From 87aed74c977cc46b6836d0cb7876282fb14e1f00 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 27 Mar 2026 11:54:26 +0100 Subject: [PATCH 01/29] Create and use load_numeric_block method in io/ascii.py --- src/easydiffraction/analysis/analysis.py | 5 -- .../datablocks/experiment/item/bragg_pd.py | 14 +++--- .../datablocks/experiment/item/bragg_sc.py | 14 ++---- src/easydiffraction/io/__init__.py | 2 + src/easydiffraction/io/ascii.py | 49 +++++++++++++++++++ 5 files changed, 63 insertions(+), 21 deletions(-) create mode 100644 src/easydiffraction/io/ascii.py diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index 874017cb..49292891 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -33,11 +33,6 @@ class Analysis: This class wires calculators and minimizers, exposes a compact interface for parameters, constraints and results, and coordinates computations across the project's structures and experiments. - - Typical usage: - - Display or filter parameters to fit. - - Select a calculator/minimizer implementation. - - Calculate patterns and run single or joint fits. """ def __init__(self, project: object) -> None: diff --git a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py index d5b469cf..a0491765 100644 --- a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py +++ b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py @@ -16,6 +16,7 @@ from easydiffraction.datablocks.experiment.item.enums import SampleFormEnum from easydiffraction.datablocks.experiment.item.enums import ScatteringTypeEnum from easydiffraction.datablocks.experiment.item.factory import ExperimentFactory +from easydiffraction.io.ascii import load_numeric_block from easydiffraction.utils.logging import console from easydiffraction.utils.logging import log @@ -65,16 +66,17 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: If ``sy`` has values smaller than ``0.0001``, they are replaced with ``1.0``. """ - try: - data = np.loadtxt(data_path) - except Exception as e: - raise IOError(f'Failed to read data from {data_path}: {e}') from e + data = load_numeric_block(data_path) if data.shape[1] < 2: - raise ValueError('Data file must have at least two columns: x and y.') + log.error( + 'Data file must have at least two columns: x and y.', + exc_type=ValueError, + ) + return if data.shape[1] < 3: - print('Warning: No uncertainty (sy) column provided. Defaulting to sqrt(y).') + log.warning('No uncertainty (sy) column provided. Defaulting to sqrt(y).') # Extract x, y data x: np.ndarray = data[:, 0] diff --git a/src/easydiffraction/datablocks/experiment/item/bragg_sc.py b/src/easydiffraction/datablocks/experiment/item/bragg_sc.py index 3cb3f8a1..4cc372d4 100644 --- a/src/easydiffraction/datablocks/experiment/item/bragg_sc.py +++ b/src/easydiffraction/datablocks/experiment/item/bragg_sc.py @@ -14,6 +14,7 @@ from easydiffraction.datablocks.experiment.item.enums import SampleFormEnum from easydiffraction.datablocks.experiment.item.enums import ScatteringTypeEnum from easydiffraction.datablocks.experiment.item.factory import ExperimentFactory +from easydiffraction.io.ascii import load_numeric_block from easydiffraction.utils.logging import console from easydiffraction.utils.logging import log @@ -50,14 +51,7 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: The file format is space/column separated with 5 columns: ``h k l Iobs sIobs``. """ - try: - data = np.loadtxt(data_path) - except Exception as e: - log.error( - f'Failed to read data from {data_path}: {e}', - exc_type=IOError, - ) - return + data = load_numeric_block(data_path) if data.shape[1] < 5: log.error( @@ -114,8 +108,8 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: l Iobs sIobs wavelength``. """ try: - data = np.loadtxt(data_path) - except Exception as e: + data = load_numeric_block(data_path) + except IOError as e: log.error( f'Failed to read data from {data_path}: {e}', exc_type=IOError, diff --git a/src/easydiffraction/io/__init__.py b/src/easydiffraction/io/__init__.py index 4e798e20..904294d4 100644 --- a/src/easydiffraction/io/__init__.py +++ b/src/easydiffraction/io/__init__.py @@ -1,2 +1,4 @@ # SPDX-FileCopyrightText: 2026 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause + +from easydiffraction.io.ascii import load_numeric_block diff --git a/src/easydiffraction/io/ascii.py b/src/easydiffraction/io/ascii.py new file mode 100644 index 00000000..e8e125db --- /dev/null +++ b/src/easydiffraction/io/ascii.py @@ -0,0 +1,49 @@ +# SPDX-FileCopyrightText: 2026 EasyScience contributors +# SPDX-License-Identifier: BSD-3-Clause +"""Helpers for loading numeric data from ASCII files.""" + +from __future__ import annotations + +from io import StringIO +from pathlib import Path + +import numpy as np + + +def load_numeric_block(data_path: str | Path) -> np.ndarray: + """ + Load a numeric block from an ASCII file, skipping header lines. + + Read the file and try ``numpy.loadtxt`` starting from the first + line, then the second, etc., until the load succeeds. This allows + files with an arbitrary number of non-numeric header lines to be + parsed without prior knowledge of the format. + + Parameters + ---------- + data_path : str | Path + Path to the ASCII data file. + + Returns + ------- + np.ndarray + 2-D array of the parsed numeric data. + + Raises + ------ + IOError + If no contiguous numeric block can be found in the file. + """ + data_path = Path(data_path) + lines = data_path.read_text().splitlines() + + last_error: Exception | None = None + for start in range(len(lines)): + try: + return np.loadtxt(StringIO('\n'.join(lines[start:]))) + except Exception as e: # noqa: BLE001 + last_error = e + + raise IOError( + f'Failed to read numeric data from {data_path}: {last_error}', + ) from last_error From e50a687a518878de1aa70728ee0750ca405a7c30 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 27 Mar 2026 11:58:19 +0100 Subject: [PATCH 02/29] Disable some rules for docs/ --- pixi.lock | 4 ++-- pyproject.toml | 4 ++++ 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/pixi.lock b/pixi.lock index 1b3db850..56c213d2 100644 --- a/pixi.lock +++ b/pixi.lock @@ -4869,8 +4869,8 @@ packages: requires_python: '>=3.5' - pypi: ./ name: easydiffraction - version: 0.10.2+dev46 - sha256: 9ada6af993ed7303fd58593648683db9afb40a7c191b5f5f7384f37934362c42 + version: 0.10.2+devdirty5 + sha256: a4534f78b0a79277e76d83502d174bb482303f0c0f26fc52298404de18e57d47 requires_dist: - asciichartpy - asteval diff --git a/pyproject.toml b/pyproject.toml index 16d18621..88036948 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -322,6 +322,10 @@ ignore = [ 'docs/**' = [ 'INP001', # https://docs.astral.sh/ruff/rules/implicit-namespace-package/ 'T201', # https://docs.astral.sh/ruff/rules/print/ + # Temporary: + 'ANN', + 'D', + 'W', ] # Specific options for certain rules From 9573a5616bd49100ea299649faf3f7f52a2ce585 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 27 Mar 2026 11:58:36 +0100 Subject: [PATCH 03/29] Initial implementation of the new tutorial --- docs/docs/tutorials/_data/all594687.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594688.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594689.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594690.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594691.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594692.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594693.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594694.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594696.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594697.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594698.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594699.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594700.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594701.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594702.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594703.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594704.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594705.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594706.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/_data/all594707.dat | 1513 +++++++++++++++++++++++ docs/docs/tutorials/ed-17.py | 309 +++++ 21 files changed, 30569 insertions(+) create mode 100755 docs/docs/tutorials/_data/all594687.dat create mode 100755 docs/docs/tutorials/_data/all594688.dat create mode 100755 docs/docs/tutorials/_data/all594689.dat create mode 100755 docs/docs/tutorials/_data/all594690.dat create mode 100755 docs/docs/tutorials/_data/all594691.dat create mode 100755 docs/docs/tutorials/_data/all594692.dat create mode 100755 docs/docs/tutorials/_data/all594693.dat create mode 100755 docs/docs/tutorials/_data/all594694.dat create mode 100755 docs/docs/tutorials/_data/all594696.dat create mode 100755 docs/docs/tutorials/_data/all594697.dat create mode 100755 docs/docs/tutorials/_data/all594698.dat create mode 100755 docs/docs/tutorials/_data/all594699.dat create mode 100755 docs/docs/tutorials/_data/all594700.dat create mode 100755 docs/docs/tutorials/_data/all594701.dat create mode 100755 docs/docs/tutorials/_data/all594702.dat create mode 100755 docs/docs/tutorials/_data/all594703.dat create mode 100755 docs/docs/tutorials/_data/all594704.dat create mode 100755 docs/docs/tutorials/_data/all594705.dat create mode 100755 docs/docs/tutorials/_data/all594706.dat create mode 100755 docs/docs/tutorials/_data/all594707.dat create mode 100644 docs/docs/tutorials/ed-17.py diff --git a/docs/docs/tutorials/_data/all594687.dat b/docs/docs/tutorials/_data/all594687.dat new file mode 100755 index 00000000..8cf83f7e --- /dev/null +++ b/docs/docs/tutorials/_data/all594687.dat @@ -0,0 +1,1513 @@ +XYDATA Co2SiO4 8mmV 1.87A HiRes FullBeam 500K CF ROC +INTER 1 1 0 0.100000 +TEMP 52.3450 51.0650 51.1020 +! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 +! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 +! 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7.357 + 150.6953 282.081 6.572 + 150.7953 0.000 0.000 + 150.8953 0.000 0.000 diff --git a/docs/docs/tutorials/_data/all594694.dat b/docs/docs/tutorials/_data/all594694.dat new file mode 100755 index 00000000..4cfa43d5 --- /dev/null +++ b/docs/docs/tutorials/_data/all594694.dat @@ -0,0 +1,1513 @@ +XYDATA Co2SiO4 8mmV 1.87A HiRes FullBeam 500K CF ROC +INTER 1 1 0 0.100000 +TEMP 58.6120 58.0350 58.0020 +! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 +! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 +! 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7.303 + 150.5953 286.751 7.198 + 150.6953 278.204 6.527 + 150.7953 0.000 0.000 + 150.8953 0.000 0.000 diff --git a/docs/docs/tutorials/_data/all594697.dat b/docs/docs/tutorials/_data/all594697.dat new file mode 100755 index 00000000..7ead8e22 --- /dev/null +++ b/docs/docs/tutorials/_data/all594697.dat @@ -0,0 +1,1513 @@ +XYDATA Co2SiO4 8mmV 1.87A HiRes FullBeam 500K CF ROC +INTER 1 1 0 0.100000 +TEMP 61.3970 60.9880 61.0020 +! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 +! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 +! 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150.5953 292.541 7.275 + 150.6953 289.597 6.663 + 150.7953 0.000 0.000 + 150.8953 0.000 0.000 diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py new file mode 100644 index 00000000..766e5cff --- /dev/null +++ b/docs/docs/tutorials/ed-17.py @@ -0,0 +1,309 @@ +# %% [markdown] +# # Structure Refinement: Co2SiO4, D20 (Temperature scan) +# +# This example demonstrates a Rietveld refinement of Co2SiO4 crystal +# structure using constant wavelength neutron powder diffraction data +# from D20 at ILL. A sequential refinement of the same structure against +# a temperature scan is performed to show how to manage multiple +# experiments in a project. + +# %% [markdown] +# ## Import Library + +# %% +import easydiffraction as ed + +# %% [markdown] +# ## Step 1: Define Project +# +# The project object is used to manage the structure, experiment, and +# analysis. + +# %% +# Create minimal project without name and description +project = ed.Project() + +# %% [markdown] +# ## Set Plotting Engine + +# %% +# Keep the auto-selected engine. Alternatively, you can uncomment the +# line below to explicitly set the engine to the required one. +# project.plotter.engine = 'plotly' + +# %% [markdown] +# ## Step 2: Define Crystal Structure +# +# This section shows how to add structures and modify their +# parameters. +# +# #### Create Structure + +# %% +project.structures.create(name='cosio') +structure = project.structures['cosio'] + +# %% [markdown] +# #### Set Space Group + +# %% +structure.space_group.name_h_m = 'P n m a' +structure.space_group.it_coordinate_system_code = 'abc' + +# %% [markdown] +# #### Set Unit Cell + +# %% +structure.cell.length_a = 10.31 +structure.cell.length_b = 6.0 +structure.cell.length_c = 4.79 + +# %% [markdown] +# #### Set Atom Sites + +# %% +structure.atom_sites.create( + label='Co1', + type_symbol='Co', + fract_x=0, + fract_y=0, + fract_z=0, + wyckoff_letter='a', + b_iso=0.3, +) +structure.atom_sites.create( + label='Co2', + type_symbol='Co', + fract_x=0.279, + fract_y=0.25, + fract_z=0.985, + wyckoff_letter='c', + b_iso=0.3, +) +structure.atom_sites.create( + label='Si', + type_symbol='Si', + fract_x=0.094, + fract_y=0.25, + fract_z=0.429, + wyckoff_letter='c', + b_iso=0.34, +) +structure.atom_sites.create( + label='O1', + type_symbol='O', + fract_x=0.091, + fract_y=0.25, + fract_z=0.771, + wyckoff_letter='c', + b_iso=0.63, +) +structure.atom_sites.create( + label='O2', + type_symbol='O', + fract_x=0.448, + fract_y=0.25, + fract_z=0.217, + wyckoff_letter='c', + b_iso=0.59, +) +structure.atom_sites.create( + label='O3', + type_symbol='O', + fract_x=0.164, + fract_y=0.032, + fract_z=0.28, + wyckoff_letter='d', + b_iso=0.83, +) + +# %% [markdown] +# ## Define Experiment +# +# This section shows how to add experiments, configure their parameters, +# and link the structures defined in the previous step. +# +# #### Download Measured Data + + +# %% +def get_paths(folder, pattern): + from pathlib import Path + + path = Path(__file__).resolve().parent / folder + return sorted(str(p) for p in path.glob(pattern)) + + +data_paths = get_paths(folder='_data', pattern='*.dat') + +# %% [markdown] +# #### Create Experiments + +# %% +for i, data_path in enumerate(data_paths): + project.experiments.add_from_data_path( + name=f'd20_{i + 1}', + data_path=data_path, + ) + +# %% [markdown] +# #### Set Instrument + +# %% +for expt in project.experiments: + expt.instrument.setup_wavelength = 1.87 + expt.instrument.calib_twotheta_offset = 0.29 + +# %% [markdown] +# #### Set Peak Profile + +# %% +for expt in project.experiments: + expt.peak.broad_gauss_u = 0.24 + expt.peak.broad_gauss_v = -0.53 + expt.peak.broad_gauss_w = 0.38 + expt.peak.broad_lorentz_y = 0.02 + +# %% [markdown] +# #### Set Excluded Regions + +# %% +for expt in project.experiments: + expt.excluded_regions.create(id='1', start=0, end=8) + expt.excluded_regions.create(id='2', start=150, end=180) + +# %% [markdown] +# #### Set Background + +# %% +for expt in project.experiments: + expt.background.create(id='1', x=8, y=609) + expt.background.create(id='2', x=9, y=581) + expt.background.create(id='3', x=10, y=563) + expt.background.create(id='4', x=11, y=540) + expt.background.create(id='5', x=12, y=520) + expt.background.create(id='6', x=15, y=507) + expt.background.create(id='7', x=25, y=463) + expt.background.create(id='8', x=30, y=434) + expt.background.create(id='9', x=50, y=451) + expt.background.create(id='10', x=70, y=431) + expt.background.create(id='11', x=90, y=414) + expt.background.create(id='12', x=110, y=361) + expt.background.create(id='13', x=130, y=292) + expt.background.create(id='14', x=150, y=241) + +# %% [markdown] +# #### Set Linked Phases + +# %% +for expt in project.experiments: + expt.linked_phases.create(id='cosio', scale=1.2) + +# %% [markdown] +# ## Perform Analysis +# +# This section shows the analysis process, including how to set up +# calculation and fitting engines. +# +# #### Set Minimizer + +# %% +project.analysis.current_minimizer = 'lmfit' + +# %% [markdown] +# #### Set Free Parameters + +# %% +structure.cell.length_a.free = True +structure.cell.length_b.free = True +structure.cell.length_c.free = True + +structure.atom_sites['Co2'].fract_x.free = True +structure.atom_sites['Co2'].fract_z.free = True +structure.atom_sites['Si'].fract_x.free = True +structure.atom_sites['Si'].fract_z.free = True +structure.atom_sites['O1'].fract_x.free = True +structure.atom_sites['O1'].fract_z.free = True +structure.atom_sites['O2'].fract_x.free = True +structure.atom_sites['O2'].fract_z.free = True +structure.atom_sites['O3'].fract_x.free = True +structure.atom_sites['O3'].fract_y.free = True +structure.atom_sites['O3'].fract_z.free = True + +structure.atom_sites['Co1'].b_iso.free = True +structure.atom_sites['Co2'].b_iso.free = True +structure.atom_sites['Si'].b_iso.free = True +structure.atom_sites['O1'].b_iso.free = True +structure.atom_sites['O2'].b_iso.free = True +structure.atom_sites['O3'].b_iso.free = True + +# %% +for expt in project.experiments: + expt.linked_phases['cosio'].scale.free = True + + expt.instrument.calib_twotheta_offset.free = True + + expt.peak.broad_gauss_u.free = True + expt.peak.broad_gauss_v.free = True + expt.peak.broad_gauss_w.free = True + expt.peak.broad_lorentz_y.free = True + + for point in expt.background: + point.y.free = True + +# %% [markdown] +# #### Set Constraints +# +# Set aliases for parameters. + +# %% +# project.analysis.aliases.create( +# label='biso_Co1', +# param_uid=project.structures['cosio'].atom_sites['Co1'].b_iso.uid, +# ) +# project.analysis.aliases.create( +# label='biso_Co2', +# param_uid=project.structures['cosio'].atom_sites['Co2'].b_iso.uid, +# ) + +# %% [markdown] +# Set constraints. + +# %% +# project.analysis.constraints.create( +# lhs_alias='biso_Co2', +# rhs_expr='biso_Co1', +# ) + +# %% [markdown] +# Apply constraints. + +# %% +# project.analysis.apply_constraints() + +# %% [markdown] +# #### Set Fit Mode and Weights + +# %% +project.analysis.fit_mode.mode = 'single' + +# %% [markdown] +# #### Run Fitting + +# %% +project.analysis.fit() +# project.analysis.show_fit_results() + +# %% [markdown] +# #### Plot Measured vs Calculated + +# %% +# project.plot_meas_vs_calc(expt_name='d20', show_residual=True) + +# %% +project.plot_meas_vs_calc( + expt_name='d20_1', + x_min=41, + x_max=54, + show_residual=True, +) From d9e59d3600bb73c23dcbec63ed5b395fa3f29c0f Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 27 Mar 2026 12:10:28 +0100 Subject: [PATCH 04/29] Add add_from_zip_path to Experiments collection --- pixi.lock | 4 +- .../datablocks/experiment/collection.py | 44 +++++++++++++++ .../datablocks/experiment/item/factory.py | 56 +++++++++++++++++++ src/easydiffraction/io/__init__.py | 1 + src/easydiffraction/io/ascii.py | 51 +++++++++++++++++ 5 files changed, 154 insertions(+), 2 deletions(-) diff --git a/pixi.lock b/pixi.lock index 56c213d2..5195fec7 100644 --- a/pixi.lock +++ b/pixi.lock @@ -4869,8 +4869,8 @@ packages: requires_python: '>=3.5' - pypi: ./ name: easydiffraction - version: 0.10.2+devdirty5 - sha256: a4534f78b0a79277e76d83502d174bb482303f0c0f26fc52298404de18e57d47 + version: 0.10.2+dev7 + sha256: 322f1ccfe97af5f9fa88e7c14eb8b8e12221deb7058cef6320de02e52560d1ad requires_dist: - asciichartpy - asteval diff --git a/src/easydiffraction/datablocks/experiment/collection.py b/src/easydiffraction/datablocks/experiment/collection.py index 5cdf3f6b..88a402c9 100644 --- a/src/easydiffraction/datablocks/experiment/collection.py +++ b/src/easydiffraction/datablocks/experiment/collection.py @@ -134,6 +134,50 @@ def add_from_data_path( ) self.add(experiment) + @typechecked + def add_from_zip_path( + self, + *, + name_prefix: str, + zip_path: str, + sample_form: str | None = None, + beam_mode: str | None = None, + radiation_probe: str | None = None, + scattering_type: str | None = None, + ) -> None: + """ + Add experiments from data files inside a ZIP archive. + + Each file in the