive weight") + return inside[0], inside[-1] # --- background ------------------------------------------------------------- @@ -1406,3 +1432,47 @@ 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 diff --git a/src/powderline/topas/gateway.py b/src/powderline/topas/gateway.py deleted file mode 100644 index b782426..0000000 --- a/src/powderline/topas/gateway.py +++ /dev/null @@ -1,76 +0,0 @@ -"""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.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 -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. -""" - -from __future__ import annotations - -from powderline.registry import Gateway, check_engine_version -from powderline.schema import RecipeModel - -NAME = "topas" -#: Supported TOPAS versions (A41/A44). -ENGINE_VERSION_SPEC = ">=7,<8" -#: Workflows served (0.26.0 schema names until re/05 introduces ``topas.*``). -WORKFLOWS = ("GSASII_Rietveld", "GSASII_SPF") - - -def capabilities() -> dict: - return {"name": NAME, "workflows": WORKFLOWS, "engine_version_spec": ENGINE_VERSION_SPEC} - - -def validate(recipe, *, verbose: bool = False): - """Validate a recipe (dict or ``RecipeModel``); return the ``RecipeModel`` (A50, A59). - - ``verbose`` is part of the uniform gateway contract; this gateway prints - nothing extra today. - """ - from powderline.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 - return model - - -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 - - return _read_topas_config().get("version") - - -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. - - ``allow_unsupported_engine_version`` is the test-only bypass of the engine - version check (A53); the check is skipped for ``validate_only``. - """ - if not validate_only: - version = configured_engine_version(topas_version) - if version is not None: - 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 - - return run_topas_recipe(recipe, output_dir, verbose=verbose, validate_only=validate_only, - topas_dir=topas_dir, topas_version=topas_version) - - -def get_gateway() -> Gateway: - return Gateway(name=NAME, capabilities=capabilities, validate=validate, run=run) diff --git a/tests/data/topas/native/README.md b/tests/data/topas/native/README.md new file mode 100644 index 0000000..ab2146d --- /dev/null +++ b/tests/data/topas/native/README.md @@ -0,0 +1,51 @@ +# 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: 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) | +| `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`. + +## 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/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, + 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"Uiso": [ + 0.0, + false, + null, + null + ] + } + }, + "scale": [ + 1.6876462e-07, + true, + null, + null + ], + "peak_broadening": { + "strain_broadening": { + "model": "isotropic", + "Strain_L": [ + 0.274995, + true, + null, + null + ], + "Strain_G": [ + 0.039553, + true, + null, + null + ] + } + } + } + }, + "refinement_controls": { + "iters": 1000, + "chi2_convergence_criteria": 0.001, + "x_calculation_step": 0.001 + } + } +} 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 + 1.07840757 63.93765767 65.53079371 + 1.08212431 63.97933578 65.57697066 + 1.08584105 64.0121371 65.62298334 + 1.08955779 64.04858907 65.66883207 + 1.09327453 64.04461034 65.71451717 + 1.09699127 64.03385671 65.76003896 + 1.10070801 64.03424581 65.80539775 + 1.10442476 64.03913752 65.85059398 + 1.1081415 64.0990181 65.89562773 + 1.11185824 64.12874603 65.94049943 + 1.11557498 64.13412221 65.98520939 + 1.11929172 64.10309982 66.02975793 + 1.12300846 64.18815231 66.07414537 + 1.1267252 64.26810964 66.11837201 + 1.13044194 64.35029348 66.16243818 + 1.13415869 64.39711761 66.20634429 + 1.13787543 64.46289317 66.25009044 + 1.14159217 64.44569397 66.29367705 + 1.14530891 64.46475983 66.33710443 + 1.14902565 64.47161611 66.3803729 + 1.15274239 64.50258636 66.42348276 + 1.15645913 64.50706228 66.46643433 + 1.16017588 64.50879161 66.50922804 + 1.16389262 64.5250473 66.55186395 + 1.16760936 64.5687561 66.59434251 + 1.1713261 64.59714508 66.63666401 + 1.17504284 64.65987651 66.67882877 + 1.17875958 64.68499247 66.7208371 + 1.18247632 64.73624674 66.7626893 + 1.18619307 64.73062642 66.8043858 + 1.18990981 64.76161448 66.84592667 + 1.19362655 64.79802704 66.88731235 + 1.19734329 64.81764221 66.92854313 + 1.20106003 64.83407593 66.96961933 + 1.20477677 64.84784953 67.01054125 + 1.20849351 64.82965342 67.05130919 + 1.21221025 64.81783549 67.09192347 + 1.215927 64.84536743 67.13238449 + 1.21964374 64.90968831 67.17269235 + 1.22336048 64.94541168 67.21284746 + 1.22707722 64.95144145 67.25285012 + 1.23079396 65.0042394 67.29270063 + 1.2345107 65.03551229 67.33239931 + 1.23822744 65.06271108 67.37194645 + 1.24194419 65.07977041 67.41134246 + 1.24566093 65.15730031 67.45058744 + 1.24937767 65.26106008 67.48968179 + 1.25309441 65.32698568 67.52862582 + 1.25681115 65.35081736 67.56741982 + 1.26052789 65.37970479 67.6060641 + 1.26424463 65.40414683 67.64455896 + 1.26796137 65.41257477 67.6829047 + 1.27167812 65.39624278 67.72110172 + 1.27539486 65.39892069 67.75915012 + 1.2791116 65.44289398 67.7970503 + 1.28282834 65.48505656 67.83480255 + 1.28654508 65.50426483 67.87240719 + 1.29026182 65.51133728 67.9098645 + 1.29397856 65.54965719 67.94717479 + 1.29769531 65.59134165 67.98433846 + 1.30141205 65.60241445 68.02135559 + 1.30512879 65.62904867 68.05822659 + 1.30884553 65.65845744 68.09495176 + 1.31256227 65.73981222 68.13153139 + 1.31627901 65.80240885 68.16796578 + 1.31999575 65.85287984 68.20425522 + 1.32371249 65.88899231 68.24040001 + 1.32742924 65.95211029 68.27640054 + 1.33114598 66.00796 68.31225692 + 1.33486272 66.03830973 68.34796953 + 1.33857946 66.01788584 68.38353867 + 1.3422962 65.99540202 68.41896463 + 1.34601294 65.94015503 68.45424771 + 1.34972968 65.90464528 68.4893882 + 1.35344643 65.87381744 68.52438648 + 1.35716317 65.88477325 68.55924266 + 1.36087991 65.95730845 68.59395714 + 1.36459665 66.01907094 68.62853019 + 1.36831339 66.07516988 68.66296211 + 1.37203013 66.10054779 68.69725319 + 1.37574687 66.12384542 68.73140373 + 1.37946361 66.17130534 68.765414 + 1.38318036 66.26813507 68.79928441 + 1.3868971 66.35948435 68.83301504 + 1.39061384 66.38979594 68.86660629 + 1.39433058 66.38357798 68.90005843 + 1.39804732 66.3713913 68.93337177 + 1.40176406 66.36494954 68.96654659 + 1.4054808 66.38270315 68.99958317 + 1.40919755 66.40978495 69.0324819 + 1.41291429 66.44279989 69.06524288 + 1.41663103 66.45095062 69.09786649 + 1.42034777 66.47029114 69.13035302 + 1.42406451 66.47866567 69.16270275 + 1.42778125 66.51808675 69.19491597 + 1.43149799 66.57106018 69.22699296 + 1.43521474 66.63749186 69.2589341 + 1.43893148 66.67744191 69.29073949 + 1.44264822 66.71731822 69.32240952 + 1.44636496 66.77349854 69.35394446 + 1.4500817 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70.18322255 + 1.55415046 68.33078766 70.21096223 + 1.5578672 