archive becomes a separate experiment named + ``'{name_prefix}_{i}'`` where *i* is a one-based index matching + the lexicographic file order. + + Parameters + ---------- + name_prefix : str + Common prefix for generated experiment names. + zip_path : str + Path to the ZIP archive containing data files. + sample_form : str | None, default=None + Sample form (e.g. ``'powder'``). + beam_mode : str | None, default=None + Beam mode (e.g. ``'constant wavelength'``). + radiation_probe : str | None, default=None + Radiation probe (e.g. ``'neutron'``). + scattering_type : str | None, default=None + Scattering type (e.g. ``'bragg'``). + """ + experiments = ExperimentFactory.from_zip_path( + name_prefix=name_prefix, + zip_path=zip_path, + sample_form=sample_form, + beam_mode=beam_mode, + radiation_probe=radiation_probe, + scattering_type=scattering_type, + ) + for experiment in experiments: + self.add(experiment) + # TODO: Move to DatablockCollection? def show_names(self) -> None: """List all experiment names in the collection.""" diff --git a/src/easydiffraction/datablocks/experiment/item/factory.py b/src/easydiffraction/datablocks/experiment/item/factory.py index 6406ed30..086ee15f 100644 --- a/src/easydiffraction/datablocks/experiment/item/factory.py +++ b/src/easydiffraction/datablocks/experiment/item/factory.py @@ -19,6 +19,7 @@ from easydiffraction.datablocks.experiment.item.enums import BeamModeEnum from easydiffraction.datablocks.experiment.item.enums import SampleFormEnum from easydiffraction.datablocks.experiment.item.enums import ScatteringTypeEnum +from easydiffraction.io.ascii import extract_data_paths_from_zip from easydiffraction.io.cif.parse import document_from_path from easydiffraction.io.cif.parse import document_from_string from easydiffraction.io.cif.parse import name_from_block @@ -262,3 +263,58 @@ def from_data_path( ) expt_obj._load_ascii_data_to_experiment(data_path) return expt_obj + + @classmethod + @typechecked + def from_zip_path( + cls, + *, + name_prefix: str, + zip_path: str, + sample_form: str | None = None, + beam_mode: str | None = None, + radiation_probe: str | None = None, + scattering_type: str | None = None, + ) -> list[ExperimentBase]: + """ + Create experiments from data files inside a ZIP archive. + + Each file in the archive becomes a separate experiment. + Experiments are named ``'{name_prefix}_{i}'`` where *i* is a + one-based index matching the lexicographic file order. + + Parameters + ---------- + name_prefix : str + Common prefix for generated experiment names. + zip_path : str + Path to the ZIP archive containing data files. + sample_form : str | None, default=None + Sample form (e.g. ``'powder'``). + beam_mode : str | None, default=None + Beam mode (e.g. ``'constant wavelength'``). + radiation_probe : str | None, default=None + Radiation probe (e.g. ``'neutron'``). + scattering_type : str | None, default=None + Scattering type (e.g. ``'bragg'``). + + Returns + ------- + list[ExperimentBase] + One experiment per data file found in the archive. + """ + data_paths = extract_data_paths_from_zip(zip_path) + + experiments: list[ExperimentBase] = [] + for i, data_path in enumerate(data_paths, start=1): + expt = cls.from_data_path( + name=f'{name_prefix}_{i}', + data_path=data_path, + sample_form=sample_form, + beam_mode=beam_mode, + radiation_probe=radiation_probe, + scattering_type=scattering_type, + ) + experiments.append(expt) + + return experiments diff --git a/src/easydiffraction/io/__init__.py b/src/easydiffraction/io/__init__.py index 904294d4..bdfb6c06 100644 --- a/src/easydiffraction/io/__init__.py +++ b/src/easydiffraction/io/__init__.py @@ -1,4 +1,5 @@ # SPDX-FileCopyrightText: 2026 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause +from easydiffraction.io.ascii import extract_data_paths_from_zip from easydiffraction.io.ascii import load_numeric_block diff --git a/src/easydiffraction/io/ascii.py b/src/easydiffraction/io/ascii.py index e8e125db..83a007f2 100644 --- a/src/easydiffraction/io/ascii.py +++ b/src/easydiffraction/io/ascii.py @@ -4,12 +4,63 @@ from __future__ import annotations +import tempfile +import zipfile from io import StringIO from pathlib import Path import numpy as np +def extract_data_paths_from_zip(zip_path: str | Path) -> list[str]: + """ + Extract all files from a ZIP archive and return their paths. + + Files are extracted into a temporary directory that persists for the + lifetime of the process. The returned paths are sorted + lexicographically by file name so that numbered data files (e.g. + ``scan_001.dat``, ``scan_002.dat``) appear in natural order. Hidden + files and directories (names starting with ``'.'`` or ``'__'``) are + excluded. + + Parameters + ---------- + zip_path : str | Path + Path to the ZIP archive. + + Returns + ------- + list[str] + Sorted absolute paths to the extracted data files. + + Raises + ------ + FileNotFoundError + If *zip_path* does not exist. + ValueError + If the archive contains no usable data files. + """ + zip_path = Path(zip_path) + if not zip_path.exists(): + raise FileNotFoundError(f'ZIP file not found: {zip_path}') + + extract_dir = Path(tempfile.mkdtemp(prefix='ed_zip_')) + + with zipfile.ZipFile(zip_path, 'r') as zf: + zf.extractall(extract_dir) + + paths = sorted( + str(p) + for p in extract_dir.rglob('*') + if p.is_file() and not p.name.startswith('.') and not p.name.startswith('__') + ) + + if not paths: + raise ValueError(f'No data files found in ZIP archive: {zip_path}') + + return paths + + def load_numeric_block(data_path: str | Path) -> np.ndarray: """ Load a numeric block from an ASCII file, skipping header lines. From a7f0a1051820abeb9ee2c487c0f0a20da661f6fa Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 27 Mar 2026 12:24:04 +0100 Subject: [PATCH 05/29] Update data index hash --- src/easydiffraction/utils/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/easydiffraction/utils/utils.py b/src/easydiffraction/utils/utils.py index 3e8c5f1e..45d830d3 100644 --- a/src/easydiffraction/utils/utils.py +++ b/src/easydiffraction/utils/utils.py @@ -75,7 +75,7 @@ def _fetch_data_index() -> dict: _validate_url(index_url) # macOS: sha256sum index.json - index_hash = 'sha256:9aceaf51d298992058c80903283c9a83543329a063692d49b7aaee1156e76884' + index_hash = 'sha256:55bc9b16be65e78563cb69903ac561f84a06722e25ac46c822a47f6fc5f97827' destination_dirname = 'easydiffraction' destination_fname = 'data-index.json' cache_dir = pooch.os_cache(destination_dirname) From 04699af2831d65004f27ef8f76f17f7cfd196fb9 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 27 Mar 2026 12:26:14 +0100 Subject: [PATCH 06/29] Use data from web repo --- docs/docs/tutorials/ed-17.py | 20 +++++--------------- 1 file changed, 5 insertions(+), 15 deletions(-) diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 766e5cff..56dc7a01 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -125,26 +125,16 @@ # # #### Download Measured Data - # %% -def get_paths(folder, pattern): - from pathlib import Path - - path = Path(__file__).resolve().parent / folder - return sorted(str(p) for p in path.glob(pattern)) - - -data_paths = get_paths(folder='_data', pattern='*.dat') +data_path = ed.download_data(id=23, destination='data') # %% [markdown] # #### Create Experiments -# %% -for i, data_path in enumerate(data_paths): - project.experiments.add_from_data_path( - name=f'd20_{i + 1}', - data_path=data_path, - ) +project.experiments.add_from_zip_path( + name_prefix='d20', + zip_path=data_path, +) # %% [markdown] # #### Set Instrument From a6ea62f227afac6f18500219ffd657f254b719f3 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 27 Mar 2026 12:47:12 +0100 Subject: [PATCH 07/29] Use another dataset --- docs/docs/tutorials/ed-17.py | 2 +- src/easydiffraction/utils/utils.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 56dc7a01..1d54a4de 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -126,7 +126,7 @@ # #### Download Measured Data # %% -data_path = ed.download_data(id=23, destination='data') +data_path = ed.download_data(id=25, destination='data') # %% [markdown] # #### Create Experiments diff --git a/src/easydiffraction/utils/utils.py b/src/easydiffraction/utils/utils.py index 45d830d3..fcb3ab73 100644 --- a/src/easydiffraction/utils/utils.py +++ b/src/easydiffraction/utils/utils.py @@ -75,7 +75,7 @@ def _fetch_data_index() -> dict: _validate_url(index_url) # macOS: sha256sum index.json - index_hash = 'sha256:55bc9b16be65e78563cb69903ac561f84a06722e25ac46c822a47f6fc5f97827' + index_hash = 'sha256:29019e8c98632457a1244a5ad55a39a5b00dcc3d002c89f880d9fa49e3ce581f' destination_dirname = 'easydiffraction' destination_fname = 'data-index.json' cache_dir = pooch.os_cache(destination_dirname) From 0e733698ceb478c5ff263ceda63c401f468f24be Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 27 Mar 2026 15:51:28 +0100 Subject: [PATCH 08/29] Save project after every fit --- src/easydiffraction/analysis/analysis.py | 7 +++++++ src/easydiffraction/project/project.py | 8 +++----- src/easydiffraction/project/project_info.py | 4 ++-- 3 files changed, 12 insertions(+), 7 deletions(-) diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index 49292891..9a84e6af 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -633,6 +633,9 @@ def fit(self) -> None: weights=self._joint_fit_experiments, analysis=self, ) + if self.project.info.path is not None: + self.project.save() + elif mode is FitModeEnum.SINGLE: # TODO: Find a better way without creating dummy # experiments? @@ -652,6 +655,10 @@ def fit(self) -> None: dummy_experiments, analysis=self, ) + + if self.project.info.path is not None: + self.project.save() + else: raise NotImplementedError(f'Fit mode {mode.value} not implemented yet.') diff --git a/src/easydiffraction/project/project.py b/src/easydiffraction/project/project.py index af5a5922..ff72271b 100644 --- a/src/easydiffraction/project/project.py +++ b/src/easydiffraction/project/project.py @@ -156,7 +156,7 @@ def load(self, dir_path: str) -> None: def save(self) -> None: """Save the project into the existing project directory.""" - if not self._info.path: + if self._info.path is None: log.error('Project path not specified. Use save_as() to define the path first.') return @@ -174,12 +174,10 @@ def save(self) -> None: # Save structures sm_dir = self._info.path / 'structures' sm_dir.mkdir(parents=True, exist_ok=True) - # Iterate over structure objects (MutableMapping iter gives - # keys) + console.print('├── 📁 structures') for structure in self.structures.values(): file_name: str = f'{structure.name}.cif' file_path = sm_dir / file_name - console.print('├── 📁 structures') with file_path.open('w') as f: f.write(structure.as_cif) console.print(f'│ └── 📄 {file_name}') @@ -187,10 +185,10 @@ def save(self) -> None: # Save experiments expt_dir = self._info.path / 'experiments' expt_dir.mkdir(parents=True, exist_ok=True) + console.print('├── 📁 experiments') for experiment in self.experiments.values(): file_name: str = f'{experiment.name}.cif' file_path = expt_dir / file_name - console.print('├── 📁 experiments') with file_path.open('w') as f: f.write(experiment.as_cif) console.print(f'│ └── 📄 {file_name}') diff --git a/src/easydiffraction/project/project_info.py b/src/easydiffraction/project/project_info.py index d062d522..dcba2fba 100644 --- a/src/easydiffraction/project/project_info.py +++ b/src/easydiffraction/project/project_info.py @@ -25,7 +25,7 @@ def __init__( self._name = name self._title = title self._description = description - self._path: pathlib.Path = pathlib.Path.cwd() + self._path: pathlib.Path | None = None # pathlib.Path.cwd() self._created: datetime.datetime = datetime.datetime.now() self._last_modified: datetime.datetime = datetime.datetime.now() @@ -86,7 +86,7 @@ def description(self, value: str) -> None: self._description = ' '.join(value.split()) @property - def path(self) -> pathlib.Path: + def path(self) -> pathlib.Path | None: """Return the project path as a Path object.""" return self._path From 171215f8fb95017d44f45aaaaacb1772a18d5ce8 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Sun, 29 Mar 2026 11:01:57 +0200 Subject: [PATCH 09/29] Clean up --- docs/docs/tutorials/_data/all594687.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594688.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594689.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594690.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594691.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594692.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594693.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594694.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594696.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594697.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594698.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594699.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594700.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594701.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594702.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594703.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594704.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594705.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594706.dat | 1513 ----------------------- docs/docs/tutorials/_data/all594707.dat | 1513 ----------------------- src/easydiffraction/project/project.py | 4 +- 21 files changed, 2 insertions(+), 30262 deletions(-) delete mode 100755 docs/docs/tutorials/_data/all594687.dat delete mode 100755 docs/docs/tutorials/_data/all594688.dat delete mode 100755 docs/docs/tutorials/_data/all594689.dat delete mode 100755 docs/docs/tutorials/_data/all594690.dat delete mode 100755 docs/docs/tutorials/_data/all594691.dat delete mode 100755 docs/docs/tutorials/_data/all594692.dat delete mode 100755 docs/docs/tutorials/_data/all594693.dat delete mode 100755 docs/docs/tutorials/_data/all594694.dat delete mode 100755 docs/docs/tutorials/_data/all594696.dat delete mode 100755 docs/docs/tutorials/_data/all594697.dat delete mode 100755 docs/docs/tutorials/_data/all594698.dat delete mode 100755 docs/docs/tutorials/_data/all594699.dat delete mode 100755 docs/docs/tutorials/_data/all594700.dat delete mode 100755 docs/docs/tutorials/_data/all594701.dat delete mode 100755 docs/docs/tutorials/_data/all594702.dat delete mode 100755 docs/docs/tutorials/_data/all594703.dat delete mode 100755 docs/docs/tutorials/_data/all594704.dat delete mode 100755 docs/docs/tutorials/_data/all594705.dat delete mode 100755 docs/docs/tutorials/_data/all594706.dat delete mode 100755 docs/docs/tutorials/_data/all594707.dat diff --git a/docs/docs/tutorials/_data/all594687.dat b/docs/docs/tutorials/_data/all594687.dat deleted file mode 100755 index 8cf83f7e..00000000 --- a/docs/docs/tutorials/_data/all594687.dat +++ /dev/null @@ -1,1513 +0,0 @@ -XYDATA Co2SiO4 8mmV 1.87A HiRes FullBeam 500K CF ROC -INTER 1 1 0 0.100000 -TEMP 52.3450 51.0650 51.1020 -! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 -! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 -! 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144.1953 474.496 9.329 - 144.2953 447.120 9.102 - 144.3953 413.408 8.828 - 144.4953 396.834 8.533 - 144.5953 363.729 8.095 - 144.6953 338.302 7.790 - 144.7953 322.154 7.612 - 144.8953 321.244 7.576 - 144.9953 305.516 7.395 - 145.0953 314.418 7.488 - 145.1953 298.997 7.323 - 145.2953 301.787 7.307 - 145.3953 302.082 7.348 - 145.4953 269.555 6.935 - 145.5953 269.633 6.398 - 145.6953 340.025 9.478 - 145.7953 289.549 6.651 - 145.8953 291.196 7.191 - 145.9953 309.655 7.411 - 146.0953 317.325 7.517 - 146.1953 327.498 7.645 - 146.2953 321.072 7.564 - 146.3953 342.497 7.750 - 146.4953 354.372 7.992 - 146.5953 345.196 7.831 - 146.6953 369.693 8.108 - 146.7953 374.742 8.209 - 146.8953 382.117 8.262 - 146.9953 379.620 8.249 - 147.0953 387.691 8.336 - 147.1953 374.929 8.199 - 147.2953 394.343 8.413 - 147.3953 388.360 8.405 - 147.4953 393.389 8.601 - 147.5953 385.243 8.474 - 147.6953 382.015 8.372 - 147.7953 350.877 7.928 - 147.8953 331.995 7.754 - 147.9953 334.292 7.714 - 148.0953 322.999 7.632 - 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Monitor/counts, Counting time/sec: 100000. 62.5111 - 0.0953 4087.854 28.023 - 0.1953 4317.278 29.269 - 0.2953 4345.524 29.631 - 0.3953 4205.025 28.961 - 0.4953 3875.993 27.601 - 0.5953 3468.578 25.901 - 0.6953 3099.361 24.415 - 0.7953 2690.955 22.810 - 0.8953 2307.505 21.053 - 0.9953 1952.781 19.416 - 1.0953 1622.529 17.643 - 1.1953 1352.987 16.080 - 1.2953 1036.501 14.100 - 1.3953 785.511 12.263 - 1.4953 564.235 10.387 - 1.5953 423.443 8.975 - 1.6953 374.514 8.485 - 1.7953 346.343 8.154 - 1.8953 324.857 7.867 - 1.9953 308.190 7.667 - 2.0953 313.731 7.757 - 2.1953 300.064 7.580 - 2.2953 295.525 7.499 - 2.3953 285.502 7.384 - 2.4953 270.353 7.215 - 2.5953 269.278 7.128 - 2.6953 276.836 7.323 - 2.7953 265.586 7.118 - 2.8953 252.713 6.972 - 2.9953 241.067 6.802 - 3.0953 236.750 6.753 - 3.1953 241.828 6.821 - 3.2953 238.531 6.766 - 3.3953 245.605 6.927 - 3.4953 236.381 6.890 - 3.5953 230.180 6.797 - 3.6953 242.000 6.886 - 3.7953 249.229 6.944 - 3.8953 278.403 7.321 - 3.9953 289.342 7.468 - 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136.1953 349.163 7.938 - 136.2953 385.639 8.301 - 136.3953 462.105 9.115 - 136.4953 575.693 10.185 - 136.5953 657.305 10.892 - 136.6953 761.444 11.657 - 136.7953 805.719 12.043 - 136.8953 838.378 12.292 - 136.9953 798.014 11.932 - 137.0953 721.325 11.405 - 137.1953 582.449 10.269 - 137.2953 493.069 9.423 - 137.3953 421.839 8.707 - 137.4953 402.194 8.521 - 137.5953 402.519 8.535 - 137.6953 437.723 8.911 - 137.7953 479.365 9.356 - 137.8953 516.445 9.872 - 137.9953 545.469 10.136 - 138.0953 533.445 9.909 - 138.1953 544.520 9.887 - 138.2953 527.487 9.802 - 138.3953 471.230 9.203 - 138.4953 437.676 8.873 - 138.5953 412.384 8.608 - 138.6953 371.325 8.158 - 138.7953 364.806 8.063 - 138.8953 351.542 7.914 - 138.9953 316.492 7.533 - 139.0953 314.038 7.483 - 139.1953 305.695 7.354 - 139.2953 296.325 7.306 - 139.3953 298.676 7.268 - 139.4953 279.845 7.088 - 139.5953 297.629 7.238 - 139.6953 291.262 7.230 - 139.7953 306.209 7.411 - 139.8953 309.845 7.413 - 139.9953 302.675 7.347 - 140.0953 315.638 7.502 - 140.1953 343.659 7.859 - 140.2953 382.049 8.234 - 140.3953 398.852 8.479 - 140.4953 454.938 9.029 - 140.5953 463.683 9.123 - 140.6953 456.057 9.079 - 140.7953 487.595 9.363 - 140.8953 464.644 9.157 - 140.9953 448.223 9.087 - 141.0953 445.267 9.137 - 141.1953 448.401 9.176 - 141.2953 455.161 9.103 - 141.3953 499.622 9.454 - 141.4953 510.380 9.594 - 141.5953 532.940 9.755 - 141.6953 532.108 9.779 - 141.7953 537.855 9.833 - 141.8953 513.409 9.562 - 141.9953 498.650 9.392 - 142.0953 460.230 9.070 - 142.1953 438.887 8.863 - 142.2953 403.419 8.482 - 142.3953 463.655 9.041 - 142.4953 442.146 8.902 - 142.5953 507.256 9.510 - 142.6953 558.302 9.955 - 142.7953 565.908 10.015 - 142.8953 610.803 10.432 - 142.9953 607.473 10.404 - 143.0953 593.387 10.241 - 143.1953 567.958 10.067 - 143.2953 568.653 10.059 - 143.3953 511.315 9.543 - 143.4953 500.000 9.419 - 143.5953 477.838 9.227 - 143.6953 477.027 9.281 - 143.7953 491.733 9.479 - 143.8953 486.940 9.011 - 143.9953 488.660 9.529 - 144.0953 494.564 9.387 - 144.1953 466.864 9.251 - 144.2953 451.843 9.147 - 144.3953 418.992 8.885 - 144.4953 390.899 8.466 - 144.5953 368.004 8.140 - 144.6953 344.188 7.855 - 144.7953 331.845 7.724 - 144.8953 316.398 7.516 - 144.9953 303.177 7.364 - 145.0953 295.675 7.259 - 145.1953 301.141 7.347 - 145.2953 299.299 7.274 - 145.3953 309.043 7.430 - 145.4953 285.086 7.129 - 145.5953 276.144 6.473 - 145.6953 322.637 9.229 - 145.7953 278.979 6.527 - 145.8953 295.275 7.239 - 145.9953 310.525 7.419 - 146.0953 300.211 7.309 - 146.1953 317.835 7.529 - 146.2953 328.176 7.644 - 146.3953 341.055 7.731 - 146.4953 340.814 7.835 - 146.5953 353.151 7.919 - 146.6953 357.016 7.965 - 146.7953 362.641 8.073 - 146.8953 375.448 8.187 - 146.9953 377.053 8.218 - 147.0953 376.516 8.212 - 147.1953 391.188 8.373 - 147.2953 398.045 8.450 - 147.3953 379.933 8.311 - 147.4953 385.998 8.517 - 147.5953 386.307 8.483 - 147.6953 373.520 