68.35701752 70.2385752 + 1.56158394 68.41638692 70.26606174 + 1.56530068 68.49450684 70.29342211 + 1.56901742 68.59051514 70.3206566 + 1.57273416 68.68532308 70.34776548 + 1.57645091 68.78370667 70.37474909 + 1.58016765 68.85803223 70.40160755 + 1.58388439 68.93941752 70.42834123 + 1.58760113 69.03809865 70.45495037 + 1.59131787 69.10172017 70.48143527 + 1.59503461 69.12530772 70.50779618 + 1.59875135 69.18938192 70.53403338 + 1.6024681 69.26266734 70.56014721 + 1.60618484 69.32870483 70.5861378 + 1.60990158 69.42036947 70.61200549 + 1.61361832 69.53001404 70.63775055 + 1.61733506 69.62256877 70.66337325 + 1.6210518 69.69811249 70.68887385 + 1.62476854 69.81504567 70.71425263 + 1.62848528 69.93238068 70.73950986 + 1.63220203 70.05450439 70.76464586 + 1.63591877 70.14863332 70.78966078 + 1.63963551 70.23792775 70.81455494 + 1.64335225 70.34806569 70.83932861 + 1.64706899 70.53187561 70.86398207 + 1.65078573 70.68775431 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77.00640615 78.67172598 + 14.4140755 76.96014913 78.41940352 + 14.41779225 76.87768046 78.17871075 + 14.42150899 76.79712931 77.9762429 + 14.42522573 76.76380157 77.82813814 + 14.42894247 76.74586995 77.73685945 + 14.43265921 76.73126221 77.68766476 + 14.43637595 76.70911916 77.65358299 + 14.44009269 76.66268921 77.60976532 + 14.44380943 76.62352244 77.54149755 + 14.44752618 76.58293152 77.44745272 + 14.45124292 76.52600606 77.33456582 + 14.45495966 76.46334839 77.20569723 + 14.4586764 76.42407481 77.05504053 + 14.46239314 76.44399007 76.86916075 + 14.46610988 76.47430166 76.63349731 + 14.46982662 76.4632899 76.33967543 + 14.47354337 76.4270757 75.98715202 + 14.47726011 76.36816661 75.58213311 + 14.48097685 76.2841212 75.13867081 + 14.48469359 76.16460927 74.67746848 + 14.48841033 75.98328654 74.22180549 + 14.49212707 75.77280172 73.79496235 + 14.49584381 75.58776093 73.41658655 + 14.49956055 75.39168294 73.09622753 + 14.5032773 75.19816589 72.83086213 + 14.50699404 75.04762268 72.61059748 + 14.51071078 74.92519124 72.41668738 + 14.51442752 74.80719757 72.22850887 + 14.51814426 74.65625509 72.03367214 + 14.521861 74.4898351 71.82550697 + 14.52557774 74.35398356 71.60476346 + 14.52929449 74.21260325 71.38037813 + 14.53301123 74.03688304 71.16694514 + 14.53672797 73.85016886 70.98234753 + 14.54044471 73.67001597 70.8469355 + 14.54416145 73.50798035 70.77676351 + 14.54787819 73.3618571 70.78074601 + 14.55159493 73.2531662 70.85858376 + 14.55531167 73.19980876 70.99931504 + 14.55902842 73.17134857 71.18216777 + 14.56274516 73.17115275 71.38039518 + 14.5664619 73.21690623 71.56775445 + 14.57017864 73.25498708 71.72952566 + 14.57389538 73.27170308 71.8702022 + 14.57761212 73.29236603 72.0148865 + 14.58132886 73.31555939 72.20160698 + 14.58504561 73.35313924 72.46734786 + 14.58876235 73.42908223 72.84386706 + 14.59247909 73.57436625 73.34862131 + 14.59619583 73.78495534 73.98366798 + 14.59991257 74.03184509 74.7363069 + 14.60362931 74.35158285 75.57385368 + 14.60734605 74.79516093 76.44686586 + 14.6110628 75.32506307 77.29207518 + 14.61477954 75.87335968 78.0464667 + 14.61849628 76.34824117 78.66595941 + 14.62221302 76.70468394 79.12566096 + 14.62592976 76.99542236 79.42868432 + 14.6296465 77.25009664 79.60194807 + 14.63336324 77.45652517 79.67873795 + 14.63707998 77.58217621 79.69787095 + 14.64079673 77.62439219 79.68591371 + 14.64451347 77.59472148 79.64731312 + 14.64823021 77.51093292 79.57615686 + 14.65194695 77.37031809 79.46434796 + 14.65566369 77.1976064 79.31214029 + 14.65938043 77.00971985 79.14429841 + 14.66309717 76.81718445 78.99559804 + 14.66681392 76.5895106 78.90002839 + 14.67053066 76.36094157 78.88249406 + 14.6742474 76.23624166 78.95297244 + 14.67796414 76.22119141 79.09660267 + 14.68168088 76.28980001 79.27336771 + 14.68539762 76.41815186 79.41990193 + 14.68911436 76.59213003 79.45803343 + 14.6928311 76.76030223 79.31706735 + 14.69654785 76.84141541 78.95448708 + 14.70026459 76.81229401 78.36283539 + 14.70398133 76.67276001 77.57977541 + 14.70769807 76.43264008 76.670212 + 14.71141481 76.06102498 75.70272671 + 14.71513155 75.56817627 74.73573652 + 14.71884829 75.03037008 73.80888585 + 14.72256504 74.51576996 72.93936762 + 14.72628178 73.9841512 72.13332115 + 14.72999852 73.46279907 71.39156465 + 14.73371526 73.04388428 70.71558782 + 14.737432 72.67857869 70.11019293 + 14.74114874 72.31479645 69.58423066 + 14.74486548 72.00582123 69.14340156 + 14.74858222 71.78036499 68.79230437 + 14.75229897 71.589475 68.53213219 + 14.75601571 71.40204366 68.36137975 + 14.75973245 71.25456238 68.27799281 + 14.76344919 71.16218821 68.27906769 + 14.76716593 71.09338888 68.36049036 + 14.77088267 71.08254751 68.51786845 + 14.77459941 71.14211528 68.7451446 + 14.77831616 71.24134064 69.03342134 + 14.7820329 71.35824331 69.37070722 + 14.78574964 71.48469289 69.73954492 + 14.78946638 71.64852905 70.11736055 + 14.79318312 71.85018921 70.47941614 + 14.79689986 72.04217529 70.80445292 + 14.8006166 72.1889801 71.08315432 + 14.80433334 72.32620494 71.32421309 + 14.80805009 72.46160634 71.55057756 + 14.81176683 72.54494476 71.79211934 + 14.81548357 72.58700307 72.07665635 + 14.81920031 72.61888885 72.42322204 + 14.82291705 72.66301219 72.84023105 + 14.82663379 72.72699738 73.33085635 + 14.83035053 72.83601634 73.89319102 + 14.83406728 73.02969615 74.52525781 + 14.83778402 73.27630107 75.22417603 + 14.84150076 73.57314046 75.9817409 + 14.8452175 73.91948954 76.77523645 + 14.84893424 74.25001272 77.56836218 + 14.85265098 74.55956014 78.31399206 + 14.85636772 74.94294993 78.96301502 + 14.86008446 75.33732859 79.4795814 + 14.86380121 75.62662252 79.84363193 + 14.86751795 75.85117086 80.05230186 + 14.87123469 76.04520671 80.11789446 + 14.87495143 76.18596395 80.05440772 + 14.87866817 76.2321345 79.87114183 + 14.88238491 76.20974223 79.58128022 + 14.88610165 76.13876597 79.19585222 + 14.8898184 76.0361201 78.72970626 + 14.89353514 75.92243958 78.20650982 + 14.89725188 75.79926554 77.64709593 + 14.90096862 75.59384918 77.07283819 + 14.90468536 75.34276326 76.50735307 + 14.9084021 75.11399587 75.97087122 + 14.91211884 74.85191091 75.48301591 + 14.91583559 74.50437673 75.0626125 + 14.91955233 74.1640803 74.7224839 + 14.92326907 73.94346364 74.47182081 + 14.92698581 73.79443105 74.31369366 + 14.93070255 73.64894867 74.24379184 + 14.93441929 73.5214564 74.25249033 + 14.93813603 73.43448893 74.33100023 + 14.94185277 73.39046224 74.47153323 + 14.94556952 73.38364665 74.66621268 + 14.94928626 73.40399933 74.90642127 + 14.953003 73.46148427 75.18004486 + 14.95671974 73.54481506 75.4737317 + 14.96043648 73.65672048 75.77870591 + 14.96415322 73.79542287 76.09675787 + 14.96786996 73.90843964 76.44138482 + 14.97158671 73.99864197 76.82994164 + 14.97530345 74.15798187 77.27899398 + 14.97902019 74.34755961 77.79991594 + 14.98273693 74.47305806 78.39504432 + 14.98645367 74.57373047 79.0606042 + 14.99017041 74.73014832 79.79077579 + 14.99388715 74.95578512 80.57235939 + 14.99760389 75.24112956 