8.276 - 147.7953 356.746 7.991 - 147.8953 353.158 7.995 - 147.9953 336.218 7.734 - 148.0953 317.026 7.559 - 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4.0953 313.740 7.724 - 4.1953 343.625 8.156 - 4.2953 384.014 8.544 - 4.3953 431.004 9.054 - 4.4953 466.361 9.414 - 4.5953 529.992 10.090 - 4.6953 564.347 10.326 - 4.7953 617.551 10.838 - 4.8953 654.729 11.165 - 4.9953 671.598 11.339 - 5.0953 678.589 11.345 - 5.1953 681.102 11.363 - 5.2953 694.232 11.527 - 5.3953 684.376 11.409 - 5.4953 703.589 11.544 - 5.5953 676.144 11.353 - 5.6953 682.089 11.416 - 5.7953 704.626 11.611 - 5.8953 672.757 11.272 - 5.9953 678.904 11.430 - 6.0953 687.887 11.474 - 6.1953 678.199 11.425 - 6.2953 666.341 11.292 - 6.3953 682.315 11.423 - 6.4953 665.802 11.350 - 6.5953 659.633 11.268 - 6.6953 672.209 11.590 - 6.7953 651.118 11.416 - 6.8953 655.289 11.305 - 6.9953 663.824 11.256 - 7.0953 649.195 11.143 - 7.1953 648.720 11.173 - 7.2953 642.803 11.042 - 7.3953 627.012 10.977 - 7.4953 627.472 10.936 - 7.5953 621.883 10.862 - 7.6953 623.727 10.884 - 7.7953 620.607 10.864 - 7.8953 627.705 10.912 - 7.9953 624.721 10.839 - 8.0953 596.846 10.680 - 8.1953 607.465 10.727 - 8.2953 621.056 10.841 - 8.3953 574.114 10.432 - 8.4953 589.206 10.581 - 8.5953 624.425 10.863 - 8.6953 592.700 10.584 - 8.7953 601.137 10.658 - 8.8953 603.372 10.693 - 8.9953 607.306 10.727 - 9.0953 571.421 10.395 - 9.1953 575.151 10.471 - 9.2953 582.834 10.540 - 9.3953 577.496 10.436 - 9.4953 568.832 10.434 - 9.5953 577.107 10.477 - 9.6953 585.680 10.576 - 9.7953 594.853 10.759 - 9.8953 583.129 10.786 - 9.9953 571.059 10.660 - 10.0953 583.239 10.610 - 10.1953 571.627 10.429 - 10.2953 573.014 10.458 - 10.3953 565.456 10.360 - 10.4953 576.455 10.452 - 10.5953 545.717 10.149 - 10.6953 550.503 10.231 - 10.7953 551.982 10.166 - 10.8953 552.154 10.187 - 10.9953 539.787 10.069 - 11.0953 543.915 10.030 - 11.1953 550.324 10.146 - 11.2953 573.110 10.971 - 11.3953 543.593 9.906 - 11.4953 543.028 10.049 - 11.5953 536.109 10.004 - 11.6953 522.360 9.941 - 11.7953 539.550 10.068 - 11.8953 549.040 10.171 - 11.9953 532.249 10.009 - 12.0953 521.499 9.937 - 12.1953 532.480 10.015 - 12.2953 518.533 9.859 - 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16.5953 504.050 9.775 - 16.6953 511.906 9.901 - 16.7953 510.062 9.847 - 16.8953 500.521 9.764 - 16.9953 507.195 9.794 - 17.0953 499.349 9.741 - 17.1953 499.230 9.725 - 17.2953 490.389 9.610 - 17.3953 508.539 9.821 - 17.4953 510.392 9.830 - 17.5953 497.688 9.643 - 17.6953 493.610 9.682 - 17.7953 509.241 9.813 - 17.8953 484.752 9.534 - 17.9953 505.750 9.751 - 18.0953 504.347 9.772 - 18.1953 495.688 9.667 - 18.2953 508.974 9.801 - 18.3953 510.476 9.793 - 18.4953 507.718 9.817 - 18.5953 516.794 9.842 - 18.6953 511.037 9.813 - 18.7953 501.719 9.757 - 18.8953 497.058 9.703 - 18.9953 484.876 9.553 - 19.0953 517.540 9.922 - 19.1953 507.955 9.827 - 19.2953 500.832 9.772 - 19.3953 488.674 9.651 - 19.4953 501.722 10.010 - 19.5953 489.647 9.805 - 19.6953 503.628 9.806 - 19.7953 485.211 9.614 - 19.8953 487.903 9.619 - 19.9953 479.024 9.520 - 20.0953 480.329 9.523 - 20.1953 509.937 9.647 - 20.2953 510.211 10.190 - 20.3953 488.612 9.526 - 20.4953 510.408 9.564 - 20.5953 488.333 9.720 - 20.6953 535.118 9.992 - 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54.1953 453.923 9.150 - 54.2953 464.937 9.278 - 54.3953 465.265 9.316 - 54.4953 491.604 9.544 - 54.5953 543.774 10.112 - 54.6953 582.760 10.627 - 54.7953 581.999 10.645 - 54.8953 561.866 10.253 - 54.9953 517.269 9.841 - 55.0953 481.098 9.431 - 55.1953 485.179 9.501 - 55.2953 491.089 9.502 - 55.3953 468.832 9.317 - 55.4953 466.403 9.287 - 55.5953 469.626 9.278 - 55.6953 444.718 9.085 - 55.7953 450.338 9.119 - 55.8953 460.757 9.206 - 55.9953 452.002 9.115 - 56.0953 453.666 9.136 - 56.1953 457.071 9.180 - 56.2953 452.636 9.128 - 56.3953 442.884 9.005 - 56.4953 434.618 8.975 - 56.5953 454.050 9.158 - 56.6953 445.431 9.043 - 56.7953 442.966 9.031 - 56.8953 453.115 9.156 - 56.9953 454.820 9.122 - 57.0953 462.274 9.253 - 57.1953 469.418 9.305 - 57.2953 461.962 9.267 - 57.3953 454.863 9.193 - 57.4953 436.092 8.939 - 57.5953 450.066 9.183 - 57.6953 452.211 9.177 - 57.7953 428.621 8.959 - 57.8953 438.932 9.287 - 57.9953 451.118 9.292 - 58.0953 433.782 9.037 - 58.1953 446.395 9.118 - 58.2953 438.493 9.009 - 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136.1953 341.442 7.846 - 136.2953 384.744 8.288 - 136.3953 458.799 9.078 - 136.4953 571.014 10.139 - 136.5953 683.566 11.102 - 136.6953 765.549 11.683 - 136.7953 798.671 11.985 - 136.8953 828.952 12.217 - 136.9953 811.532 12.027 - 137.0953 735.610 11.512 - 137.1953 603.437 10.448 - 137.2953 506.107 9.542 - 137.3953 427.374 8.760 - 137.4953 396.948 8.461 - 137.5953 404.495 8.552 - 137.6953 438.584 8.915 - 137.7953 497.900 9.531 - 137.8953 512.757 9.832 - 137.9953 541.948 10.099 - 138.0953 552.448 10.080 - 138.1953 543.294 9.872 - 138.2953 514.799 9.679 - 138.3953 477.976 9.264 - 138.4953 452.011 9.013 - 138.5953 403.199 8.508 - 138.6953 385.130 8.304 - 138.7953 366.425 8.077 - 138.8953 337.500 7.751 - 138.9953 326.773 7.651 - 139.0953 310.715 7.440 - 139.1953 309.477 7.396 - 139.2953 287.225 7.190 - 139.3953 278.422 7.013 - 139.4953 288.198 7.189 - 139.5953 286.619 7.099 - 139.6953 280.765 7.095 - 139.7953 285.839 7.157 - 139.8953 293.777 7.215 - 139.9953 303.997 7.360 - 140.0953 323.543 7.592 - 140.1953 343.877 7.858 - 140.2953 378.145 8.188 - 140.3953 415.414 8.649 - 140.4953 449.321 8.968 - 140.5953 458.586 9.069 - 140.6953 488.512 9.393 - 140.7953 495.585 9.435 - 140.8953 480.261 9.305 - 140.9953 441.360 9.013 - 141.0953 444.477 9.124 - 141.1953 457.554 9.265 - 141.2953 451.825 9.066 - 141.3953 481.815 9.279 - 141.4953 505.758 9.546 - 141.5953 518.882 9.620 - 141.6953 542.208 9.866 - 141.7953 554.062 9.975 - 141.8953 514.532 9.568 - 141.9953 494.472 9.348 - 142.0953 438.722 8.851 - 142.1953 440.624 8.877 - 142.2953 418.908 8.640 - 142.3953 461.108 9.012 - 142.4953 449.078 8.967 - 142.5953 518.365 9.609 - 142.6953 546.781 9.848 - 142.7953 573.882 10.081 - 142.8953 599.549 10.331 - 142.9953 608.865 10.411 - 143.0953 593.010 10.233 - 143.1953 566.715 10.051 - 143.2953 534.693 9.749 - 143.3953 503.362 9.464 - 143.4953 506.450 9.475 - 143.5953 476.858 9.213 - 143.6953 485.785 9.361 - 143.7953 469.359 9.257 - 143.8953 500.152 9.128 - 143.9953 501.574 9.649 - 144.0953 491.966 9.358 - 144.1953 458.368 9.162 - 144.2953 447.349 9.097 - 144.3953 409.186 8.776 - 144.4953 387.419 8.424 - 144.5953 354.884 7.990 - 144.6953 339.388 7.796 - 144.7953 327.043 7.664 - 144.8953 316.460 7.513 - 144.9953 309.868 7.441 - 145.0953 298.962 7.296 - 145.1953 294.768 7.265 - 145.2953 307.149 7.365 - 145.3953 288.040 7.170 - 145.4953 290.524 7.194 - 145.5953 280.740 6.524 - 145.6953 349.527 9.602 - 145.7953 281.161 6.549 - 145.8953 316.287 7.488 - 145.9953 293.935 7.214 - 146.0953 320.211 7.545 - 146.1953 325.918 7.621 - 146.2953 334.278 7.712 - 146.3953 339.335 7.708 - 146.4953 348.418 7.919 - 146.5953 374.296 8.148 - 146.6953 359.170 7.985 - 146.7953 363.920 8.083 - 146.8953 381.700 8.251 - 146.9953 394.247 8.400 - 147.0953 388.877 8.342 - 147.1953 380.256 8.251 - 147.2953 387.991 8.339 - 147.3953 377.035 8.275 - 147.4953 392.964 8.590 - 147.5953 379.803 8.407 - 147.6953 372.989 8.266 - 147.7953 343.531 7.838 - 147.8953 341.791 7.862 - 147.9953 332.170 7.683 - 148.0953 330.063 7.709 - 148.1953 313.176 7.448 - 148.2953 302.106 7.382 - 148.3953 290.713 7.187 - 148.4953 292.228 7.313 - 148.5953 294.944 7.022 - 148.6953 276.437 7.147 - 148.7953 278.500 7.234 - 148.8953 286.204 6.755 - 148.9953 280.064 7.070 - 149.0953 293.414 7.363 - 149.1953 286.402 6.979 - 149.2953 298.022 7.211 - 149.3953 315.877 7.468 - 149.4953 316.092 7.397 - 149.5953 326.572 7.480 - 149.6953 327.232 7.763 - 149.7953 332.145 7.666 - 149.8953 322.205 7.315 - 149.9953 323.854 7.970 - 150.0953 316.667 7.025 - 150.1953 311.860 8.210 - 150.2953 314.030 7.104 - 150.3953 306.694 7.454 - 150.4953 298.094 7.303 - 150.5953 286.751 7.198 - 150.6953 278.204 6.527 - 150.7953 0.000 0.000 - 150.8953 0.000 0.000 diff --git a/docs/docs/tutorials/_data/all594697.dat b/docs/docs/tutorials/_data/all594697.dat deleted file mode 100755 index 7ead8e22..00000000 --- a/docs/docs/tutorials/_data/all594697.dat +++ /dev/null @@ -1,1513 +0,0 @@ -XYDATA Co2SiO4 8mmV 1.87A HiRes FullBeam 500K CF ROC -INTER 1 1 0 0.100000 -TEMP 61.3970 60.9880 61.0020 -! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 -! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 -! Monitor/counts, Counting time/sec: 100000. 62.5111 - 0.0953 4078.958 27.953 - 0.1953 4318.312 29.231 - 0.2953 4288.890 29.396 - 0.3953 4177.000 28.824 - 0.4953 3919.492 27.717 - 0.5953 3471.839 25.877 - 0.6953 3076.150 24.290 - 0.7953 2637.954 22.552 - 0.8953 2276.749 20.883 - 0.9953 1964.862 19.449 - 1.0953 1636.187 17.693 - 1.1953 1333.970 15.944 - 1.2953 1047.005 14.151 - 1.3953 786.951 12.257 - 1.4953 566.096 10.389 - 1.5953 443.898 9.176 - 1.6953 375.005 8.479 - 1.7953 342.696 8.100 - 1.8953 332.888 7.953 - 1.9953 307.522 7.648 - 2.0953 296.975 7.536 - 2.1953 290.438 7.447 - 2.2953 298.309 7.524 - 2.3953 286.993 7.393 - 2.4953 279.400 7.325 - 2.5953 262.691 7.031 - 2.6953 269.685 7.218 - 2.7953 256.278 6.983 - 2.8953 252.393 6.957 - 2.9953 259.742 7.051 - 3.0953 241.858 6.816 - 3.1953 243.843 6.840 - 3.2953 243.995 6.833 - 3.3953 226.591 6.644 - 3.4953 245.945 7.018 - 3.5953 237.551 6.895 - 3.6953 235.850 6.789 - 3.7953 232.506 6.698 - 3.8953 270.519 7.207 - 3.9953 284.305 7.393 - 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140.1953 347.054 7.890 - 140.2953 373.617 8.134 - 140.3953 412.937 8.618 - 140.4953 449.855 8.968 - 140.5953 458.216 9.060 - 140.6953 478.724 9.293 - 140.7953 467.711 9.160 - 140.8953 459.872 9.100 - 140.9953 454.441 9.140 - 141.0953 449.185 9.167 - 141.1953 451.570 9.198 - 141.2953 461.461 9.156 - 141.3953 482.666 9.282 - 141.4953 521.354 9.686 - 141.5953 518.616 9.612 - 141.6953 526.670 9.718 - 141.7953 531.147 9.761 - 141.8953 508.405 9.505 - 141.9953 490.701 9.307 - 142.0953 466.922 9.126 - 142.1953 423.657 8.699 - 142.2953 421.433 8.660 - 142.3953 449.820 8.896 - 142.4953 458.022 9.051 - 142.5953 509.735 9.523 - 142.6953 549.493 9.866 - 142.7953 577.971 10.110 - 142.8953 597.052 10.303 - 142.9953 613.472 10.444 - 143.0953 594.064 10.236 - 143.1953 578.682 10.151 - 143.2953 553.411 9.912 - 143.3953 525.337 9.662 - 143.4953 499.821 9.407 - 143.5953 482.689 9.264 - 143.6953 466.458 9.167 - 143.7953 487.949 9.433 - 143.8953 489.898 9.029 - 143.9953 490.215 9.534 - 144.0953 478.216 9.220 - 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136.2953 389.260 8.329 - 136.3953 450.304 8.986 - 136.4953 570.941 10.129 - 136.5953 648.193 10.802 - 136.6953 751.251 11.563 - 136.7953 821.375 12.144 - 136.8953 825.924 12.184 - 136.9953 791.464 11.867 - 137.0953 705.034 11.261 - 137.1953 598.617 10.397 - 137.2953 486.380 9.347 - 137.3953 422.163 8.699 - 137.4953 402.937 8.517 - 137.5953 430.715 8.818 - 137.6953 459.015 9.113 - 137.7953 497.417 9.518 - 137.8953 541.065 10.091 - 137.9953 544.221 10.111 - 138.0953 575.567 10.280 - 138.1953 528.399 9.727 - 138.2953 507.562 9.602 - 138.3953 466.224 9.142 - 138.4953 429.703 8.780 - 138.5953 412.733 8.600 - 138.6953 381.077 8.253 - 138.7953 354.954 7.943 - 138.8953 330.170 7.660 - 138.9953 332.122 7.707 - 139.0953 310.542 7.432 - 139.1953 301.359 7.292 - 139.2953 292.309 7.247 - 139.3953 288.537 7.134 - 139.4953 298.098 7.306 - 139.5953 288.766 7.120 - 139.6953 298.376 7.308 - 139.7953 290.902 7.214 - 139.8953 304.605 7.340 - 139.9953 305.082 7.367 - 140.0953 321.035 7.556 - 140.1953 351.184 7.934 - 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144.2953 433.100 8.944 - 144.3953 421.461 8.899 - 144.4953 396.822 8.519 - 144.5953 356.436 8.000 - 144.6953 349.901 7.910 - 144.7953 332.944 7.726 - 144.8953 324.296 7.600 - 144.9953 318.087 7.533 - 145.0953 309.126 7.413 - 145.1953 297.307 7.291 - 145.2953 304.156 7.323 - 145.3953 289.511 7.182 - 145.4953 292.342 7.210 - 145.5953 271.329 6.408 - 145.6953 330.221 9.325 - 145.7953 293.939 6.691 - 145.8953 299.988 7.286 - 145.9953 316.075 7.475 - 146.0953 303.150 7.335 - 146.1953 327.855 7.637 - 146.2953 340.995 7.782 - 146.3953 364.641 7.984 - 146.4953 346.927 7.895 - 146.5953 349.210 7.864 - 146.6953 361.573 8.005 - 146.7953 362.404 8.059 - 146.8953 375.529 8.177 - 146.9953 396.436 8.416 - 147.0953 383.211 8.274 - 147.1953 381.754 8.260 - 147.2953 390.553 8.359 - 147.3953 390.361 8.413 - 147.4953 395.108 8.606 - 147.5953 375.625 8.353 - 147.6953 371.073 8.238 - 147.7953 355.271 7.964 - 147.8953 335.791 7.786 - 147.9953 329.120 7.642 - 148.0953 311.695 7.485 - 148.1953 318.482 7.505 - 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Monitor/counts, Counting time/sec: 100000. 62.5111 - 0.0953 4113.084 28.068 - 0.1953 4291.026 29.137 - 0.2953 4310.680 29.469 - 0.3953 4180.421 28.834 - 0.4953 3952.483 27.832 - 0.5953 3485.840 25.927 - 0.6953 3065.768 24.247 - 0.7953 2642.229 22.569 - 0.8953 2264.570 20.826 - 0.9953 1904.343 19.146 - 1.0953 1618.941 17.598 - 1.1953 1337.222 15.962 - 1.2953 1053.943 14.197 - 1.3953 774.435 12.159 - 1.4953 581.278 10.527 - 1.5953 427.330 9.003 - 1.6953 374.572 8.474 - 1.7953 342.268 8.094 - 1.8953 330.942 7.929 - 1.9953 318.897 7.787 - 2.0953 298.084 7.549 - 2.1953 297.086 7.531 - 2.2953 280.043 7.289 - 2.3953 283.906 7.353 - 2.4953 273.599 7.248 - 2.5953 270.564 7.135 - 2.6953 265.397 7.160 - 2.7953 254.911 6.964 - 2.8953 253.510 6.972 - 2.9953 248.024 6.890 - 3.0953 244.517 6.853 - 3.1953 238.435 6.763 - 3.2953 247.218 6.878 - 3.3953 238.454 6.816 - 3.4953 238.096 6.905 - 3.5953 246.331 7.021 - 3.6953 249.506 6.982 - 3.7953 254.294 7.005 - 3.8953 261.262 7.082 - 3.9953 282.920 7.374 - 4.0953 300.742 7.561 - 4.1953 349.366 8.223 - 4.2953 378.421 8.481 - 4.3953 424.068 8.980 - 4.4953 467.977 9.430 - 4.5953 523.737 10.029 - 4.6953 585.964 10.521 - 4.7953 620.470 10.862 - 4.8953 645.077 11.081 - 4.9953 674.143 11.359 - 5.0953 688.315 11.424 - 5.1953 688.548 11.424 - 5.2953 698.878 11.565 - 5.3953 684.998 11.413 - 5.4953 714.811 11.634 - 5.5953 668.953 11.291 - 5.6953 702.397 11.583 - 5.7953 679.420 11.400 - 5.8953 693.588 11.444 - 5.9953 696.472 11.576 - 6.0953 700.382 11.577 - 6.1953 683.451 11.468 - 6.2953 695.489 11.536 - 6.3953 680.265 11.404 - 6.4953 670.312 11.387 - 6.5953 642.175 11.117 - 6.6953 668.676 11.558 - 6.7953 671.005 11.588 - 6.8953 654.766 11.299 - 6.9953 654.910 11.179 - 7.0953 629.360 10.971 - 7.1953 630.113 11.011 - 7.2953 631.482 10.943 - 7.3953 631.306 11.013 - 7.4953 619.530 10.866 - 7.5953 613.409 10.786 - 7.6953 613.154 10.790 - 7.7953 626.189 10.912 - 7.8953 629.475 10.926 - 7.9953 626.664 10.855 - 8.0953 610.678 10.802 - 8.1953 604.880 10.703 - 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136.1953 347.019 7.907 - 136.2953 420.053 8.658 - 136.3953 457.822 9.066 - 136.4953 558.815 10.027 - 136.5953 672.907 11.012 - 136.6953 735.712 11.449 - 136.7953 825.010 12.177 - 136.8953 829.027 12.214 - 136.9953 784.528 11.822 - 137.0953 711.603 11.320 - 137.1953 593.876 10.362 - 137.2953 489.274 9.380 - 137.3953 428.211 8.766 - 137.4953 390.594 8.391 - 137.5953 401.918 8.523 - 137.6953 465.700 9.184 - 137.7953 501.451 9.562 - 137.8953 505.872 9.763 - 137.9953 549.922 10.170 - 138.0953 550.667 10.060 - 138.1953 525.953 9.710 - 138.2953 526.153 9.782 - 138.3953 470.347 9.187 - 138.4953 448.164 8.972 - 138.5953 394.357 8.412 - 138.6953 387.599 8.328 - 138.7953 342.007 7.801 - 138.8953 345.677 7.842 - 138.9953 331.785 7.708 - 139.0953 321.230 7.563 - 139.1953 297.285 7.247 - 139.2953 296.962 7.308 - 139.3953 281.092 7.045 - 139.4953 296.286 7.287 - 139.5953 284.172 7.067 - 139.6953 307.144 7.419 - 139.7953 274.925 7.017 - 139.8953 305.130 7.351 - 139.9953 308.460 7.412 - 140.0953 303.586 7.352 - 140.1953 349.610 7.921 - 140.2953 385.378 8.263 - 140.3953 407.619 8.565 - 140.4953 433.318 8.805 - 140.5953 458.508 9.066 - 140.6953 480.474 9.312 - 140.7953 464.238 9.129 - 140.8953 468.095 9.184 - 140.9953 457.491 9.174 - 141.0953 437.486 9.050 - 141.1953 453.734 9.223 - 141.2953 440.659 8.950 - 141.3953 482.616 9.285 - 141.4953 503.132 9.519 - 141.5953 537.672 9.790 - 141.6953 541.365 9.856 - 141.7953 544.593 9.887 - 141.8953 502.147 9.449 - 141.9953 491.544 9.318 - 142.0953 467.755 9.137 - 142.1953 445.741 8.926 - 142.2953 424.374 8.693 - 142.3953 467.541 9.072 - 142.4953 457.956 9.053 - 142.5953 518.786 9.610 - 142.6953 552.858 9.899 - 142.7953 581.526 10.145 - 142.8953 599.568 10.328 - 142.9953 616.711 10.475 - 143.0953 591.265 10.216 - 143.1953 582.794 10.190 - 143.2953 537.059 9.768 - 143.3953 521.580 9.631 - 143.4953 498.722 9.400 - 143.5953 492.785 9.363 - 143.6953 489.120 9.391 - 143.7953 493.189 9.486 - 143.8953 498.039 9.107 - 143.9953 498.137 9.613 - 144.0953 495.426 9.388 - 144.1953 480.998 9.383 - 144.2953 466.336 9.286 - 144.3953 430.411 8.998 - 144.4953 391.414 8.465 - 144.5953 359.901 8.044 - 144.6953 345.107 7.860 - 144.7953 325.602 7.645 - 144.8953 313.963 7.482 - 144.9953 326.313 7.634 - 145.0953 306.986 7.391 - 145.1953 288.513 7.186 - 145.2953 292.670 7.188 - 145.3953 275.385 7.008 - 145.4953 288.935 7.172 - 145.5953 277.854 6.488 - 145.6953 328.223 9.302 - 145.7953 287.563 6.622 - 145.8953 306.181 7.366 - 145.9953 305.103 7.348 - 146.0953 310.608 7.429 - 146.1953 330.190 7.668 - 146.2953 323.950 7.589 - 146.3953 336.693 7.676 - 146.4953 343.724 7.863 - 146.5953 352.446 7.905 - 146.6953 359.678 7.989 - 146.7953 384.540 8.307 - 146.8953 380.951 8.241 - 146.9953 404.404 8.505 - 147.0953 384.722 8.295 - 147.1953 402.956 8.491 - 147.2953 385.802 8.313 - 147.3953 407.514 8.601 - 147.4953 399.126 8.654 - 147.5953 370.100 8.296 - 147.6953 378.092 8.320 - 147.7953 363.903 8.065 - 147.8953 346.301 7.911 - 147.9953 331.273 7.671 - 148.0953 315.112 7.530 - 148.1953 304.675 7.344 - 148.2953 297.067 7.318 - 148.3953 293.393 7.218 - 148.4953 286.940 7.244 - 148.5953 284.078 6.890 - 148.6953 282.380 7.222 - 148.7953 282.291 7.281 - 148.8953 275.680 6.628 - 148.9953 280.621 7.075 - 149.0953 289.553 7.312 - 149.1953 300.188 7.143 - 149.2953 313.035 7.389 - 149.3953 314.463 7.449 - 149.4953 328.032 7.533 - 149.5953 327.074 7.484 - 149.6953 330.915 7.804 - 149.7953 328.773 7.625 - 149.8953 349.925 7.621 - 149.9953 315.433 7.864 - 150.0953 320.073 7.061 - 150.1953 329.625 8.438 - 150.2953 329.923 7.280 - 150.3953 311.957 7.515 - 150.4953 313.852 7.492 - 150.5953 299.600 7.356 - 150.6953 282.641 6.577 - 150.7953 0.000 0.000 - 150.8953 0.000 0.000 diff --git a/docs/docs/tutorials/_data/all594701.dat b/docs/docs/tutorials/_data/all594701.dat deleted file mode 100755 index 210239fd..00000000 --- a/docs/docs/tutorials/_data/all594701.dat +++ /dev/null @@ -1,1513 +0,0 @@ -XYDATA Co2SiO4 8mmV 1.87A HiRes FullBeam 500K CF ROC -INTER 1 1 0 0.100000 -TEMP 65.2420 64.9830 65.0020 -! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 -! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 -! Monitor/counts, Counting time/sec: 100000. 62.5111 - 0.0953 4101.010 28.059 - 0.1953 4344.093 29.350 - 0.2953 4291.283 29.436 - 0.3953 4187.213 28.890 - 0.4953 3877.861 27.599 - 0.5953 3501.756 26.016 - 0.6953 3132.383 24.537 - 0.7953 2673.407 22.728 - 0.8953 2286.463 20.950 - 0.9953 1980.488 19.548 - 1.0953 1670.592 17.897 - 1.1953 1320.423 15.880 - 1.2953 1032.778 14.070 - 1.3953 788.841 12.285 - 1.4953 578.596 10.515 - 1.5953 442.574 9.173 - 1.6953 375.046 8.489 - 1.7953 352.651 8.226 - 1.8953 313.982 7.732 - 1.9953 314.860 7.747 - 2.0953 307.780 7.680 - 2.1953 289.150 7.439 - 2.2953 282.969 7.336 - 2.3953 283.984 7.362 - 2.4953 278.655 7.323 - 2.5953 276.657 7.223 - 2.6953 268.911 7.215 - 2.7953 273.241 7.218 - 2.8953 259.285 7.059 - 2.9953 246.097 6.871 - 3.0953 252.013 6.966 - 3.1953 237.057 6.751 - 3.2953 234.733 6.709 - 3.3953 233.724 6.755 - 3.4953 245.873 7.025 - 3.5953 232.443 6.828 - 3.6953 242.435 6.890 - 3.7953 260.489 7.098 - 3.8953 258.587 7.054 - 3.9953 292.244 7.503 - 4.0953 320.879 7.819 - 4.1953 355.019 8.299 - 4.2953 381.957 8.530 - 4.3953 431.333 9.067 - 4.4953 469.812 9.459 - 4.5953 524.167 10.045 - 4.6953 587.875 10.550 - 4.7953 631.425 10.970 - 4.8953 672.509 11.327 - 4.9953 671.850 11.353 - 5.0953 683.430 11.397 - 5.1953 675.875 11.331 - 5.2953 697.794 11.569 - 5.3953 686.569 11.440 - 5.4953 682.279 11.379 - 5.5953 690.550 11.485 - 5.6953 688.877 11.484 - 5.7953 677.717 11.399 - 5.8953 694.799 11.467 - 5.9953 687.266 11.512 - 6.0953 647.118 11.141 - 6.1953 687.911 11.518 - 6.2953 686.916 11.477 - 6.3953 672.432 11.352 - 6.4953 662.926 11.337 - 6.5953 669.116 11.361 - 6.6953 659.793 11.494 - 6.7953 656.893 11.479 - 6.8953 659.786 11.355 - 6.9953 626.183 10.944 - 7.0953 650.552 11.167 - 7.1953 675.153 11.411 - 7.2953 634.070 10.978 - 7.3953 645.080 11.145 - 7.4953 643.304 11.085 - 7.5953 620.901 10.865 - 7.6953 629.219 10.943 - 7.7953 611.609 10.797 - 7.8953 625.974 10.908 - 7.9953 615.471 10.770 - 8.0953 615.718 10.859 - 8.1953 607.975 10.743 - 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Monitor/counts, Counting time/sec: 100000. 