81.3870183 diff --git a/tests/data/topas/native/golden/drx33_rietveld__snapped_results.csv b/tests/data/topas/native/golden/drx33_rietveld__snapped_results.csv new file mode 100644 index 0000000..130cb96 --- /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 + 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35.9838028 36.67790706 + 14.70026459 38.78168869 36.67487267 + 14.70398133 43.20317459 36.67162872 + 14.70769807 49.37643051 36.66816794 + 14.71141481 58.08186722 36.66449276 + 14.71513155 69.21331787 36.66060067 + 14.71884829 82.47035217 36.65648616 + 14.72256504 96.80838776 36.6521485 + 14.72628178 110.384552 36.64758715 + 14.72999852 121.7212296 36.6428012 + 14.73371526 128.9046631 36.63778335 + 14.737432 131.4391327 36.63253753 + 14.74114874 128.7878571 36.62706237 + 14.74486548 121.668869 36.62135406 + 14.74858222 111.5773163 36.61541202 + 14.75229897 99.87501526 36.60923704 + 14.75601571 87.95967865 36.60283005 + 14.75973245 76.83345795 36.5961842 + 14.76344919 66.97625732 36.58930457 + 14.76716593 58.58082962 36.58219093 + 14.77088267 51.46177292 36.57484131 + 14.77459941 45.56597137 36.56725534 + 14.77831616 40.9668808 36.55943499 + 14.7820329 37.53813553 36.55138255 + 14.78574964 35.08296967 36.5430928 + 14.78946638 33.54799271 36.53457087 + 14.79318312 32.53702927 36.52581781 + 14.79689986 31.8251133 36.51683352 + 14.8006166 31.33104324 36.5076178 + 14.80433334 31.01004219 36.49817361 + 14.80805009 30.79114914 36.48850436 + 14.81176683 30.66779518 36.47860662 + 14.81548357 30.67749405 36.46848536 + 14.81920031 30.71850777 36.45814262 + 14.82291705 30.58304977 36.44758007 + 14.82663379 30.34789658 36.43679777 + 14.83035053 30.26027489 36.42579921 + 14.83406728 30.30461693 36.41458886 + 14.83778402 30.30355644 36.40316489 + 14.84150076 30.27838898 36.39153204 + 14.8452175 30.2752533 36.379693 + 14.84893424 30.31279182 36.36765103 + 14.85265098 30.3924408 36.35540635 + 14.85636772 30.48010254 36.34296284 + 14.86008446 30.558424 36.33032563 + 14.86380121 30.67884254 36.31749431 + 14.86751795 30.88945389 36.30447331 + 14.87123469 31.22912788 36.29126568 + 14.87495143 31.82236671 36.27787596 + 14.87866817 32.90060806 36.26430448 + 14.88238491 34.39177322 36.25055536 + 14.88610165 36.43125534 36.23663391 + 14.8898184 39.17288589 36.22254105 + 14.89353514 42.95650101 36.20828074 + 14.89725188 47.60083008 36.19385614 + 14.90096862 52.72960663 36.17927271 + 14.90468536 57.81061554 36.16453088 + 14.9084021 62.22370911 36.14963476 + 14.91211884 65.50088501 36.13458955 + 14.91583559 67.02524567 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 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a/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_p1_peaks.txt b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_p1_peaks.txt new file mode 100644 index 0000000..6b96337 --- /dev/null +++ b/tests/data/topas/native/golden/lab6_pv_full_axial__snapped_p1_peaks.txt @@ -0,0 +1,53 @@ + 1 0 0 6 4.15682 2.295116283 0.01288001636 32.11866379 0.02203441317 37.40517764 0 0 0 + 1 1 0 12 2.93931561 3.24600162 0.04366195314 54.45043785 0.07492370874 48.69788458 0 0 0 + 1 1 1 8 2.399941146 3.9757898 0.02815434921 23.41206036 0.04992189723 47.89353491 0 0 0 + 2 0 0 6 2.07841 4.591153877 0.01970569058 12.29233187 0.03431799071 46.26678731 0 0 0 + 2 1 0 24 1.858986418 5.133409708 0.05735577345 28.6283947 0.09807188592 39.46681582 0 0 0 + 2 1 1 24 1.697014659 5.623745118 0.03743763078 15.5752224 0.06198031396 31.88582785 