62.5111 - 0.0953 4087.348 28.025 - 0.1953 4268.748 29.108 - 0.2953 4348.239 29.644 - 0.3953 4204.288 28.963 - 0.4953 3862.013 27.556 - 0.5953 3477.742 25.939 - 0.6953 3091.822 24.389 - 0.7953 2659.460 22.679 - 0.8953 2250.164 20.793 - 0.9953 1957.807 19.444 - 1.0953 1613.993 17.600 - 1.1953 1367.921 16.171 - 1.2953 1046.598 14.170 - 1.3953 770.996 12.151 - 1.4953 568.613 10.428 - 1.5953 433.849 9.086 - 1.6953 379.437 8.542 - 1.7953 336.070 8.034 - 1.8953 331.629 7.950 - 1.9953 323.744 7.859 - 2.0953 313.441 7.754 - 2.1953 287.503 7.421 - 2.2953 296.185 7.509 - 2.3953 272.206 7.211 - 2.4953 272.168 7.240 - 2.5953 272.381 7.170 - 2.6953 263.926 7.151 - 2.7953 252.487 6.942 - 2.8953 249.515 6.928 - 2.9953 259.585 7.060 - 3.0953 238.556 6.780 - 3.1953 250.567 6.944 - 3.2953 237.449 6.751 - 3.3953 241.962 6.877 - 3.4953 241.478 6.965 - 3.5953 246.122 7.029 - 3.6953 253.254 7.046 - 3.7953 241.942 6.843 - 3.8953 259.792 7.073 - 3.9953 276.501 7.302 - 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136.1953 355.099 8.009 - 136.2953 392.630 8.380 - 136.3953 453.545 9.035 - 136.4953 560.187 10.052 - 136.5953 650.887 10.844 - 136.6953 754.133 11.606 - 136.7953 803.426 12.032 - 136.8953 841.707 12.322 - 136.9953 787.346 11.858 - 137.0953 714.072 11.353 - 137.1953 578.474 10.239 - 137.2953 492.098 9.418 - 137.3953 428.002 8.775 - 137.4953 392.094 8.417 - 137.5953 394.023 8.449 - 137.6953 450.131 9.041 - 137.7953 471.229 9.281 - 137.8953 520.340 9.913 - 137.9953 531.469 10.010 - 138.0953 543.724 10.009 - 138.1953 550.074 9.942 - 138.2953 528.721 9.818 - 138.3953 478.880 9.282 - 138.4953 433.411 8.834 - 138.5953 410.800 8.596 - 138.6953 380.474 8.261 - 138.7953 365.155 8.071 - 138.8953 340.815 7.796 - 138.9953 329.007 7.685 - 139.0953 308.802 7.424 - 139.1953 300.672 7.297 - 139.2953 294.624 7.289 - 139.3953 285.147 7.104 - 139.4953 285.147 7.158 - 139.5953 294.036 7.197 - 139.6953 285.070 7.156 - 139.7953 290.871 7.227 - 139.8953 305.346 7.363 - 139.9953 309.753 7.436 - 140.0953 327.370 7.644 - 140.1953 346.868 7.900 - 140.2953 381.704 8.234 - 140.3953 399.956 8.494 - 140.4953 440.840 8.892 - 140.5953 458.195 9.074 - 140.6953 466.810 9.190 - 140.7953 479.960 9.294 - 140.8953 466.895 9.183 - 140.9953 463.225 9.242 - 141.0953 451.889 9.209 - 141.1953 455.035 9.248 - 141.2953 440.647 8.961 - 141.3953 493.115 9.396 - 141.4953 510.326 9.598 - 141.5953 532.019 9.751 - 141.6953 541.974 9.874 - 141.7953 537.110 9.831 - 141.8953 528.166 9.703 - 141.9953 491.157 9.325 - 142.0953 473.557 9.204 - 142.1953 430.345 8.781 - 142.2953 423.272 8.693 - 142.3953 454.566 8.956 - 142.4953 453.337 9.018 - 142.5953 505.956 9.502 - 142.6953 555.459 9.935 - 142.7953 590.229 10.233 - 142.8953 596.401 10.313 - 142.9953 620.722 10.522 - 143.0953 575.018 10.086 - 143.1953 587.976 10.248 - 143.2953 553.520 9.929 - 143.3953 511.269 9.547 - 143.4953 488.575 9.315 - 143.5953 486.145 9.311 - 143.6953 474.772 9.263 - 143.7953 490.008 9.467 - 143.8953 500.764 9.143 - 143.9953 497.127 9.615 - 144.0953 491.291 9.360 - 144.1953 470.982 9.296 - 144.2953 449.864 9.132 - 144.3953 429.958 9.004 - 144.4953 381.909 8.372 - 144.5953 376.290 8.235 - 144.6953 354.571 7.976 - 144.7953 333.242 7.744 - 144.8953 320.456 7.568 - 144.9953 310.454 7.455 - 145.0953 291.852 7.216 - 145.1953 280.065 7.089 - 145.2953 287.014 7.127 - 145.3953 290.910 7.212 - 145.4953 284.466 7.125 - 145.5953 285.526 6.585 - 145.6953 345.692 9.558 - 145.7953 279.857 6.540 - 145.8953 291.825 7.200 - 145.9953 303.367 7.336 - 146.0953 296.399 7.266 - 146.1953 334.751 7.731 - 146.2953 338.120 7.763 - 146.3953 341.030 7.735 - 146.4953 347.995 7.921 - 146.5953 355.267 7.946 - 146.6953 364.120 8.048 - 146.7953 381.524 8.284 - 146.8953 382.601 8.269 - 146.9953 376.875 8.220 - 147.0953 396.429 8.431 - 147.1953 380.257 8.259 - 147.2953 389.803 8.366 - 147.3953 393.040 8.457 - 147.4953 396.906 8.641 - 147.5953 392.086 8.550 - 147.6953 389.303 8.453 - 147.7953 352.427 7.946 - 147.8953 350.052 7.964 - 147.9953 336.362 7.739 - 148.0953 327.077 7.682 - 148.1953 318.030 7.513 - 148.2953 293.637 7.284 - 148.3953 284.493 7.117 - 148.4953 276.087 7.114 - 148.5953 287.289 6.937 - 148.6953 282.888 7.237 - 148.7953 278.462 7.241 - 148.8953 284.827 6.745 - 148.9953 284.889 7.138 - 149.0953 290.449 7.333 - 149.1953 295.298 7.094 - 149.2953 301.384 7.259 - 149.3953 312.580 7.436 - 149.4953 304.022 7.261 - 149.5953 316.713 7.373 - 149.6953 317.328 7.651 - 149.7953 336.853 7.728 - 149.8953 337.298 7.492 - 149.9953 335.675 8.122 - 150.0953 331.637 7.196 - 150.1953 325.017 8.389 - 150.2953 314.623 7.118 - 150.3953 318.534 7.604 - 150.4953 290.945 7.222 - 150.5953 293.633 7.291 - 150.6953 295.307 6.731 - 150.7953 0.000 0.000 - 150.8953 0.000 0.000 diff --git a/docs/docs/tutorials/_data/all594703.dat b/docs/docs/tutorials/_data/all594703.dat deleted file mode 100755 index 434748b6..00000000 --- a/docs/docs/tutorials/_data/all594703.dat +++ /dev/null @@ -1,1513 +0,0 @@ -XYDATA Co2SiO4 8mmV 1.87A HiRes FullBeam 500K CF ROC -INTER 1 1 0 0.100000 -TEMP 67.1860 66.9540 67.0020 -! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 -! d20 23-Apr-08 09:22:09 User Sazono L.C.Hansen Run 594842*d20_2008_04_5880 -! Monitor/counts, Counting time/sec: 100000. 62.5111 - 0.0953 4097.114 28.057 - 0.1953 4284.586 29.160 - 0.2953 4285.348 29.428 - 0.3953 4222.213 29.023 - 0.4953 3886.783 27.642 - 0.5953 3509.307 26.055 - 0.6953 3109.398 24.457 - 0.7953 2637.141 22.583 - 0.8953 2281.637 20.937 - 0.9953 1960.890 19.459 - 1.0953 1628.990 17.680 - 1.1953 1329.549 15.941 - 1.2953 1039.008 14.118 - 1.3953 787.198 12.278 - 1.4953 581.563 10.546 - 1.5953 426.001 9.003 - 1.6953 368.431 8.417 - 1.7953 355.057 8.257 - 1.8953 315.387 7.753 - 1.9953 320.466 7.819 - 2.0953 318.207 7.812 - 2.1953 311.430 7.723 - 2.2953 304.153 7.609 - 2.3953 288.425 7.422 - 2.4953 271.948 7.237 - 2.5953 263.476 7.052 - 2.6953 273.012 7.273 - 2.7953 250.552 6.915 - 2.8953 249.682 6.930 - 2.9953 251.105 6.943 - 3.0953 238.339 6.777 - 3.1953 246.112 6.882 - 3.2953 238.001 6.759 - 3.3953 231.962 6.733 - 3.4953 242.660 6.982 - 3.5953 247.704 7.051 - 3.6953 234.790 6.783 - 3.7953 243.080 6.859 - 3.8953 267.088 7.172 - 3.9953 286.505 7.432 - 4.0953 299.010 7.551 - 4.1953 340.744 8.134 - 4.2953 376.361 8.471 - 4.3953 426.348 9.018 - 4.4953 482.977 9.595 - 4.5953 516.315 9.973 - 4.6953 606.750 10.723 - 4.7953 634.239 10.999 - 4.8953 652.440 11.161 - 4.9953 668.567 11.330 - 5.0953 675.245 11.333 - 5.1953 674.725 11.326 - 5.2953 706.246 11.644 - 5.3953 702.214 11.574 - 5.4953 666.696 11.253 - 5.5953 677.546 11.381 - 5.6953 683.699 11.446 - 5.7953 709.181 11.665 - 5.8953 678.134 11.334 - 5.9953 687.451 11.518 - 6.0953 694.506 11.546 - 6.1953 696.012 11.591 - 6.2953 684.031 11.458 - 6.3953 691.215 11.514 - 6.4953 665.418 11.363 - 6.5953 646.113 11.168 - 6.6953 673.371 11.617 - 6.7953 650.611 11.428 - 6.8953 651.138 11.285 - 6.9953 651.020 11.163 - 7.0953 630.943 11.002 - 7.1953 645.596 11.163 - 7.2953 641.066 11.043 - 7.3953 641.568 11.120 - 7.4953 620.892 10.895 - 7.5953 620.084 10.862 - 7.6953 612.783 10.804 - 7.7953 639.403 11.044 - 7.8953 620.785 10.868 - 7.9953 614.473 10.765 - 8.0953 615.079 10.858 - 8.1953 604.679 10.718 - 8.2953 602.368 10.692 - 8.3953 609.259 10.762 - 8.4953 598.744 10.682 - 8.5953 589.846 10.574 - 8.6953 591.398 10.588 - 8.7953 591.328 10.586 - 8.8953 612.360 10.788 - 8.9953 587.029 10.562 - 9.0953 581.817 10.504 - 9.1953 588.881 10.611 - 9.2953 572.108 10.457 - 9.3953 578.427 10.460 - 9.4953 557.628 10.346 - 9.5953 558.374 10.321 - 9.6953 582.411 10.561 - 9.7953 576.484 10.607 - 9.8953 556.612 10.553 - 9.9953 553.164 10.506 - 10.0953 558.030 10.393 - 10.1953 561.842 10.355 - 10.2953 555.347 10.311 - 10.3953 547.874 10.213 - 10.4953 557.987 10.298 - 10.5953 541.251 10.123 - 10.6953 559.552 10.330 - 10.7953 544.202 10.109 - 10.8953 556.785 10.244 - 10.9953 536.277 10.051 - 11.0953 548.287 10.085 - 11.1953 531.852 9.989 - 11.2953 528.220 10.548 - 11.3953 542.465 9.911 - 11.4953 526.331 9.908 - 11.5953 535.803 10.015 - 11.6953 512.308 9.859 - 11.7953 539.807 10.085 - 11.8953 525.881 9.969 - 11.9953 526.441 9.968 - 12.0953 524.733 9.983 - 12.1953 532.146 10.026 - 12.2953 528.888 9.972 - 12.3953 530.192 10.076 - 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144.1953 466.646 9.250 - 144.2953 452.728 9.158 - 144.3953 423.651 8.935 - 144.4953 395.978 8.522 - 144.5953 366.680 8.126 - 144.6953 339.633 7.804 - 144.7953 323.674 7.629 - 144.8953 316.856 7.523 - 144.9953 315.090 7.509 - 145.0953 304.867 7.372 - 145.1953 302.673 7.367 - 145.2953 309.126 7.394 - 145.3953 283.752 7.121 - 145.4953 281.072 7.080 - 145.5953 277.599 6.491 - 145.6953 316.660 9.145 - 145.7953 279.221 6.531 - 145.8953 305.316 7.362 - 145.9953 302.464 7.323 - 146.0953 319.722 7.544 - 146.1953 325.255 7.618 - 146.2953 320.439 7.555 - 146.3953 342.918 7.754 - 146.4953 354.083 7.988 - 146.5953 349.710 7.881 - 146.6953 367.268 8.080 - 146.7953 375.886 8.220 - 146.8953 375.747 8.192 - 146.9953 386.136 8.318 - 147.0953 399.762 8.464 - 147.1953 380.194 8.255 - 147.2953 395.299 8.422 - 147.3953 404.979 8.582 - 147.4953 389.319 8.555 - 147.5953 371.704 8.322 - 147.6953 375.108 8.295 - 147.7953 357.935 8.006 - 147.8953 343.850 7.891 - 147.9953 346.474 7.852 - 148.0953 323.621 7.638 - 148.1953 313.036 7.451 - 148.2953 313.146 7.520 - 148.3953 292.680 7.216 - 148.4953 279.028 7.150 - 148.5953 277.726 6.819 - 148.6953 281.597 7.218 - 148.7953 284.121 7.312 - 148.8953 285.445 6.751 - 148.9953 294.365 7.253 - 149.0953 298.039 7.426 - 149.1953 296.984 7.111 - 149.2953 300.668 7.248 - 149.3953 307.428 7.372 - 149.4953 325.159 7.507 - 149.5953 316.511 7.369 - 149.6953 330.409 7.805 - 149.7953 329.725 7.643 - 149.8953 343.905 7.562 - 149.9953 323.277 7.968 - 150.0953 324.869 7.120 - 150.1953 310.302 8.194 - 150.2953 323.439 7.214 - 150.3953 305.627 7.445 - 150.4953 302.770 7.365 - 150.5953 292.541 7.275 - 150.6953 289.597 6.663 - 150.7953 0.000 0.000 - 150.8953 0.000 0.000 diff --git a/src/easydiffraction/project/project.py b/src/easydiffraction/project/project.py index ff72271b..e673e6d6 100644 --- a/src/easydiffraction/project/project.py +++ b/src/easydiffraction/project/project.py @@ -174,7 +174,7 @@ def save(self) -> None: # Save structures sm_dir = self._info.path / 'structures' sm_dir.mkdir(parents=True, exist_ok=True) - console.print('├── 📁 structures') + console.print('├── 📁 structures/') for structure in self.structures.values(): file_name: str = f'{structure.name}.cif' file_path = sm_dir / file_name @@ -185,7 +185,7 @@ def save(self) -> None: # Save experiments expt_dir = self._info.path / 'experiments' expt_dir.mkdir(parents=True, exist_ok=True) - console.print('├── 📁 experiments') + console.print('├── 📁 experiments/') for experiment in self.experiments.values(): file_name: str = f'{experiment.name}.cif' file_path = expt_dir / file_name From 57e0b9fa47bc181da37dac279f453c965484a3e3 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Sun, 29 Mar 2026 15:36:23 +0200 Subject: [PATCH 10/29] Initial implementation of plotting parameter evolution --- docs/docs/tutorials/ed-17.py | 41 ++++++++++--- src/easydiffraction/analysis/analysis.py | 26 ++++++-- .../analysis/fit_helpers/reporting.py | 8 +++ .../categories/conditions/__init__.py | 4 ++ .../categories/conditions/default.py | 61 +++++++++++++++++++ .../categories/conditions/factory.py | 15 +++++ .../datablocks/experiment/collection.py | 2 + .../datablocks/experiment/item/base.py | 10 +++ .../datablocks/experiment/item/bragg_pd.py | 36 ++++++++++- .../datablocks/experiment/item/factory.py | 8 ++- src/easydiffraction/display/plotters/base.py | 11 ++++ .../display/plotters/plotly.py | 43 +++++++++++++ src/easydiffraction/display/plotting.py | 58 ++++++++++++++++++ src/easydiffraction/project/project.py | 16 +++++ 14 files changed, 322 insertions(+), 17 deletions(-) create mode 100644 src/easydiffraction/datablocks/experiment/categories/conditions/__init__.py create mode 100644 src/easydiffraction/datablocks/experiment/categories/conditions/default.py create mode 100644 src/easydiffraction/datablocks/experiment/categories/conditions/factory.py diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 1d54a4de..5c1d748c 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -23,6 +23,9 @@ # Create minimal project without name and description project = ed.Project() +# %% +project.save_as(dir_path='multi') + # %% [markdown] # ## Set Plotting Engine @@ -131,9 +134,11 @@ # %% [markdown] # #### Create Experiments +# %% project.experiments.add_from_zip_path( name_prefix='d20', zip_path=data_path, + temperature_regex=r'^TEMP\s+([0-9.]+)' ) # %% [markdown] @@ -282,18 +287,38 @@ # %% project.analysis.fit() -# project.analysis.show_fit_results() # %% [markdown] # #### Plot Measured vs Calculated # %% -# project.plot_meas_vs_calc(expt_name='d20', show_residual=True) +last_expt_name = project.experiments.names[-1] +project.plot_meas_vs_calc(expt_name=last_expt_name, show_residual=True) + +# %% [markdown] +# #### Plot parameters evolution + +# %% +print(project.structures['cosio'].cell.length_a.unique_name) + +# %% +project.plot_param(structure.cell.length_a, x_axis='temperature') + + + +project.plot_param(structure.cell.length_a, x_axis='temperature') +project.plot_param(structure.cell.length_b, x_axis='temperature') +project.plot_param(structure.cell.length_c, x_axis='temperature') + +# %% +print(project.structures['cosio'].atom_sites['O3'].b_iso.unique_name) + +# %% +project.plot_param(structure.atom_sites['Co1'].b_iso, x_axis='temperature') +project.plot_param(structure.atom_sites['Co2'].b_iso, x_axis='temperature') +project.plot_param(structure.atom_sites['Si'].b_iso, x_axis='temperature') +project.plot_param(structure.atom_sites['O1'].b_iso, x_axis='temperature') +project.plot_param(structure.atom_sites['O2'].b_iso, x_axis='temperature') +project.plot_param(structure.atom_sites['O3'].b_iso, x_axis='temperature') # %% -project.plot_meas_vs_calc( - expt_name='d20_1', - x_min=41, - x_max=54, - show_residual=True, -) diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index 9a84e6af..ee5c475f 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -54,6 +54,7 @@ def __init__(self, project: object) -> None: self._fit_mode = FitModeFactory.create(self._fit_mode_type) self._joint_fit_experiments = JointFitExperiments() self.fitter = Fitter('lmfit') + self.fit_results = {} def help(self) -> None: """Print a summary of analysis properties and methods.""" @@ -633,8 +634,13 @@ def fit(self) -> None: weights=self._joint_fit_experiments, analysis=self, ) - if self.project.info.path is not None: - self.project.save() + + # After fitting, get the results + self.fit_results['default'] = self.fitter.results + #self.fit_results['default'] = { + # 'results': self.fitter.results, + # 'conditions': experiment.conditions, + #} elif mode is FitModeEnum.SINGLE: # TODO: Find a better way without creating dummy @@ -656,14 +662,22 @@ def fit(self) -> None: analysis=self, ) - if self.project.info.path is not None: - self.project.save() + # After fitting, get the results + self.fit_results[expt_name] = { + 'results': self.fitter.results, + 'conditions': experiment.conditions, + } + else: raise NotImplementedError(f'Fit mode {mode.value} not implemented yet.') - # After fitting, get the results - self.fit_results = self.fitter.results + # After fitting, save the project + # TODO: Consider saving individual data during sequential + # (single) fitting, instead of waiting until the end and save + # only the last one + if self.project.info.path is not None: + self.project.save() def show_fit_results(self) -> None: """ diff --git a/src/easydiffraction/analysis/fit_helpers/reporting.py b/src/easydiffraction/analysis/fit_helpers/reporting.py index a1468aa5..94a1733a 100644 --- a/src/easydiffraction/analysis/fit_helpers/reporting.py +++ b/src/easydiffraction/analysis/fit_helpers/reporting.py @@ -74,10 +74,18 @@ def __init__( starting_parameters if starting_parameters is not None else [] ) self.fitting_time: Optional[float] = fitting_time + self.final_parameters_dict: dict[str, object] = {} if 'redchi' in kwargs and self.reduced_chi_square is None: self.reduced_chi_square = kwargs.get('redchi') + for parameter in self.parameters: + self.final_parameters_dict[parameter.unique_name] = { + 'value': parameter.value, + 'uncertainty': parameter.uncertainty, + 'units': parameter.units, + } + for key, value in kwargs.items(): setattr(self, key, value) diff --git a/src/easydiffraction/datablocks/experiment/categories/conditions/__init__.py b/src/easydiffraction/datablocks/experiment/categories/conditions/__init__.py new file mode 100644 index 00000000..2da512f2 --- /dev/null +++ b/src/easydiffraction/datablocks/experiment/categories/conditions/__init__.py @@ -0,0 +1,4 @@ +# SPDX-FileCopyrightText: 2026 EasyScience contributors +# SPDX-License-Identifier: BSD-3-Clause + +from easydiffraction.datablocks.experiment.categories.conditions.default import Conditions diff --git a/src/easydiffraction/datablocks/experiment/categories/conditions/default.py b/src/easydiffraction/datablocks/experiment/categories/conditions/default.py new file mode 100644 index 00000000..ad95f8b8 --- /dev/null +++ b/src/easydiffraction/datablocks/experiment/categories/conditions/default.py @@ -0,0 +1,61 @@ +# SPDX-FileCopyrightText: 2026 EasyScience contributors +# SPDX-License-Identifier: BSD-3-Clause +"""Experimental conditions category with parameters like temperature, etc.""" + +from __future__ import annotations + +from easydiffraction.core.category import CategoryItem +from easydiffraction.core.metadata import Compatibility +from easydiffraction.core.metadata import TypeInfo +from easydiffraction.core.validation import AttributeSpec +from easydiffraction.core.validation import RangeValidator +from easydiffraction.core.validation import RegexValidator +from easydiffraction.core.variable import Parameter +from easydiffraction.core.variable import NumericDescriptor +from easydiffraction.datablocks.experiment.categories.conditions.factory import ConditionsFactory +from easydiffraction.datablocks.experiment.item.enums import SampleFormEnum +from easydiffraction.io.cif.handler import CifHandler + + +@ConditionsFactory.register +class Conditions(CategoryItem): + """Experimental conditions category with parameters like temperature, etc.""" + + type_info = TypeInfo( + tag='default', + description='Experimental conditions category with parameters like temperature, etc.', + ) + + def __init__(self) -> None: + super().