0 0 0 + 2 2 0 12 1.469657805 6.494611526 0.01901655063 5.935995949 0.03067103318 32.13841012 0 0 0 + 2 2 1 24 1.385606667 6.889037444 0.05703399963 15.82816438 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29.66029739 34.15841124 + 14.48469359 29.65706253 34.22396456 + 14.48841033 29.61336136 34.30080553 + 14.49212707 29.69541931 34.39108336 + 14.49584381 29.85635376 34.49681239 + 14.49956055 29.94602585 34.62071444 + 14.5032773 30.072155 34.76641839 + 14.50699404 30.36898804 34.9384245 + 14.51071078 30.77590752 35.14200125 + 14.51442752 31.30294228 35.38415623 + 14.51814426 32.11746979 35.67494338 + 14.521861 33.43379593 36.02548302 + 14.52557774 35.2391777 36.45135672 + 14.52929449 37.73962402 36.97560463 + 14.53301123 40.92868042 37.63261595 + 14.53672797 44.78203583 38.46978137 + 14.54044471 49.06227112 39.55221176 + 14.54416145 53.14530182 40.95601955 + 14.54787819 56.61768723 42.71033746 + 14.55159493 58.98165894 44.74014427 + 14.55531167 59.99875259 46.79418373 + 14.55902842 59.45743561 48.41969079 + 14.56274516 57.461483 49.10650951 + 14.5664619 54.50163651 48.4959926 + 14.57017864 51.01047897 46.56863685 + 14.57389538 47.39340973 43.76168969 + 14.57761212 43.92076111 40.72186733 + 14.58132886 40.83103561 38.04084883 + 14.58504561 38.26250839 36.06048112 + 14.58876235 36.10442352 34.80272263 + 14.59247909 34.3637619 34.1134642 + 14.59619583 32.98646927 33.79046141 + 14.59991257 31.98387527 33.65939202 + 14.60362931 31.30039978 33.61623485 + 14.60734605 30.85385895 33.6095507 + 14.6110628 30.58281898 33.61785051 + 14.61477954 30.42336655 33.63386792 + 14.61849628 30.32462692 33.65597544 + 14.62221302 30.27242661 33.68437041 + 14.62592976 30.24617958 33.71999751 + 14.6296465 30.29457855 33.76378848 + 14.63336324 30.32745171 33.81695711 + 14.63707998 30.26770401 33.88101724 + 14.64079673 30.22085381 33.95768157 + 14.64451347 30.2158699 34.04870121 + 14.64823021 30.21387291 34.15624598 + 14.65194695 30.26327515 34.28323576 + 14.65566369 30.38974762 34.43236464 + 14.65938043 30.52656746 34.60700853 + 14.66309717 30.5526638 34.81140436 + 14.66681392 30.52497292 35.05056671 + 14.67053066 30.59958076 35.32964004 + 14.6742474 30.80007172 35.6551862 + 14.67796414 31.10475922 36.03619561 + 14.68168088 31.51682472 36.48189295 + 14.68539762 32.03094482 37.00422922 + 14.68911436 32.84789276 37.61920596 + 14.6928311 34.08676529 38.34794483 + 14.69654785 35.9838028 39.21441892 + 14.70026459 38.78168869 40.25098974 + 14.70398133 43.20317459 41.50394711 + 14.70769807 49.37643051 43.02963938 + 14.71141481 58.08186722 44.9084348 + 14.71513155 69.21331787 47.26291426 + 14.71884829 82.47035217 50.28026103 + 14.72256504 96.80838776 54.18606014 + 14.72628178 110.384552 59.21631523 + 14.72999852 121.7212296 65.48067871 + 14.73371526 128.9046631 72.65151896 + 14.737432 131.4391327 79.7745155 + 14.74114874 128.7878571 85.27468947 + 14.74486548 121.668869 87.3081324 + 14.74858222 111.5773163 84.76360621 + 14.75229897 99.87501526 77.78347929 + 14.75601571 87.95967865 67.86388001 + 14.75973245 76.83345795 57.32544913 + 14.76344919 66.97625732 48.15991115 + 14.76716593 58.58082962 41.42708605 + 14.77088267 51.46177292 37.2231344 + 14.77459941 45.56597137 34.93061804 + 14.77831616 40.9668808 33.84251603 + 14.7820329 37.53813553 33.39448772 + 14.78574964 35.08296967 33.22930546 + 14.78946638 33.54799271 33.17304369 + 14.79318312 32.53702927 33.15461683 + 14.79689986 31.8251133 33.14872059 + 14.8006166 31.33104324 33.14775624 + 