__init__() + + self._temperature = NumericDescriptor( + name='temperature', + description='Temperature of the sample during measurement', + value_spec=AttributeSpec( + default=0.0, + validator=RangeValidator(), + ), + cif_handler=CifHandler(names=['_conditions.temperature']), + ) + + self._identity.category_code = 'conditions' + + # ------------------------------------------------------------------ + # Public properties + # ------------------------------------------------------------------ + + @property + def temperature(self) -> NumericDescriptor: + """ + Temperature of the sample during measurement. + + Reading this property returns the underlying + ``StringDescriptor`` object. Assigning to it updates the + parameter value. + """ + return self._temperature + + @temperature.setter + def temperature(self, value: float) -> None: + self._temperature.value = value diff --git a/src/easydiffraction/datablocks/experiment/categories/conditions/factory.py b/src/easydiffraction/datablocks/experiment/categories/conditions/factory.py new file mode 100644 index 00000000..c553d621 --- /dev/null +++ b/src/easydiffraction/datablocks/experiment/categories/conditions/factory.py @@ -0,0 +1,15 @@ +# SPDX-FileCopyrightText: 2026 EasyScience contributors +# SPDX-License-Identifier: BSD-3-Clause +"""Linked-crystal factory — delegates entirely to ``FactoryBase``.""" + +from __future__ import annotations + +from easydiffraction.core.factory import FactoryBase + + +class ConditionsFactory(FactoryBase): + """Create experimental conditions.""" + + _default_rules = { + frozenset(): 'default', + } diff --git a/src/easydiffraction/datablocks/experiment/collection.py b/src/easydiffraction/datablocks/experiment/collection.py index 88a402c9..6776738b 100644 --- a/src/easydiffraction/datablocks/experiment/collection.py +++ b/src/easydiffraction/datablocks/experiment/collection.py @@ -144,6 +144,7 @@ def add_from_zip_path( beam_mode: str | None = None, radiation_probe: str | None = None, scattering_type: str | None = None, + temperature_regex: str | None = None, ) -> None: """ Add experiments from data files inside a ZIP archive. @@ -174,6 +175,7 @@ def add_from_zip_path( beam_mode=beam_mode, radiation_probe=radiation_probe, scattering_type=scattering_type, + temperature_regex=temperature_regex, ) for experiment in experiments: self.add(experiment) diff --git a/src/easydiffraction/datablocks/experiment/item/base.py b/src/easydiffraction/datablocks/experiment/item/base.py index 2dddee44..d3e8c39d 100644 --- a/src/easydiffraction/datablocks/experiment/item/base.py +++ b/src/easydiffraction/datablocks/experiment/item/base.py @@ -10,6 +10,7 @@ from typing import List from easydiffraction.core.datablock import DatablockItem +from easydiffraction.datablocks.experiment.categories.conditions.factory import ConditionsFactory from easydiffraction.datablocks.experiment.categories.data.factory import DataFactory from easydiffraction.datablocks.experiment.categories.excluded_regions.factory import ( ExcludedRegionsFactory, @@ -45,10 +46,15 @@ def __init__( super().__init__() self._name = name self._type = type + self._conditions = ConditionsFactory() self._calculator = None self._calculator_type: str | None = None self._identity.datablock_entry_name = lambda: self.name + self._conditions_type = ConditionsFactory.default_tag() + self._conditions = ConditionsFactory.create(self._conditions_type) + + @property def name(self) -> str: """Human-readable name of the experiment.""" @@ -71,6 +77,10 @@ def type(self) -> object: # TODO: Consider another name """Experiment type: sample form, probe, beam mode.""" return self._type + @property + def conditions(self) -> object: + return self._conditions + @property def as_cif(self) -> str: """Serialize this experiment to a CIF fragment.""" diff --git a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py index a0491765..fc825e5e 100644 --- a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py +++ b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py @@ -55,7 +55,11 @@ def __init__( self._background_type: str = BackgroundFactory.default_tag() self._background = BackgroundFactory.create(self._background_type) - def _load_ascii_data_to_experiment(self, data_path: str) -> None: + def _load_ascii_data_to_experiment( + self, + data_path: str, + temperature_regex: str | None = None, + ) -> None: """ Load (x, y, sy) data from an ASCII file into the data category. @@ -97,8 +101,36 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: self.data._set_intensity_meas(y) self.data._set_intensity_meas_su(sy) + # Extract temperature from file content using regex if provided + import re + from pathlib import Path + + # Extract temperature from file content using regex if provided + #self_conditions_temperature = None + if temperature_regex is not None: + content = Path(data_path).read_text(encoding='utf-8', errors='ignore') + match = re.search(temperature_regex, content, re.MULTILINE) + + if match is None: + log.warning("Temperature regex was provided, but no match was found in file.") + else: + temperature_str = match.group(1) + try: + temperature_float = float(temperature_str) + except ValueError: + log.warning(f"Failed to convert extracted temperature '{temperature_str}' to float.") + else: + #self_conditions_temperature = temperature_float + self.conditions.temperature = temperature_float + + temperature = '' + if self.conditions.temperature is not None: # TODO: this was initialized with 0.0!? + temperature = f" Temperature: {self.conditions.temperature.value:.3f} K." + console.paragraph('Data loaded successfully') - console.print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}") + console.print(f"Experiment 🔬 '{self.name}'. " + f"Number of data points: {len(x)}." + f"{temperature}") # ------------------------------------------------------------------ # Instrument (switchable-category pattern) diff --git a/src/easydiffraction/datablocks/experiment/item/factory.py b/src/easydiffraction/datablocks/experiment/item/factory.py index 086ee15f..2fb9b4bc 100644 --- a/src/easydiffraction/datablocks/experiment/item/factory.py +++ b/src/easydiffraction/datablocks/experiment/item/factory.py @@ -230,6 +230,7 @@ def from_data_path( beam_mode: str | None = None, radiation_probe: str | None = None, scattering_type: str | None = None, + temperature_regex: str | None = None, ) -> ExperimentBase: """ Create an experiment from a raw data ASCII file. @@ -261,7 +262,10 @@ def from_data_path( radiation_probe=radiation_probe, scattering_type=scattering_type, ) - expt_obj._load_ascii_data_to_experiment(data_path) + expt_obj._load_ascii_data_to_experiment( + data_path, + temperature_regex=temperature_regex, + ) return expt_obj @classmethod @@ -275,6 +279,7 @@ def from_zip_path( beam_mode: str | None = None, radiation_probe: str | None = None, scattering_type: str | None = None, + temperature_regex: str | None = None, ) -> list[ExperimentBase]: """ Create experiments from data files inside a ZIP archive. @@ -314,6 +319,7 @@ def from_zip_path( beam_mode=beam_mode, radiation_probe=radiation_probe, scattering_type=scattering_type, + temperature_regex=temperature_regex, ) experiments.append(expt) diff --git a/src/easydiffraction/display/plotters/base.py b/src/easydiffraction/display/plotters/base.py index d7ca594c..1c82c9f4 100644 --- a/src/easydiffraction/display/plotters/base.py +++ b/src/easydiffraction/display/plotters/base.py @@ -229,3 +229,14 @@ def plot_single_crystal( Backend-specific height (text rows or pixels). """ pass + + def plot_scatter( + self, + x: object, + y: object, + sy: object, + axes_labels: object, + title: str, + height: int | None, + ) -> None: + pass diff --git a/src/easydiffraction/display/plotters/plotly.py b/src/easydiffraction/display/plotters/plotly.py index 4df79cf0..313baa2d 100644 --- a/src/easydiffraction/display/plotters/plotly.py +++ b/src/easydiffraction/display/plotters/plotly.py @@ -369,3 +369,46 @@ def plot_single_crystal( fig = self._get_figure(data, layout) self._show_figure(fig) + + + def plot_scatter( + self, + x: object, + y: object, + sy: object, + axes_labels: object, + title: str, + height: int | None = None, + ) -> None: + # Intentionally unused; accepted for API compatibility + del height + + trace = go.Scatter( + x=x, + y=y, + mode='markers+lines', + marker=dict( + symbol='circle', + size=10, + line=dict(width=0.5), + color=DEFAULT_COLORS['meas'], + ), + line=dict( + width=1, + color=DEFAULT_COLORS['meas'], + ), + error_y=dict( + type='data', + array=sy, + visible=True, + ), + hovertemplate='x: %{x}
y: %{y}
', + ) + + layout = self._get_layout( + title, + axes_labels, + ) + + fig = self._get_figure(trace, layout) + self._show_figure(fig) diff --git a/src/easydiffraction/display/plotting.py b/src/easydiffraction/display/plotting.py index ec8e1d5c..62633e0f 100644 --- a/src/easydiffraction/display/plotting.py +++ b/src/easydiffraction/display/plotting.py @@ -11,6 +11,7 @@ import numpy as np import pandas as pd +from matplotlib.pyplot import title from easydiffraction.display.base import RendererBase from easydiffraction.display.base import RendererFactoryBase @@ -569,6 +570,63 @@ def plot_meas_vs_calc( height=self.height, ) + def plot_param( + self, + unique_name: str, + x_axis: str, + fit_results: dict[str, object], + ) -> None: + """ + Plot the value of a parameter across all fit results. + + Parameters + ---------- + unique_name : str + Unique name of the parameter to plot. + fit_results : dict[str, object] + Dictionary of fit results. + """ + x = [] + y = [] + sy = [] + axes_labels = [] + title = '' + + for idx, expt in enumerate(fit_results.values(), start=1): + conditions = expt['conditions'] + x_axis_param = getattr(conditions, x_axis, None) + if x_axis_param is not None: + value = x_axis_param.value + else: + value = idx + x.append(value) + + param_dict = expt['results'].final_parameters_dict[unique_name] + y.append(param_dict['value']) + sy.append(param_dict['uncertainty']) + + if x_axis_param is not None: + axes_labels = [ + x_axis.capitalize(), + f"Parameter value ({param_dict['units']})", + ] + else: + axes_labels = [ + 'Experiment No.', + f"Parameter value ({param_dict['units']})", + ] + + title = f"Parameter '{unique_name}' across fit results" + + self._backend.plot_scatter( + x=x, + y=y, + sy=sy, + axes_labels=axes_labels, + title=title, + height=self.height, + ) + class PlotterFactory(RendererFactoryBase): """Factory for plotter implementations.""" diff --git a/src/easydiffraction/project/project.py b/src/easydiffraction/project/project.py index e673e6d6..79cb03fd 100644 --- a/src/easydiffraction/project/project.py +++ b/src/easydiffraction/project/project.py @@ -331,3 +331,19 @@ def plot_meas_vs_calc( show_residual=show_residual, x=x, ) + + def plot_param(self, param, x_axis: str) -> None: + """ + Plot the value of a parameter across all fit results. + + Parameters + ---------- + unique_name : str + Unique name of the parameter to plot. + """ + unique_name = param.unique_name + self.plotter.plot_param( + unique_name, + x_axis, + self.analysis.fit_results, + ) From 49d1cbe24cb96eae6a08a4c584ae86f4e7a5b2ed Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Sun, 29 Mar 2026 15:41:23 +0200 Subject: [PATCH 11/29] Replace conditions category with diffrn using CIF naming --- src/easydiffraction/analysis/analysis.py | 7 +- .../categories/conditions/default.py | 61 -------- .../{conditions => diffrn}/__init__.py | 2 +- .../experiment/categories/diffrn/default.py | 136 ++++++++++++++++++ .../{conditions => diffrn}/factory.py | 6 +- .../datablocks/experiment/collection.py | 3 + .../datablocks/experiment/item/base.py | 55 ++++++- .../datablocks/experiment/item/bragg_pd.py | 29 ++-- .../datablocks/experiment/item/factory.py | 6 + src/easydiffraction/display/plotters/ascii.py | 23 +++ src/easydiffraction/display/plotters/base.py | 19 +++ .../display/plotters/plotly.py | 5 +- src/easydiffraction/display/plotting.py | 31 ++-- src/easydiffraction/project/project.py | 11 +- 14 files changed, 285 insertions(+), 109 deletions(-) delete mode 100644 src/easydiffraction/datablocks/experiment/categories/conditions/default.py rename src/easydiffraction/datablocks/experiment/categories/{conditions => diffrn}/__init__.py (58%) create mode 100644 src/easydiffraction/datablocks/experiment/categories/diffrn/default.py rename src/easydiffraction/datablocks/experiment/categories/{conditions => diffrn}/factory.py (63%) diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index ee5c475f..ea0226e0 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -637,10 +637,6 @@ def fit(self) -> None: # After fitting, get the results self.fit_results['default'] = self.fitter.results - #self.fit_results['default'] = { - # 'results': self.fitter.results, - # 'conditions': experiment.conditions, - #} elif mode is FitModeEnum.SINGLE: # TODO: Find a better way without creating dummy @@ -665,10 +661,9 @@ def fit(self) -> None: # After fitting, get the results self.fit_results[expt_name] = { 'results': self.fitter.results, - 'conditions': experiment.conditions, + 'diffrn': experiment.diffrn, } - else: raise NotImplementedError(f'Fit mode {mode.value} not implemented yet.') diff --git a/src/easydiffraction/datablocks/experiment/categories/conditions/default.py b/src/easydiffraction/datablocks/experiment/categories/conditions/default.py deleted file mode 100644 index ad95f8b8..00000000 --- a/src/easydiffraction/datablocks/experiment/categories/conditions/default.py +++ /dev/null @@ -1,61 +0,0 @@ -# SPDX-FileCopyrightText: 2026 EasyScience contributors -# SPDX-License-Identifier: BSD-3-Clause -"""Experimental conditions category with parameters like temperature, etc.""" - -from __future__ import annotations - -from easydiffraction.core.category import CategoryItem -from easydiffraction.core.metadata import Compatibility -from easydiffraction.core.metadata import TypeInfo -from easydiffraction.core.validation import AttributeSpec -from easydiffraction.core.validation import RangeValidator -from easydiffraction.core.validation import RegexValidator -from easydiffraction.core.variable import Parameter -from easydiffraction.core.variable import NumericDescriptor -from easydiffraction.datablocks.experiment.categories.conditions.factory import ConditionsFactory -from easydiffraction.datablocks.experiment.item.enums import SampleFormEnum -from easydiffraction.io.cif.handler import CifHandler - - -@ConditionsFactory.register -class Conditions(CategoryItem): - """Experimental conditions category with parameters like temperature, etc.""" - - type_info = TypeInfo( - tag='default', - description='Experimental conditions category with parameters like temperature, etc.', - ) - - def __init__(self) -> None: - super().__init__() - - self._temperature = NumericDescriptor( - name='temperature', - description='Temperature of the sample during measurement', - value_spec=AttributeSpec( - default=0.0, - validator=RangeValidator(), - ), - cif_handler=CifHandler(names=['_conditions.temperature']), - ) - - self._identity.category_code = 'conditions' - - # ------------------------------------------------------------------ - # Public properties - # ------------------------------------------------------------------ - - @property - def temperature(self) -> NumericDescriptor: - """ - Temperature of the sample during measurement. - - Reading this property returns the underlying - ``StringDescriptor`` object. Assigning to it updates the - parameter value. - """ - return self._temperature - - @temperature.setter - def temperature(self, value: float) -> None: - self._temperature.value = value diff --git a/src/easydiffraction/datablocks/experiment/categories/conditions/__init__.py b/src/easydiffraction/datablocks/experiment/categories/diffrn/__init__.py similarity index 58% rename from src/easydiffraction/datablocks/experiment/categories/conditions/__init__.py rename to src/easydiffraction/datablocks/experiment/categories/diffrn/__init__.py index 2da512f2..6c11ee7e 100644 --- a/src/easydiffraction/datablocks/experiment/categories/conditions/__init__.py +++ b/src/easydiffraction/datablocks/experiment/categories/diffrn/__init__.py @@ -1,4 +1,4 @@ # SPDX-FileCopyrightText: 2026 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause -from easydiffraction.datablocks.experiment.categories.conditions.default import Conditions +from easydiffraction.datablocks.experiment.categories.diffrn.default import DefaultDiffrn diff --git a/src/easydiffraction/datablocks/experiment/categories/diffrn/default.py b/src/easydiffraction/datablocks/experiment/categories/diffrn/default.py new file mode 100644 index 00000000..9635fc2e --- /dev/null +++ b/src/easydiffraction/datablocks/experiment/categories/diffrn/default.py @@ -0,0 +1,136 @@ +# SPDX-FileCopyrightText: 2026 EasyScience contributors +# SPDX-License-Identifier: BSD-3-Clause +"""Default diffraction ambient-conditions category.""" + +from __future__ import annotations + +from easydiffraction.core.category import CategoryItem +from easydiffraction.core.metadata import TypeInfo +from easydiffraction.core.validation import AttributeSpec +from easydiffraction.core.validation import RangeValidator +from easydiffraction.core.variable import NumericDescriptor +from easydiffraction.datablocks.experiment.categories.diffrn.factory import DiffrnFactory +from easydiffraction.io.cif.handler import CifHandler + + +@DiffrnFactory.register +class DefaultDiffrn(CategoryItem): + """Ambient conditions recorded during diffraction measurement.""" + + type_info = TypeInfo( + tag='default', + description='Diffraction ambient conditions', + ) + + def __init__(self) -> None: + super().__init__() + + self._ambient_temperature = NumericDescriptor( + name='ambient_temperature', + description='Mean temperature during measurement', + units='K', + value_spec=AttributeSpec( + default=None, + allow_none=True, + validator=RangeValidator(), + ), + cif_handler=CifHandler(names=['_diffrn.ambient_temperature']), + ) + + self._ambient_pressure = NumericDescriptor( + name='ambient_pressure', + description='Mean hydrostatic pressure during measurement', + units='kPa', + value_spec=AttributeSpec( + default=None, + allow_none=True, + validator=RangeValidator(), + ), + cif_handler=CifHandler(names=['_diffrn.ambient_pressure']), + ) + + self._ambient_magnetic_field = NumericDescriptor( + name='ambient_magnetic_field', + description='Mean magnetic field during measurement', + units='T', + value_spec=AttributeSpec( + default=None, + allow_none=True, + validator=RangeValidator(), + ), + cif_handler=CifHandler(names=['_diffrn.ambient_magnetic_field']), + ) + + self._ambient_electric_field = NumericDescriptor( + name='ambient_electric_field', + description='Mean electric field during measurement', + units='V/m', + value_spec=AttributeSpec( + default=None, + allow_none=True, + validator=RangeValidator(), + ), + cif_handler=CifHandler(names=['_diffrn.ambient_electric_field']), + ) + + self._identity.category_code = 'diffrn' + + # ------------------------------------------------------------------ + # Public properties + # ------------------------------------------------------------------ + + @property + def ambient_temperature(self) -> NumericDescriptor: + """ + Mean temperature during measurement (K). + + Reading this property returns the underlying + ``NumericDescriptor`` object. Assigning to it updates the value. + """ + return self._ambient_temperature + + @ambient_temperature.setter + def ambient_temperature(self, value: float) -> None: + self._ambient_temperature.value = value + + @property + def ambient_pressure(self) -> NumericDescriptor: + """ + Mean hydrostatic pressure during measurement (kPa). + + Reading this property returns the underlying + ``NumericDescriptor`` object. Assigning to it updates the value. + """ + return self._ambient_pressure + + @ambient_pressure.setter + def ambient_pressure(self, value: float) -> None: + self._ambient_pressure.value = value + + @property + def ambient_magnetic_field(self) -> NumericDescriptor: + """ + Mean magnetic field during measurement (T). + + Reading this property returns the underlying + ``NumericDescriptor`` object. Assigning to it updates the value. + """ + return self._ambient_magnetic_field + + @ambient_magnetic_field.setter + def ambient_magnetic_field(self, value: float) -> None: + self._ambient_magnetic_field.value = value + + @property + def ambient_electric_field(self) -> NumericDescriptor: + """ + Mean electric field during measurement (V/m). + + Reading this property returns the underlying + ``NumericDescriptor`` object. Assigning to it updates the value. + """ + return self._ambient_electric_field + + @ambient_electric_field.setter + def ambient_electric_field(self, value: float) -> None: + self._ambient_electric_field.value = value diff --git a/src/easydiffraction/datablocks/experiment/categories/conditions/factory.py b/src/easydiffraction/datablocks/experiment/categories/diffrn/factory.py similarity index 63% rename from src/easydiffraction/datablocks/experiment/categories/conditions/factory.py rename to src/easydiffraction/datablocks/experiment/categories/diffrn/factory.py index c553d621..ef5fb719 100644 --- a/src/easydiffraction/datablocks/experiment/categories/conditions/factory.py +++ b/src/easydiffraction/datablocks/experiment/categories/diffrn/factory.py @@ -1,14 +1,14 @@ # SPDX-FileCopyrightText: 2026 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause -"""Linked-crystal factory — delegates entirely to ``FactoryBase``.""" +"""Factory for diffraction ambient-conditions categories.""" from __future__ import annotations from easydiffraction.core.factory import FactoryBase -class ConditionsFactory(FactoryBase): - """Create experimental conditions.""" +class DiffrnFactory(FactoryBase): + """Create diffraction ambient-conditions category instances.""" _default_rules = { frozenset(): 'default', diff --git a/src/easydiffraction/datablocks/experiment/collection.py b/src/easydiffraction/datablocks/experiment/collection.py index 6776738b..ffe768cf 100644 --- a/src/easydiffraction/datablocks/experiment/collection.py +++ b/src/easydiffraction/datablocks/experiment/collection.py @@ -167,6 +167,9 @@ def add_from_zip_path( Radiation probe (e.g. ``'neutron'``). scattering_type : str | None, default=None Scattering type (e.g. ``'bragg'``). + temperature_regex : str | None, default=None + Regex with one capture group to extract temperature from + each data file header. """ experiments = ExperimentFactory.from_zip_path( name_prefix=name_prefix, diff --git a/src/easydiffraction/datablocks/experiment/item/base.py b/src/easydiffraction/datablocks/experiment/item/base.py index d3e8c39d..bc42728f 100644 --- a/src/easydiffraction/datablocks/experiment/item/base.py +++ b/src/easydiffraction/datablocks/experiment/item/base.py @@ -10,8 +10,8 @@ from typing import List from easydiffraction.core.datablock import DatablockItem -from easydiffraction.datablocks.experiment.categories.conditions.factory import ConditionsFactory from easydiffraction.datablocks.experiment.categories.data.factory import DataFactory +from easydiffraction.datablocks.experiment.categories.diffrn.factory import DiffrnFactory from easydiffraction.datablocks.experiment.categories.excluded_regions.factory import ( ExcludedRegionsFactory, ) @@ -46,14 +46,12 @@ def __init__( super().__init__() self._name = name self._type = type - self._conditions = ConditionsFactory() self._calculator = None self._calculator_type: str | None = None self._identity.datablock_entry_name = lambda: self.name - self._conditions_type = ConditionsFactory.default_tag() - self._conditions = ConditionsFactory.create(self._conditions_type) - + self._diffrn_type: str = DiffrnFactory.default_tag() + self._diffrn = DiffrnFactory.create(self._diffrn_type) @property def name(self) -> str: @@ -77,9 +75,52 @@ def type(self) -> object: # TODO: Consider another name """Experiment type: sample form, probe, beam mode.""" return self._type + # ------------------------------------------------------------------ + # Diffrn conditions (switchable-category pattern) + # ------------------------------------------------------------------ + + @property + def diffrn(self) -> object: + """Ambient conditions recorded during measurement.""" + return self._diffrn + @property - def conditions(self) -> object: - return self._conditions + def diffrn_type(self) -> str: + """Tag of the active diffraction conditions type.""" + return self._diffrn_type + + @diffrn_type.setter + def diffrn_type(self, new_type: str) -> None: + """ + Switch to a different diffraction conditions type. + + Parameters + ---------- + new_type : str + Diffrn conditions tag (e.g. ``'default'``). + """ + supported_tags = DiffrnFactory.supported_tags() + if new_type not in supported_tags: + log.warning( + f"Unsupported diffrn type '{new_type}'. " + f'Supported: {supported_tags}. ' + f"For more information, use 'show_supported_diffrn_types()'", + ) + return + + self._diffrn = DiffrnFactory.create(new_type) + self._diffrn_type = new_type + console.paragraph(f"Diffrn type for experiment '{self.name}' changed to") + console.print(new_type) + + def show_supported_diffrn_types(self) -> None: + """Print a table of supported diffraction conditions types.""" + DiffrnFactory.show_supported() + + def show_current_diffrn_type(self) -> None: + """Print the currently used diffraction conditions type.""" + console.paragraph('Current diffrn type') + console.print(self.diffrn_type) @property def as_cif(self) -> str: diff --git a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py index fc825e5e..1b840efa 100644 --- a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py +++ b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py @@ -102,35 +102,36 @@ def _load_ascii_data_to_experiment( self.data._set_intensity_meas_su(sy) # Extract temperature from file content using regex if provided - import re - from pathlib import Path - - # Extract temperature from file content using regex if provided - #self_conditions_temperature = None if temperature_regex is not None: + import re + from pathlib import Path + content = Path(data_path).read_text(encoding='utf-8', errors='ignore') match = re.search(temperature_regex, content, re.MULTILINE) if match is None: - log.warning("Temperature regex was provided, but no match was found in file.") + log.warning('Temperature regex provided, but no match found in file.') else: temperature_str = match.group(1) try: temperature_float = float(temperature_str) except ValueError: - log.warning(f"Failed to convert extracted temperature '{temperature_str}' to float.") + log.warning( + f"Failed to convert extracted temperature '{temperature_str}' to float." + ) else: - #self_conditions_temperature = temperature_float - self.conditions.temperature = temperature_float + self.diffrn.ambient_temperature = temperature_float temperature = '' - if self.conditions.temperature is not None: # TODO: this was initialized with 0.0!? - temperature = f" Temperature: {self.conditions.temperature.value:.3f} K." + if self.diffrn.ambient_temperature.value is not None: + temperature = f" Temperature: {self.diffrn.ambient_temperature.value:.3f} K." console.paragraph('Data loaded successfully') - console.print(f"Experiment 🔬 '{self.name}'. " - f"Number of data points: {len(x)}." - f"{temperature}") + console.print( + f"Experiment 🔬 '{self.name}'. " + f"Number of data points: {len(x)}." + f"{temperature}" + ) # ------------------------------------------------------------------ # Instrument (switchable-category pattern) diff --git a/src/easydiffraction/datablocks/experiment/item/factory.py b/src/easydiffraction/datablocks/experiment/item/factory.py index 2fb9b4bc..f8282772 100644 --- a/src/easydiffraction/datablocks/experiment/item/factory.py +++ b/src/easydiffraction/datablocks/experiment/item/factory.py @@ -249,6 +249,9 @@ def from_data_path( Radiation probe (e.g. ``'neutron'``). scattering_type : str | None, default=None Scattering type (e.g. ``'bragg'``). + temperature_regex : str | None, default=None + Regex with one capture group to extract temperature from the + data file header. Returns ------- @@ -302,6 +305,9 @@ def from_zip_path( Radiation probe (e.g. ``'neutron'``). scattering_type : str | None, default=None Scattering type (e.g. ``'bragg'``). + temperature_regex : str | None, default=None + Regex with one capture group to extract temperature from + each data file header. Returns ------- diff --git a/src/easydiffraction/display/plotters/ascii.py b/src/easydiffraction/display/plotters/ascii.py index 8735a8a0..32ee45ed 100644 --- a/src/easydiffraction/display/plotters/ascii.py +++ b/src/easydiffraction/display/plotters/ascii.py @@ -181,3 +181,26 @@ def plot_single_crystal( print(f' {line}') print(f' {x_axis}') console.print(f'{" " * (width - 3)}{axes_labels[0]}') + + def plot_scatter( + self, + x: object, + y: object, + sy: object, + axes_labels: object, + title: str, + height: int | None = None, + ) -> None: + """Render a scatter plot with error bars in ASCII.""" + _ = x, sy # ASCII backend does not use x ticks or error bars + + if height is None: + height = DEFAULT_HEIGHT + + config = {'height': height, 'colors': [asciichartpy.blue]} + chart = asciichartpy.plot([list(y)], config) + + console.paragraph(f'{title}') + console.print(f'{axes_labels[1]} vs {axes_labels[0]}') + padded = '\n'.join(' ' + line for line in chart.splitlines()) + print(padded) diff --git a/src/easydiffraction/display/plotters/base.py b/src/easydiffraction/display/plotters/base.py index 1c82c9f4..67fea11f 100644 --- a/src/easydiffraction/display/plotters/base.py +++ b/src/easydiffraction/display/plotters/base.py @@ -230,6 +230,7 @@ def plot_single_crystal( """ pass + @abstractmethod def plot_scatter( self, x: object, @@ -239,4 +240,22 @@ def plot_scatter( title: str, height: int | None, ) -> None: + """ + Render a scatter plot with error bars. + + Parameters + ---------- + x : object + 1-D array of x-axis values. + y : object + 1-D array of y-axis values. + sy : object + 1-D array of y uncertainties. + axes_labels : object + Pair of strings for x and y axis titles. + title : str + Figure title. + height : int | None + Backend-specific height (text rows or pixels). + """ pass diff --git a/src/easydiffraction/display/plotters/plotly.py b/src/easydiffraction/display/plotters/plotly.py index 313baa2d..9d559d02 100644 --- a/src/easydiffraction/display/plotters/plotly.py +++ b/src/easydiffraction/display/plotters/plotly.py @@ -370,7 +370,6 @@ def plot_single_crystal( fig = self._get_figure(data, layout) self._show_figure(fig) - def plot_scatter( self, x: object, @@ -380,8 +379,8 @@ def plot_scatter( title: str, height: int | None = None, ) -> None: - # Intentionally unused; accepted for API compatibility - del height + """Render a scatter plot with error bars via Plotly.""" + _ = height # not used by Plotly backend trace = go.Scatter( x=x, diff --git a/src/easydiffraction/display/plotting.py b/src/easydiffraction/display/plotting.py index 62633e0f..38b8c2e9 100644 --- a/src/easydiffraction/display/plotting.py +++ b/src/easydiffraction/display/plotting.py @@ -11,7 +11,6 @@ import numpy as np import pandas as pd -from matplotlib.pyplot import title from easydiffraction.display.base import RendererBase from easydiffraction.display.base import RendererFactoryBase @@ -571,20 +570,22 @@ def plot_meas_vs_calc( ) def plot_param( - self, - unique_name: str, - x_axis: str, - fit_results: dict[str, object], + self, + unique_name: str, + x_axis: str, + fit_results: dict[str, object], ) -> None: """ - Plot the value of a parameter across all fit results. + Plot a parameter's value across all fit results. Parameters ---------- unique_name : str Unique name of the parameter to plot. + x_axis : str + Condition to use as x-axis (e.g. ``'temperature'``). fit_results : dict[str, object] - Dictionary of fit results. + Dictionary of fit results keyed by experiment name. """ x = [] y = [] @@ -593,9 +594,19 @@ def plot_param( title = '' for idx, expt in enumerate(fit_results.values(), start=1): - conditions = expt['conditions'] - x_axis_param = getattr(conditions, x_axis, None) - if x_axis_param is not None: + diffrn = expt['diffrn'] + if x_axis == 'temperature': + x_axis_param = diffrn.ambient_temperature + elif x_axis == 'pressure': + x_axis_param = diffrn.ambient_pressure + elif x_axis == 'magnetic_field': + x_axis_param = diffrn.ambient_magnetic_field + elif x_axis == 'electric_field': + x_axis_param = diffrn.ambient_electric_field + else: + x_axis_param = None + + if x_axis_param is not None and x_axis_param.value is not None: value = x_axis_param.value else: value = idx diff --git a/src/easydiffraction/project/project.py b/src/easydiffraction/project/project.py index 79cb03fd..a06afdd7 100644 --- a/src/easydiffraction/project/project.py +++ b/src/easydiffraction/project/project.py @@ -332,14 +332,17 @@ def plot_meas_vs_calc( x=x, ) - def plot_param(self, param, x_axis: str) -> None: + def plot_param(self, param: object, x_axis: str) -> None: """ - Plot the value of a parameter across all fit results. + Plot a parameter's value across sequential fit results. Parameters ---------- - unique_name : str - Unique name of the parameter to plot. + param : object + Parameter descriptor whose ``unique_name`` identifies the + values to plot. + x_axis : str + Condition to use as x-axis (e.g. ``'temperature'``). """ unique_name = param.unique_name self.plotter.plot_param( From 67739c0aa1ccb2c111cb87e7c02f55fe8c22ed60 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 02:15:34 +0200 Subject: [PATCH 12/29] Simplify extract_metadata API and make data loading explicit --- .github/copilot-instructions.md | 7 + docs/architecture/architecture.md | 6 + docs/docs/tutorials/ed-13.ipynb | 18 +- docs/docs/tutorials/ed-13.py | 18 +- docs/docs/tutorials/ed-17.ipynb | 661 ++++++++++++++++++ docs/docs/tutorials/ed-17.py | 17 +- src/easydiffraction/__init__.py | 4 +- .../datablocks/experiment/collection.py | 49 -- .../datablocks/experiment/item/bragg_pd.py | 32 +- .../datablocks/experiment/item/factory.py | 71 +- src/easydiffraction/display/plotting.py | 4 +- src/easydiffraction/io/__init__.py | 2 + src/easydiffraction/io/ascii.py | 82 +++ src/easydiffraction/utils/utils.py | 34 - tests/unit/easydiffraction/test___init__.py | 2 +- .../unit/easydiffraction/utils/test_utils.py | 20 +- 16 files changed, 806 insertions(+), 221 deletions(-) create mode 100644 docs/docs/tutorials/ed-17.ipynb diff --git a/.github/copilot-instructions.md b/.github/copilot-instructions.md index d29a15d1..6c342493 100644 --- a/.github/copilot-instructions.md +++ b/.github/copilot-instructions.md @@ -100,6 +100,13 @@ case. - Don't add dependencies without asking. +## Tutorials + +- Jupyter notebooks (`docs/docs/tutorials/*.ipynb`) are **generated + artifacts** — never edit them by hand. Edit only the corresponding + `*.py` script, then run `pixi run notebook-convert` followed by + `pixi run notebook-prepare` to regenerate the notebook. + ## Changes - Before implementing any structural or design change (new categories, diff --git a/docs/architecture/architecture.md b/docs/architecture/architecture.md index 884ed4f1..65187b07 100644 --- a/docs/architecture/architecture.md +++ b/docs/architecture/architecture.md @@ -727,6 +727,12 @@ project_dir/ All examples below are drawn from the actual tutorials (`tutorials/`). +> **Notebook workflow:** Jupyter notebooks (`*.ipynb`) in +> `docs/docs/tutorials/` are generated artifacts. Edit only the +> corresponding `*.py` script, then run `pixi run notebook-convert` +> followed by `pixi run notebook-prepare` to regenerate the notebook. +> Never edit `*.ipynb` files by hand. + ### 8.1 Project Setup ```python diff --git a/docs/docs/tutorials/ed-13.ipynb b/docs/docs/tutorials/ed-13.ipynb index d35f3628..a31467a1 100644 --- a/docs/docs/tutorials/ed-13.ipynb +++ b/docs/docs/tutorials/ed-13.ipynb @@ -396,7 +396,7 @@ "TOF, respectively.\n", "\n", "You can set them manually, but it is more convenient to use the\n", - "`get_value_from_xye_header` function from the EasyDiffraction library." + "`extract_metadata` function from the EasyDiffraction library." ] }, { @@ -420,11 +420,11 @@ "metadata": {}, "outputs": [], "source": [ - "project_1.experiments['sim_si'].instrument.setup_twotheta_bank = ed.get_value_from_xye_header(\n", - " si_xye_path, 'two_theta'\n", + "project_1.experiments['sim_si'].instrument.setup_twotheta_bank = ed.extract_metadata(\n", + " si_xye_path, r'two_theta\\s*=\\s*([-+]?\\d*\\.?\\d+(?:[eE][-+]?\\d+)?)'\n", ")\n", - "project_1.experiments['sim_si'].instrument.calib_d_to_tof_linear = ed.get_value_from_xye_header(\n", - " si_xye_path, 'DIFC'\n", + "project_1.experiments['sim_si'].instrument.calib_d_to_tof_linear = ed.extract_metadata(\n", + " si_xye_path, r'DIFC\\s*=\\s*([-+]?\\d*\\.?\\d+(?:[eE][-+]?\\d+)?)'\n", ")" ] }, @@ -1485,11 +1485,11 @@ }, "outputs": [], "source": [ - "project_2.experiments['sim_lbco'].instrument.setup_twotheta_bank = ed.get_value_from_xye_header(\n", - " lbco_xye_path, 'two_theta'\n", + "project_2.experiments['sim_lbco'].instrument.setup_twotheta_bank = ed.extract_metadata(\n", + " lbco_xye_path, r'two_theta\\s*=\\s*([-+]?\\d*\\.?\\d+(?:[eE][-+]?\\d+)?)'\n", ")\n", - "project_2.experiments['sim_lbco'].instrument.calib_d_to_tof_linear = ed.get_value_from_xye_header(\n", - " lbco_xye_path, 'DIFC'\n", + "project_2.experiments['sim_lbco'].instrument.calib_d_to_tof_linear = ed.extract_metadata(\n", + " lbco_xye_path, r'DIFC\\s*=\\s*([-+]?\\d*\\.?\\d+(?:[eE][-+]?\\d+)?)'\n", ")" ] }, diff --git a/docs/docs/tutorials/ed-13.py b/docs/docs/tutorials/ed-13.py index e29aad49..42996532 100644 --- a/docs/docs/tutorials/ed-13.py +++ b/docs/docs/tutorials/ed-13.py @@ -212,7 +212,7 @@ # TOF, respectively. # # You can set them manually, but it is more convenient to use the -# `get_value_from_xye_header` function from the EasyDiffraction library. +# `extract_metadata` function from the EasyDiffraction library. # %% [markdown] tags=["doc-link"] # 📖 See @@ -220,11 +220,11 @@ # for more details about the instrument parameters. # %% -project_1.experiments['sim_si'].instrument.setup_twotheta_bank = ed.get_value_from_xye_header( - si_xye_path, 'two_theta' +project_1.experiments['sim_si'].instrument.setup_twotheta_bank = ed.extract_metadata( + si_xye_path, r'two_theta\s*=\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)' ) -project_1.experiments['sim_si'].instrument.calib_d_to_tof_linear = ed.get_value_from_xye_header( - si_xye_path, 'DIFC' +project_1.experiments['sim_si'].instrument.calib_d_to_tof_linear = ed.extract_metadata( + si_xye_path, r'DIFC\s*=\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)' ) # %% [markdown] @@ -804,11 +804,11 @@ # **Solution:** # %% tags=["solution", "hide-input"] -project_2.experiments['sim_lbco'].instrument.setup_twotheta_bank = ed.get_value_from_xye_header( - lbco_xye_path, 'two_theta' +project_2.experiments['sim_lbco'].instrument.setup_twotheta_bank = ed.extract_metadata( + lbco_xye_path, r'two_theta\s*=\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)' ) -project_2.experiments['sim_lbco'].instrument.calib_d_to_tof_linear = ed.get_value_from_xye_header( - lbco_xye_path, 'DIFC' +project_2.experiments['sim_lbco'].instrument.calib_d_to_tof_linear = ed.extract_metadata( + lbco_xye_path, r'DIFC\s*=\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)' ) # %% [markdown] diff --git a/docs/docs/tutorials/ed-17.ipynb b/docs/docs/tutorials/ed-17.ipynb new file mode 100644 index 00000000..f3bc533a --- /dev/null +++ b/docs/docs/tutorials/ed-17.ipynb @@ -0,0 +1,661 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0", + "metadata": {}, + "source": [ + "# Structure Refinement: Co2SiO4, D20 (Temperature scan)\n", + "\n", + "This example demonstrates a Rietveld refinement of Co2SiO4 crystal\n", + "structure using constant wavelength neutron powder diffraction data\n", + "from D20 at ILL. A sequential refinement of the same structure against\n", + "a temperature scan is performed to show how to manage multiple\n", + "experiments in a project." + ] + }, + { + "cell_type": "markdown", + "id": "1", + "metadata": {}, + "source": [ + "## Import Library" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2", + "metadata": {}, + "outputs": [], + "source": [ + "import easydiffraction as ed" + ] + }, + { + "cell_type": "markdown", + "id": "3", + "metadata": {}, + "source": [ + "## Step 1: Define Project\n", + "\n", + "The project object is used to manage the structure, experiment, and\n", + "analysis." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4", + "metadata": {}, + "outputs": [], + "source": [ + "# Create minimal project without name and description\n", + "project = ed.Project()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5", + "metadata": {}, + "outputs": [], + "source": [ + "project.save_as(dir_path='multi')" + ] + }, + { + "cell_type": "markdown", + "id": "6", + "metadata": {}, + "source": [ + "## Set Plotting Engine" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "# Keep the auto-selected engine. Alternatively, you can uncomment the\n", + "# line below to explicitly set the engine to the required one.