14.80433334 31.01004219 33.15004725 + 14.80805009 30.79114914 33.15547323 + 14.81176683 30.66779518 33.16434929 + 14.81548357 30.67749405 33.17719403 + 14.81920031 30.71850777 33.19451456 + 14.82291705 30.58304977 33.21697112 + 14.82663379 30.34789658 33.24542512 + 14.83035053 30.26027489 33.28076616 + 14.83406728 30.30461693 33.32401419 + 14.83778402 30.30355644 33.37643681 + 14.84150076 30.27838898 33.43968154 + 14.8452175 30.2752533 33.51530267 + 14.84893424 30.31279182 33.60531723 + 14.85265098 30.3924408 33.7123598 + 14.85636772 30.48010254 33.83931203 + 14.86008446 30.558424 33.98953801 + 14.86380121 30.67884254 34.16740652 + 14.86751795 30.88945389 34.37906172 + 14.87123469 31.22912788 34.63099056 + 14.87495143 31.82236671 34.93217941 + 14.87866817 32.90060806 35.29507726 + 14.88238491 34.39177322 35.73523764 + 14.88610165 36.43125534 36.27250611 + 14.8898184 39.17288589 36.93525441 + 14.89353514 42.95650101 37.76902008 + 14.89725188 47.60083008 38.83268566 + 14.90096862 52.72960663 40.20997129 + 14.90468536 57.81061554 42.0006907 + 14.9084021 62.22370911 44.26787683 + 14.91211884 65.50088501 46.94678463 + 14.91583559 67.02524567 49.76163614 + 14.91955233 66.89587402 52.16060581 + 14.92326907 65.00339508 53.45798589 + 14.92698581 61.71570587 53.10187241 + 14.93070255 57.40927505 50.94307716 + 14.93441929 52.84013367 47.41190244 + 14.93813603 48.56242371 43.33955038 + 14.94185277 44.78050613 39.55576096 + 14.94556952 41.52520752 36.62566731 + 14.94928626 38.70734787 34.6784885 + 14.953003 36.35051346 33.55709411 + 14.95671974 34.42159653 32.99653464 + 14.96043648 32.89827347 32.74907543 + 14.96415322 31.79579163 32.64804425 + 14.96786996 31.13154602 32.60750825 + 14.97158671 30.72622681 32.58897233 + 14.97530345 30.40345383 32.57766559 + 14.97902019 30.12520409 32.56917679 + 14.98273693 29.96623802 32.56236952 + 14.98645367 29.94263077 32.55711239 + 14.99017041 29.92072868 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 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30.12520409 32.45038886 + 14.98273693 29.96623802 32.41485039 + 14.98645367 29.94263077 32.38867798 + 14.99017041 29.92072868 32.36901181 + 14.99388715 29.84132004 32.35437423 + 14.99760389 29.80008698 30.99953615 diff --git 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 + 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29.84132004 2.919764222 + 14.99760389 29.80008698 -200.5877309 diff --git a/tests/data/topas/native/golden/lab6_spf__snapped_results.csv b/tests/data/topas/native/golden/lab6_spf__snapped_results.csv new file mode 100644 index 0000000..b715db7 --- /dev/null +++ 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 +spf4_xo,4.58928756513,0.000353072136366 +spf4_I,20.9353134051,0.602369040285 +spf4_gauss_fwhm,0.00786864606376,0.004096437358 +spf4_lor_fwhm,0.0023863332922,0.00148241147413 +spf5_xo,5.13153529639,0.000220425190592 +spf5_I,49.1542969749,0.829263000403 +spf5_gauss_fwhm,0.0048589025244,0.0035565784653 +spf5_lor_fwhm,0.00269384786698,0.000760016830218 +spf6_xo,5.62187608796,0.000315803932169 +spf6_I,26.4885626898,0.653372247314 +spf6_gauss_fwhm,0.00522570600644,0.00544269790501 +spf6_lor_fwhm,0.0032282251259,0.00131876086514 +spf7_xo,6.49275990842,0.000621538749437 +spf7_I,11.3573908288,0.515075746614 +spf7_gauss_fwhm,9.765625e-007,0.0774613236209 +spf7_lor_fwhm,0.00971365582643,0.00342790109128 +spf8_xo,6.88725351294,0.000301252093635 +spf8_I,32.0424866648,0.71981878277 +spf8_gauss_fwhm,9.765625e-007,0.0306770547534 +spf8_lor_fwhm,0.00536093311133,0.00135113826248 +spf9_xo,7.26046960167,0.000372297945876 +spf9_I,23.4148286246,0.664700266008 +spf9_gauss_fwhm,9.765625e-007,0.0420331092766 +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 + 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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/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 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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_gateways.py b/tests/test_gateways.py index f1a76c3..3ffb61f 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) @@ -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 @@ -471,7 +472,10 @@ 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.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_gsasii_native_run.py b/tests/test_gsasii_native_run.py index d041596..4cad907 100644 --- a/tests/test_gsasii_native_run.py +++ b/tests/test_gsasii_native_run.py @@ -60,6 +60,28 @@ 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_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" @@ -149,6 +171,7 @@ 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_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_schema_core.py b/tests/test_schema_core.py index b1a83a6..9353e97 100644 --- a/tests/test_schema_core.py +++ b/tests/test_schema_core.py @@ -2540,3 +2540,29 @@ 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) == (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(): + 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_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_native.py b/tests/test_topas_native.py new file mode 100644 index 0000000..a154e38 --- /dev/null +++ b/tests/test_topas_native.py @@ -0,0 +1,937 @@ +"""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, 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") + (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) + + +@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") + 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)) + + 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 _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))])) + + 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) + + 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 + + +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"] + + +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): + """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"] + + +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() + + +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 + + +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 + + +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 diff --git a/tests/test_topas_native_golden.py b/tests/test_topas_native_golden.py new file mode 100644 index 0000000..6c117ed --- /dev/null +++ b/tests/test_topas_native_golden.py @@ -0,0 +1,204 @@ +"""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) + + +# --- 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) + + +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_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_schema.py b/tests/test_topas_schema.py new file mode 100644 index 0000000..6ad1b63 --- /dev/null +++ b/tests/test_topas_schema.py @@ -0,0 +1,435 @@ +"""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 + + +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" 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") """