\n", + "# project.plotter.engine = 'plotly'" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, + "source": [ + "## Step 2: Define Crystal Structure\n", + "\n", + "This section shows how to add structures and modify their\n", + "parameters.\n", + "\n", + "#### Create Structure" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9", + "metadata": {}, + "outputs": [], + "source": [ + "project.structures.create(name='cosio')\n", + "structure = project.structures['cosio']" + ] + }, + { + "cell_type": "markdown", + "id": "10", + "metadata": {}, + "source": [ + "#### Set Space Group" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11", + "metadata": {}, + "outputs": [], + "source": [ + "structure.space_group.name_h_m = 'P n m a'\n", + "structure.space_group.it_coordinate_system_code = 'abc'" + ] + }, + { + "cell_type": "markdown", + "id": "12", + "metadata": {}, + "source": [ + "#### Set Unit Cell" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "13", + "metadata": {}, + "outputs": [], + "source": [ + "structure.cell.length_a = 10.31\n", + "structure.cell.length_b = 6.0\n", + "structure.cell.length_c = 4.79" + ] + }, + { + "cell_type": "markdown", + "id": "14", + "metadata": {}, + "source": [ + "#### Set Atom Sites" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "15", + "metadata": {}, + "outputs": [], + "source": [ + "structure.atom_sites.create(\n", + " label='Co1',\n", + " type_symbol='Co',\n", + " fract_x=0,\n", + " fract_y=0,\n", + " fract_z=0,\n", + " wyckoff_letter='a',\n", + " b_iso=0.3,\n", + ")\n", + "structure.atom_sites.create(\n", + " label='Co2',\n", + " type_symbol='Co',\n", + " fract_x=0.279,\n", + " fract_y=0.25,\n", + " fract_z=0.985,\n", + " wyckoff_letter='c',\n", + " b_iso=0.3,\n", + ")\n", + "structure.atom_sites.create(\n", + " label='Si',\n", + " type_symbol='Si',\n", + " fract_x=0.094,\n", + " fract_y=0.25,\n", + " fract_z=0.429,\n", + " wyckoff_letter='c',\n", + " b_iso=0.34,\n", + ")\n", + "structure.atom_sites.create(\n", + " label='O1',\n", + " type_symbol='O',\n", + " fract_x=0.091,\n", + " fract_y=0.25,\n", + " fract_z=0.771,\n", + " wyckoff_letter='c',\n", + " b_iso=0.63,\n", + ")\n", + "structure.atom_sites.create(\n", + " label='O2',\n", + " type_symbol='O',\n", + " fract_x=0.448,\n", + " fract_y=0.25,\n", + " fract_z=0.217,\n", + " wyckoff_letter='c',\n", + " b_iso=0.59,\n", + ")\n", + "structure.atom_sites.create(\n", + " label='O3',\n", + " type_symbol='O',\n", + " fract_x=0.164,\n", + " fract_y=0.032,\n", + " fract_z=0.28,\n", + " wyckoff_letter='d',\n", + " b_iso=0.83,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "16", + "metadata": {}, + "source": [ + "## Define Experiment\n", + "\n", + "This section shows how to add experiments, configure their parameters,\n", + "and link the structures defined in the previous step.\n", + "\n", + "#### Download Measured Data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "17", + "metadata": {}, + "outputs": [], + "source": [ + "file_path = ed.download_data(id=25, destination='data')" + ] + }, + { + "cell_type": "markdown", + "id": "18", + "metadata": {}, + "source": [ + "#### Create Experiments and Set Temperature" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "19", + "metadata": {}, + "outputs": [], + "source": [ + "data_paths = ed.extract_data_paths_from_zip(file_path)\n", + "for i, data_path in enumerate(data_paths, start=1):\n", + " name = f'd20_{i}'\n", + " project.experiments.add_from_data_path(name=name, data_path=data_path)\n", + " project.experiments[name].diffrn.ambient_temperature = ed.extract_metadata(\n", + " data_path, r'^TEMP\\s+([0-9.]+)'\n", + " )" + ] + }, + { + "cell_type": "markdown", + "id": "20", + "metadata": {}, + "source": [ + "#### Set Instrument" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "21", + "metadata": {}, + "outputs": [], + "source": [ + "for expt in project.experiments:\n", + " expt.instrument.setup_wavelength = 1.87\n", + " expt.instrument.calib_twotheta_offset = 0.29" + ] + }, + { + "cell_type": "markdown", + "id": "22", + "metadata": {}, + "source": [ + "#### Set Peak Profile" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "23", + "metadata": {}, + "outputs": [], + "source": [ + "for expt in project.experiments:\n", + " expt.peak.broad_gauss_u = 0.24\n", + " expt.peak.broad_gauss_v = -0.53\n", + " expt.peak.broad_gauss_w = 0.38\n", + " expt.peak.broad_lorentz_y = 0.02" + ] + }, + { + "cell_type": "markdown", + "id": "24", + "metadata": {}, + "source": [ + "#### Set Excluded Regions" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "25", + "metadata": {}, + "outputs": [], + "source": [ + "for expt in project.experiments:\n", + " expt.excluded_regions.create(id='1', start=0, end=8)\n", + " expt.excluded_regions.create(id='2', start=150, end=180)" + ] + }, + { + "cell_type": "markdown", + "id": "26", + "metadata": {}, + "source": [ + "#### Set Background" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "27", + "metadata": {}, + "outputs": [], + "source": [ + "for expt in project.experiments:\n", + " expt.background.create(id='1', x=8, y=609)\n", + " expt.background.create(id='2', x=9, y=581)\n", + " expt.background.create(id='3', x=10, y=563)\n", + " expt.background.create(id='4', x=11, y=540)\n", + " expt.background.create(id='5', x=12, y=520)\n", + " expt.background.create(id='6', x=15, y=507)\n", + " expt.background.create(id='7', x=25, y=463)\n", + " expt.background.create(id='8', x=30, y=434)\n", + " expt.background.create(id='9', x=50, y=451)\n", + " expt.background.create(id='10', x=70, y=431)\n", + " expt.background.create(id='11', x=90, y=414)\n", + " expt.background.create(id='12', x=110, y=361)\n", + " expt.background.create(id='13', x=130, y=292)\n", + " expt.background.create(id='14', x=150, y=241)" + ] + }, + { + "cell_type": "markdown", + "id": "28", + "metadata": {}, + "source": [ + "#### Set Linked Phases" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "29", + "metadata": {}, + "outputs": [], + "source": [ + "for expt in project.experiments:\n", + " expt.linked_phases.create(id='cosio', scale=1.2)" + ] + }, + { + "cell_type": "markdown", + "id": "30", + "metadata": {}, + "source": [ + "## Perform Analysis\n", + "\n", + "This section shows the analysis process, including how to set up\n", + "calculation and fitting engines.\n", + "\n", + "#### Set Minimizer" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "31", + "metadata": {}, + "outputs": [], + "source": [ + "project.analysis.current_minimizer = 'lmfit'" + ] + }, + { + "cell_type": "markdown", + "id": "32", + "metadata": {}, + "source": [ + "#### Set Free Parameters" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "33", + "metadata": {}, + "outputs": [], + "source": [ + "structure.cell.length_a.free = True\n", + "structure.cell.length_b.free = True\n", + "structure.cell.length_c.free = True\n", + "\n", + "structure.atom_sites['Co2'].fract_x.free = True\n", + "structure.atom_sites['Co2'].fract_z.free = True\n", + "structure.atom_sites['Si'].fract_x.free = True\n", + "structure.atom_sites['Si'].fract_z.free = True\n", + "structure.atom_sites['O1'].fract_x.free = True\n", + "structure.atom_sites['O1'].fract_z.free = True\n", + "structure.atom_sites['O2'].fract_x.free = True\n", + "structure.atom_sites['O2'].fract_z.free = True\n", + "structure.atom_sites['O3'].fract_x.free = True\n", + "structure.atom_sites['O3'].fract_y.free = True\n", + "structure.atom_sites['O3'].fract_z.free = True\n", + "\n", + "structure.atom_sites['Co1'].b_iso.free = True\n", + "structure.atom_sites['Co2'].b_iso.free = True\n", + "structure.atom_sites['Si'].b_iso.free = True\n", + "structure.atom_sites['O1'].b_iso.free = True\n", + "structure.atom_sites['O2'].b_iso.free = True\n", + "structure.atom_sites['O3'].b_iso.free = True" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "34", + "metadata": {}, + "outputs": [], + "source": [ + "for expt in project.experiments:\n", + " expt.linked_phases['cosio'].scale.free = True\n", + "\n", + " expt.instrument.calib_twotheta_offset.free = True\n", + "\n", + " expt.peak.broad_gauss_u.free = True\n", + " expt.peak.broad_gauss_v.free = True\n", + " expt.peak.broad_gauss_w.free = True\n", + " expt.peak.broad_lorentz_y.free = True\n", + "\n", + " for point in expt.background:\n", + " point.y.free = True" + ] + }, + { + "cell_type": "markdown", + "id": "35", + "metadata": {}, + "source": [ + "#### Set Constraints\n", + "\n", + "Set aliases for parameters." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "36", + "metadata": {}, + "outputs": [], + "source": [ + "# project.analysis.aliases.create(\n", + "# label='biso_Co1',\n", + "# param_uid=project.structures['cosio'].atom_sites['Co1'].b_iso.uid,\n", + "# )\n", + "# project.analysis.aliases.create(\n", + "# label='biso_Co2',\n", + "# param_uid=project.structures['cosio'].atom_sites['Co2'].b_iso.uid,\n", + "# )" + ] + }, + { + "cell_type": "markdown", + "id": "37", + "metadata": {}, + "source": [ + "Set constraints." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "38", + "metadata": {}, + "outputs": [], + "source": [ + "# project.analysis.constraints.create(\n", + "# lhs_alias='biso_Co2',\n", + "# rhs_expr='biso_Co1',\n", + "# )" + ] + }, + { + "cell_type": "markdown", + "id": "39", + "metadata": {}, + "source": [ + "Apply constraints." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "40", + "metadata": {}, + "outputs": [], + "source": [ + "# project.analysis.apply_constraints()" + ] + }, + { + "cell_type": "markdown", + "id": "41", + "metadata": {}, + "source": [ + "#### Set Fit Mode and Weights" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "42", + "metadata": {}, + "outputs": [], + "source": [ + "project.analysis.fit_mode.mode = 'single'" + ] + }, + { + "cell_type": "markdown", + "id": "43", + "metadata": {}, + "source": [ + "#### Run Fitting" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "44", + "metadata": {}, + "outputs": [], + "source": [ + "project.analysis.fit()" + ] + }, + { + "cell_type": "markdown", + "id": "45", + "metadata": {}, + "source": [ + "#### Plot Measured vs Calculated" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "46", + "metadata": {}, + "outputs": [], + "source": [ + "last_expt_name = project.experiments.names[-1]\n", + "project.plot_meas_vs_calc(expt_name=last_expt_name, show_residual=True)" + ] + }, + { + "cell_type": "markdown", + "id": "47", + "metadata": {}, + "source": [ + "#### Plot parameters evolution" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "48", + "metadata": {}, + "outputs": [], + "source": [ + "print(project.structures['cosio'].cell.length_a.unique_name)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "49", + "metadata": {}, + "outputs": [], + "source": [ + "project.plot_param(structure.cell.length_a, x_axis='temperature')\n", + "\n", + "\n", + "project.plot_param(structure.cell.length_a, x_axis='temperature')\n", + "project.plot_param(structure.cell.length_b, x_axis='temperature')\n", + "project.plot_param(structure.cell.length_c, x_axis='temperature')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "50", + "metadata": {}, + "outputs": [], + "source": [ + "print(project.structures['cosio'].atom_sites['O3'].b_iso.unique_name)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "51", + "metadata": {}, + "outputs": [], + "source": [ + "project.plot_param(structure.atom_sites['Co1'].b_iso, x_axis='temperature')\n", + "project.plot_param(structure.atom_sites['Co2'].b_iso, x_axis='temperature')\n", + "project.plot_param(structure.atom_sites['Si'].b_iso, x_axis='temperature')\n", + "project.plot_param(structure.atom_sites['O1'].b_iso, x_axis='temperature')\n", + "project.plot_param(structure.atom_sites['O2'].b_iso, x_axis='temperature')\n", + "project.plot_param(structure.atom_sites['O3'].b_iso, x_axis='temperature')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "52", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "jupytext": { + "cell_metadata_filter": "-all", + "main_language": "python", + "notebook_metadata_filter": "-all" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 5c1d748c..42c22e57 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -129,17 +129,19 @@ # #### Download Measured Data # %% -data_path = ed.download_data(id=25, destination='data') +file_path = ed.download_data(id=25, destination='data') # %% [markdown] -# #### Create Experiments +# #### Create Experiments and Set Temperature # %% -project.experiments.add_from_zip_path( - name_prefix='d20', - zip_path=data_path, - temperature_regex=r'^TEMP\s+([0-9.]+)' -) +data_paths = ed.extract_data_paths_from_zip(file_path) +for i, data_path in enumerate(data_paths, start=1): + name = f'd20_{i}' + project.experiments.add_from_data_path(name=name, data_path=data_path) + project.experiments[name].diffrn.ambient_temperature = ed.extract_metadata( + data_path, r'^TEMP\s+([0-9.]+)' + ) # %% [markdown] # #### Set Instrument @@ -305,7 +307,6 @@ project.plot_param(structure.cell.length_a, x_axis='temperature') - project.plot_param(structure.cell.length_a, x_axis='temperature') project.plot_param(structure.cell.length_b, x_axis='temperature') project.plot_param(structure.cell.length_c, x_axis='temperature') diff --git a/src/easydiffraction/__init__.py b/src/easydiffraction/__init__.py index e2fb3c4e..10308402 100644 --- a/src/easydiffraction/__init__.py +++ b/src/easydiffraction/__init__.py @@ -3,6 +3,9 @@ from easydiffraction.datablocks.experiment.item.factory import ExperimentFactory from easydiffraction.datablocks.structure.item.factory import StructureFactory +from easydiffraction.io.ascii import extract_data_paths_from_dir +from easydiffraction.io.ascii import extract_data_paths_from_zip +from easydiffraction.io.ascii import extract_metadata from easydiffraction.project.project import Project from easydiffraction.utils.logging import Logger from easydiffraction.utils.logging import console @@ -10,6 +13,5 @@ from easydiffraction.utils.utils import download_all_tutorials from easydiffraction.utils.utils import download_data from easydiffraction.utils.utils import download_tutorial -from easydiffraction.utils.utils import get_value_from_xye_header from easydiffraction.utils.utils import list_tutorials from easydiffraction.utils.utils import show_version diff --git a/src/easydiffraction/datablocks/experiment/collection.py b/src/easydiffraction/datablocks/experiment/collection.py index ffe768cf..5cdf3f6b 100644 --- a/src/easydiffraction/datablocks/experiment/collection.py +++ b/src/easydiffraction/datablocks/experiment/collection.py @@ -134,55 +134,6 @@ def add_from_data_path( ) self.add(experiment) - @typechecked - def add_from_zip_path( - self, - *, - name_prefix: str, - zip_path: str, - sample_form: str | None = None, - beam_mode: str | None = None, - radiation_probe: str | None = None, - scattering_type: str | None = None, - temperature_regex: str | None = None, - ) -> None: - """ - Add experiments from data files inside a ZIP archive. - - Each file in the archive becomes a separate experiment named - ``'{name_prefix}_{i}'`` where *i* is a one-based index matching - the lexicographic file order. - - Parameters - ---------- - name_prefix : str - Common prefix for generated experiment names. - zip_path : str - Path to the ZIP archive containing data files. - sample_form : str | None, default=None - Sample form (e.g. ``'powder'``). - beam_mode : str | None, default=None - Beam mode (e.g. ``'constant wavelength'``). - radiation_probe : str | None, default=None - Radiation probe (e.g. ``'neutron'``). - scattering_type : str | None, default=None - Scattering type (e.g. ``'bragg'``). - temperature_regex : str | None, default=None - Regex with one capture group to extract temperature from - each data file header. - """ - experiments = ExperimentFactory.from_zip_path( - name_prefix=name_prefix, - zip_path=zip_path, - sample_form=sample_form, - beam_mode=beam_mode, - radiation_probe=radiation_probe, - scattering_type=scattering_type, - temperature_regex=temperature_regex, - ) - for experiment in experiments: - self.add(experiment) - # TODO: Move to DatablockCollection? def show_names(self) -> None: """List all experiment names in the collection.""" diff --git a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py index 1b840efa..01c7aebe 100644 --- a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py +++ b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py @@ -56,9 +56,8 @@ def __init__( self._background = BackgroundFactory.create(self._background_type) def _load_ascii_data_to_experiment( - self, - data_path: str, - temperature_regex: str | None = None, + self, + data_path: str, ) -> None: """ Load (x, y, sy) data from an ASCII file into the data category. @@ -101,36 +100,13 @@ def _load_ascii_data_to_experiment( self.data._set_intensity_meas(y) self.data._set_intensity_meas_su(sy) - # Extract temperature from file content using regex if provided - if temperature_regex is not None: - import re - from pathlib import Path - - content = Path(data_path).read_text(encoding='utf-8', errors='ignore') - match = re.search(temperature_regex, content, re.MULTILINE) - - if match is None: - log.warning('Temperature regex provided, but no match found in file.') - else: - temperature_str = match.group(1) - try: - temperature_float = float(temperature_str) - except ValueError: - log.warning( - f"Failed to convert extracted temperature '{temperature_str}' to float." - ) - else: - self.diffrn.ambient_temperature = temperature_float - temperature = '' if self.diffrn.ambient_temperature.value is not None: - temperature = f" Temperature: {self.diffrn.ambient_temperature.value:.3f} K." + temperature = f' Temperature: {self.diffrn.ambient_temperature.value:.3f} K.' console.paragraph('Data loaded successfully') console.print( - f"Experiment 🔬 '{self.name}'. " - f"Number of data points: {len(x)}." - f"{temperature}" + f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}.{temperature}" ) # ------------------------------------------------------------------ diff --git a/src/easydiffraction/datablocks/experiment/item/factory.py b/src/easydiffraction/datablocks/experiment/item/factory.py index f8282772..c23f60f5 100644 --- a/src/easydiffraction/datablocks/experiment/item/factory.py +++ b/src/easydiffraction/datablocks/experiment/item/factory.py @@ -19,7 +19,6 @@ from easydiffraction.datablocks.experiment.item.enums import BeamModeEnum from easydiffraction.datablocks.experiment.item.enums import SampleFormEnum from easydiffraction.datablocks.experiment.item.enums import ScatteringTypeEnum -from easydiffraction.io.ascii import extract_data_paths_from_zip from easydiffraction.io.cif.parse import document_from_path from easydiffraction.io.cif.parse import document_from_string from easydiffraction.io.cif.parse import name_from_block @@ -230,7 +229,6 @@ def from_data_path( beam_mode: str | None = None, radiation_probe: str | None = None, scattering_type: str | None = None, - temperature_regex: str | None = None, ) -> ExperimentBase: """ Create an experiment from a raw data ASCII file. @@ -249,9 +247,6 @@ def from_data_path( Radiation probe (e.g. ``'neutron'``). scattering_type : str | None, default=None Scattering type (e.g. ``'bragg'``). - temperature_regex : str | None, default=None - Regex with one capture group to extract temperature from the - data file header. Returns ------- @@ -265,68 +260,6 @@ def from_data_path( radiation_probe=radiation_probe, scattering_type=scattering_type, ) - expt_obj._load_ascii_data_to_experiment( - data_path, - temperature_regex=temperature_regex, - ) - return expt_obj - - @classmethod - @typechecked - def from_zip_path( - cls, - *, - name_prefix: str, - zip_path: str, - sample_form: str | None = None, - beam_mode: str | None = None, - radiation_probe: str | None = None, - scattering_type: str | None = None, - temperature_regex: str | None = None, - ) -> list[ExperimentBase]: - """ - Create experiments from data files inside a ZIP archive. - - Each file in the archive becomes a separate experiment. - Experiments are named ``'{name_prefix}_{i}'`` where *i* is a - one-based index matching the lexicographic file order. - - Parameters - ---------- - name_prefix : str - Common prefix for generated experiment names. - zip_path : str - Path to the ZIP archive containing data files. - sample_form : str | None, default=None - Sample form (e.g. ``'powder'``). - beam_mode : str | None, default=None - Beam mode (e.g. ``'constant wavelength'``). - radiation_probe : str | None, default=None - Radiation probe (e.g. ``'neutron'``). - scattering_type : str | None, default=None - Scattering type (e.g. ``'bragg'``). - temperature_regex : str | None, default=None - Regex with one capture group to extract temperature from - each data file header. - Returns - ------- - list[ExperimentBase] - One experiment per data file found in the archive. - """ - data_paths = extract_data_paths_from_zip(zip_path) - - experiments: list[ExperimentBase] = [] - for i, data_path in enumerate(data_paths, start=1): - expt = cls.from_data_path( - name=f'{name_prefix}_{i}', - data_path=data_path, - sample_form=sample_form, - beam_mode=beam_mode, - radiation_probe=radiation_probe, - scattering_type=scattering_type, - temperature_regex=temperature_regex, - ) - experiments.append(expt) - - return experiments + expt_obj._load_ascii_data_to_experiment(data_path) + return expt_obj diff --git a/src/easydiffraction/display/plotting.py b/src/easydiffraction/display/plotting.py index 38b8c2e9..d50c70e9 100644 --- a/src/easydiffraction/display/plotting.py +++ b/src/easydiffraction/display/plotting.py @@ -619,12 +619,12 @@ def plot_param( if x_axis_param is not None: axes_labels = [ x_axis.capitalize(), - f"Parameter value ({param_dict['units']})", + f'Parameter value ({param_dict["units"]})', ] else: axes_labels = [ 'Experiment No.', - f"Parameter value ({param_dict['units']})", + f'Parameter value ({param_dict["units"]})', ] title = f"Parameter '{unique_name}' across fit results" diff --git a/src/easydiffraction/io/__init__.py b/src/easydiffraction/io/__init__.py index bdfb6c06..6ce45a95 100644 --- a/src/easydiffraction/io/__init__.py +++ b/src/easydiffraction/io/__init__.py @@ -1,5 +1,7 @@ # SPDX-FileCopyrightText: 2026 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause +from easydiffraction.io.ascii import extract_data_paths_from_dir from easydiffraction.io.ascii import extract_data_paths_from_zip +from easydiffraction.io.ascii import extract_metadata from easydiffraction.io.ascii import load_numeric_block diff --git a/src/easydiffraction/io/ascii.py b/src/easydiffraction/io/ascii.py index 83a007f2..6987d217 100644 --- a/src/easydiffraction/io/ascii.py +++ b/src/easydiffraction/io/ascii.py @@ -44,6 +44,7 @@ def extract_data_paths_from_zip(zip_path: str | Path) -> list[str]: if not zip_path.exists(): raise FileNotFoundError(f'ZIP file not found: {zip_path}') + # TODO: Unify mkdir with other uses in the code extract_dir = Path(tempfile.mkdtemp(prefix='ed_zip_')) with zipfile.ZipFile(zip_path, 'r') as zf: @@ -61,6 +62,87 @@ def extract_data_paths_from_zip(zip_path: str | Path) -> list[str]: return paths +def extract_data_paths_from_dir( + dir_path: str | Path, + file_pattern: str = '*', +) -> list[str]: + """ + List data files in a directory and return their sorted paths. + + Hidden files (names starting with ``'.'`` or ``'__'``) are excluded. + The returned paths are sorted lexicographically by file name. + + Parameters + ---------- + dir_path : str | Path + Path to the directory containing data files. + file_pattern : str, default='*' + Glob pattern to filter files (e.g. ``'*.dat'``, ``'*.xye'``). + + Returns + ------- + list[str] + Sorted absolute paths to the matching data files. + + Raises + ------ + FileNotFoundError + If *dir_path* does not exist or is not a directory. + ValueError + If no matching data files are found. + """ + dir_path = Path(dir_path) + if not dir_path.is_dir(): + raise FileNotFoundError(f'Directory not found: {dir_path}') + + paths = sorted( + str(p) + for p in dir_path.glob(file_pattern) + if p.is_file() and not p.name.startswith('.') and not p.name.startswith('__') + ) + + if not paths: + raise ValueError(f"No files matching '{file_pattern}' found in directory: {dir_path}") + + return paths + + +def extract_metadata( + file_path: str | Path, + pattern: str, +) -> float | None: + """ + Extract a single numeric value from a file using a regex pattern. + + The entire file content is searched (not just the header). The + **first** match is used. The regex must contain exactly one capture + group whose match is convertible to ``float``. + + Parameters + ---------- + file_path : str | Path + Path to the input file. + pattern : str + Regex with one capture group that matches the numeric value. + + Returns + ------- + float | None + The extracted value, or ``None`` if the pattern did not match or + the captured text could not be converted to float. + """ + import re + + content = Path(file_path).read_text(encoding='utf-8', errors='ignore') + match = re.search(pattern, content, re.MULTILINE) + if match is None: + return None + try: + return float(match.group(1)) + except (ValueError, IndexError): + return None + + def load_numeric_block(data_path: str | Path) -> np.ndarray: """ Load a numeric block from an ASCII file, skipping header lines. diff --git a/src/easydiffraction/utils/utils.py b/src/easydiffraction/utils/utils.py index fcb3ab73..b8a90105 100644 --- a/src/easydiffraction/utils/utils.py +++ b/src/easydiffraction/utils/utils.py @@ -6,7 +6,6 @@ import functools import json import pathlib -import re import urllib.request from importlib.metadata import PackageNotFoundError from importlib.metadata import version @@ -696,39 +695,6 @@ def sin_theta_over_lambda_to_d_spacing(sin_theta_over_lambda: object) -> object: return d -def get_value_from_xye_header(file_path: str, key: str) -> float: - """ - Extract a float from the first line of the file by key. - - Parameters - ---------- - file_path : str - Path to the input file. - key : str - The key to extract ('DIFC' or 'two_theta'). - - Returns - ------- - float - The extracted value. - - Raises - ------ - ValueError - If the key is not found. - """ - pattern = rf'{key}\s*=\s*([-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)' - - with pathlib.Path(file_path).open('r') as f: - first_line = f.readline() - - match = re.search(pattern, first_line) - if match: - return float(match.group(1)) - else: - raise ValueError(f'{key} not found in the header.') - - def str_to_ufloat(s: Optional[str], default: Optional[float] = None) -> UFloat: """ Parse a CIF-style numeric string into a ufloat. diff --git a/tests/unit/easydiffraction/test___init__.py b/tests/unit/easydiffraction/test___init__.py index 75f273e1..e42e801c 100644 --- a/tests/unit/easydiffraction/test___init__.py +++ b/tests/unit/easydiffraction/test___init__.py @@ -17,7 +17,7 @@ def test_lazy_attributes_resolve_and_are_accessible(): # Access utility functions from utils via lazy getattr assert callable(ed.show_version) - assert callable(ed.get_value_from_xye_header) + assert callable(ed.extract_metadata) # Import once to exercise __getattr__; subsequent access should be cached by Python _ = ed.Project diff --git a/tests/unit/easydiffraction/utils/test_utils.py b/tests/unit/easydiffraction/utils/test_utils.py index 48d5a182..ab2c9bab 100644 --- a/tests/unit/easydiffraction/utils/test_utils.py +++ b/tests/unit/easydiffraction/utils/test_utils.py @@ -68,20 +68,18 @@ def test_str_to_ufloat_no_esd_defaults_nan(): assert np.isclose(expected_value, actual_value) and np.isnan(u.std_dev) -def test_get_value_from_xye_header(tmp_path): - import easydiffraction.utils.utils as MUT +def test_extract_metadata(tmp_path): + import easydiffraction.io.ascii as ascii_io - text = 'DIFC = 123.45 two_theta = 67.89\nrest of file\n' + text = '# DIFC = 123.45 two_theta = 67.89\nrest of file\n' p = tmp_path / 'file.xye' p.write_text(text) - expected_difc = 123.45 - expected_two_theta = 67.89 - actual = np.array([ - MUT.get_value_from_xye_header(p, 'DIFC'), - MUT.get_value_from_xye_header(p, 'two_theta'), - ]) - expected = np.array([expected_difc, expected_two_theta]) - assert np.allclose(expected, actual) + difc = ascii_io.extract_metadata(str(p), r'DIFC\s*=\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)') + two_theta = ascii_io.extract_metadata( + str(p), r'two_theta\s*=\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)' + ) + assert np.isclose(difc, 123.45) + assert np.isclose(two_theta, 67.89) def test_validate_url_rejects_non_http_https(): From 13c63572304d3230364880125492761d9abcd2e4 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 02:43:05 +0200 Subject: [PATCH 13/29] Fix fit_results to store snapshot parameters per experiment --- docs/docs/tutorials/ed-17.py | 2 +- src/easydiffraction/analysis/analysis.py | 24 ++++++++++------ .../analysis/fit_helpers/reporting.py | 8 ------ src/easydiffraction/display/plotting.py | 28 +++++++++++-------- src/easydiffraction/project/project.py | 3 +- 5 files changed, 36 insertions(+), 29 deletions(-) diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 42c22e57..5b94ecc9 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -24,7 +24,7 @@ project = ed.Project() # %% -project.save_as(dir_path='multi') +# project.save_as(dir_path='multi') # %% [markdown] # ## Set Plotting Engine diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index ea0226e0..41874c48 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -54,7 +54,8 @@ def __init__(self, project: object) -> None: self._fit_mode = FitModeFactory.create(self._fit_mode_type) self._joint_fit_experiments = JointFitExperiments() self.fitter = Fitter('lmfit') - self.fit_results = {} + self.fit_results = None + self._parameter_snapshots: dict[str, dict[str, dict]] = {} def help(self) -> None: """Print a summary of analysis properties and methods.""" @@ -636,7 +637,7 @@ def fit(self) -> None: ) # After fitting, get the results - self.fit_results['default'] = self.fitter.results + self.fit_results = self.fitter.results elif mode is FitModeEnum.SINGLE: # TODO: Find a better way without creating dummy @@ -658,11 +659,18 @@ def fit(self) -> None: analysis=self, ) - # After fitting, get the results - self.fit_results[expt_name] = { - 'results': self.fitter.results, - 'diffrn': experiment.diffrn, - } + # After fitting, snapshot parameter values before + # they get overwritten by the next experiment's fit + results = self.fitter.results + snapshot: dict[str, dict] = {} + for param in results.parameters: + snapshot[param.unique_name] = { + 'value': param.value, + 'uncertainty': param.uncertainty, + 'units': param.units, + } + self._parameter_snapshots[expt_name] = snapshot + self.fit_results = results else: raise NotImplementedError(f'Fit mode {mode.value} not implemented yet.') @@ -689,7 +697,7 @@ def show_fit_results(self) -> None: project.analysis.fit() project.analysis.show_fit_results() """ - if not hasattr(self, 'fit_results') or self.fit_results is None: + if self.fit_results is None: log.warning('No fit results available. Run fit() first.') return diff --git a/src/easydiffraction/analysis/fit_helpers/reporting.py b/src/easydiffraction/analysis/fit_helpers/reporting.py index 94a1733a..a1468aa5 100644 --- a/src/easydiffraction/analysis/fit_helpers/reporting.py +++ b/src/easydiffraction/analysis/fit_helpers/reporting.py @@ -74,18 +74,10 @@ def __init__( starting_parameters if starting_parameters is not None else [] ) self.fitting_time: Optional[float] = fitting_time - self.final_parameters_dict: dict[str, object] = {} if 'redchi' in kwargs and self.reduced_chi_square is None: self.reduced_chi_square = kwargs.get('redchi') - for parameter in self.parameters: - self.final_parameters_dict[parameter.unique_name] = { - 'value': parameter.value, - 'uncertainty': parameter.uncertainty, - 'units': parameter.units, - } - for key, value in kwargs.items(): setattr(self, key, value) diff --git a/src/easydiffraction/display/plotting.py b/src/easydiffraction/display/plotting.py index d50c70e9..f88613db 100644 --- a/src/easydiffraction/display/plotting.py +++ b/src/easydiffraction/display/plotting.py @@ -573,10 +573,11 @@ def plot_param( self, unique_name: str, x_axis: str, - fit_results: dict[str, object], + experiments: object, + parameter_snapshots: dict[str, dict[str, dict]], ) -> None: """ - Plot a parameter's value across all fit results. + Plot a parameter's value across sequential fit results. Parameters ---------- @@ -584,8 +585,11 @@ def plot_param( Unique name of the parameter to plot. x_axis : str Condition to use as x-axis (e.g. ``'temperature'``). - fit_results : dict[str, object] - Dictionary of fit results keyed by experiment name. + experiments : object + Experiments collection for accessing diffrn conditions. + parameter_snapshots : dict[str, dict[str, dict]] + Per-experiment parameter value snapshots keyed by experiment + name, then by parameter unique name. """ x = [] y = [] @@ -593,8 +597,10 @@ def plot_param( axes_labels = [] title = '' - for idx, expt in enumerate(fit_results.values(), start=1): - diffrn = expt['diffrn'] + for idx, expt_name in enumerate(parameter_snapshots, start=1): + experiment = experiments[expt_name] + diffrn = experiment.diffrn + if x_axis == 'temperature': x_axis_param = diffrn.ambient_temperature elif x_axis == 'pressure': @@ -612,19 +618,19 @@ def plot_param( value = idx x.append(value) - param_dict = expt['results'].final_parameters_dict[unique_name] - y.append(param_dict['value']) - sy.append(param_dict['uncertainty']) + param_data = parameter_snapshots[expt_name][unique_name] + y.append(param_data['value']) + sy.append(param_data['uncertainty']) if x_axis_param is not None: axes_labels = [ x_axis.capitalize(), - f'Parameter value ({param_dict["units"]})', + f'Parameter value ({param_data["units"]})', ] else: axes_labels = [ 'Experiment No.', - f'Parameter value ({param_dict["units"]})', + f'Parameter value ({param_data["units"]})', ] title = f"Parameter '{unique_name}' across fit results" diff --git a/src/easydiffraction/project/project.py b/src/easydiffraction/project/project.py index a06afdd7..328c2358 100644 --- a/src/easydiffraction/project/project.py +++ b/src/easydiffraction/project/project.py @@ -348,5 +348,6 @@ def plot_param(self, param: object, x_axis: str) -> None: self.plotter.plot_param( unique_name, x_axis, - self.analysis.fit_results, + self.experiments, + self.analysis._parameter_snapshots, ) From 8d27965682e983f3b7c917d07144f595c169a657 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 02:46:24 +0200 Subject: [PATCH 14/29] Clean up tutorial ed-17.py duplicate plot_param calls --- docs/docs/tutorials/ed-17.py | 5 ----- 1 file changed, 5 deletions(-) diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 5b94ecc9..00771d1c 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -23,9 +23,6 @@ # Create minimal project without name and description project = ed.Project() -# %% -# project.save_as(dir_path='multi') - # %% [markdown] # ## Set Plotting Engine @@ -304,8 +301,6 @@ print(project.structures['cosio'].cell.length_a.unique_name) # %% -project.plot_param(structure.cell.length_a, x_axis='temperature') - project.plot_param(structure.cell.length_a, x_axis='temperature') project.plot_param(structure.cell.length_b, x_axis='temperature') From 323531c69eaf1806fea9e379efbd0070c8e956ba Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 02:49:08 +0200 Subject: [PATCH 15/29] Fix test to use save_as() matching current ProjectInfo.path default --- tests/unit/easydiffraction/project/test_project_save.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/unit/easydiffraction/project/test_project_save.py b/tests/unit/easydiffraction/project/test_project_save.py index 421e8928..ac8b9895 100644 --- a/tests/unit/easydiffraction/project/test_project_save.py +++ b/tests/unit/easydiffraction/project/test_project_save.py @@ -3,14 +3,14 @@ def test_project_save_uses_cwd_when_no_explicit_path(monkeypatch, tmp_path, capsys): - # Default ProjectInfo.path is cwd; ensure save writes into a temp cwd, not repo root + # ProjectInfo.path defaults to None; save() requires save_as() first from easydiffraction.project.project import Project monkeypatch.chdir(tmp_path) p = Project() - p.save() + p.save_as(str(tmp_path)) out = capsys.readouterr().out - # It should announce saving and create the three core files in cwd + # It should announce saving and create the three core files assert 'Saving project' in out assert (tmp_path / 'project.cif').exists() assert (tmp_path / 'analysis.cif').exists() From 752a12e3bcc8df0edf304add8e018de12809e0fb Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 03:20:30 +0200 Subject: [PATCH 16/29] Add integer index support to CollectionBase.__getitem__ --- src/easydiffraction/core/collection.py | 33 ++++++++++---- .../easydiffraction/core/test_collection.py | 43 +++++++++++++++++++ 2 files changed, 67 insertions(+), 9 deletions(-) diff --git a/src/easydiffraction/core/collection.py b/src/easydiffraction/core/collection.py index 0560a37e..bd7ff4c0 100644 --- a/src/easydiffraction/core/collection.py +++ b/src/easydiffraction/core/collection.py @@ -33,18 +33,33 @@ def __init__(self, item_type: type) -> None: self._index: dict = {} self._item_type = item_type - def __getitem__(self, name: str) -> GuardedBase: + def __getitem__(self, key: str | int) -> GuardedBase: """ - Return an item by its identity key. + Return an item by name or positional index. - Rebuilds the internal index on a cache miss to stay consistent - with recent mutations. + Parameters + ---------- + key : str | int + Identity key (str) or zero-based positional index (int). + + Raises + ------ + KeyError + If a string key is not found. + IndexError + If an integer index is out of range. + TypeError + If *key* is neither ``str`` nor ``int``. """ - try: - return self._index[name] - except KeyError: - self._rebuild_index() - return self._index[name] + if isinstance(key, int): + return self._items[key] + if isinstance(key, str): + try: + return self._index[key] + except KeyError: + self._rebuild_index() + return self._index[key] + raise TypeError(f'Collection indices must be str or int, not {type(key).__name__}') def __setitem__(self, name: str, item: GuardedBase) -> None: """Insert or replace an item under the given identity key.""" diff --git a/tests/unit/easydiffraction/core/test_collection.py b/tests/unit/easydiffraction/core/test_collection.py index 817b76dd..bbbd9c65 100644 --- a/tests/unit/easydiffraction/core/test_collection.py +++ b/tests/unit/easydiffraction/core/test_collection.py @@ -84,6 +84,49 @@ def as_cif(self) -> str: c.remove('nonexistent') +def test_collection_getitem_by_int_index(): + """Verify items can be retrieved by positional index.""" + import pytest + + from easydiffraction.core.collection import CollectionBase + from easydiffraction.core.identity import Identity + + class Item: + def __init__(self, name): + self._identity = Identity(owner=self, category_entry=lambda: name) + + class MyCollection(CollectionBase): + @property + def parameters(self): + return [] + + @property + def as_cif(self) -> str: + return '' + + c = MyCollection(item_type=Item) + a = Item('a') + b = Item('b') + c['a'] = a + c['b'] = b + + # Forward indexing + assert c[0] is a + assert c[1] is b + + # Negative indexing + assert c[-1] is b + assert c[-2] is a + + # Out of range + with pytest.raises(IndexError): + c[2] + + # Invalid key type + with pytest.raises(TypeError): + c[3.14] + + def test_collection_datablock_keyed_items(): """Verify __setitem__/__delitem__/__contains__ work for datablock-keyed items.""" from easydiffraction.core.collection import CollectionBase From 33d3714bc4554f974505b7f92c4e5ac0f212964d Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 03:27:30 +0200 Subject: [PATCH 17/29] Rename plot_param to plot_param_series with versus descriptor --- docs/docs/tutorials/ed-13.ipynb | 2 +- docs/docs/tutorials/ed-17.ipynb | 135 ++++++++++-------------- docs/docs/tutorials/ed-17.py | 24 ++--- src/easydiffraction/display/plotting.py | 56 +++++++--- src/easydiffraction/project/project.py | 14 ++- 5 files changed, 117 insertions(+), 114 deletions(-) diff --git a/docs/docs/tutorials/ed-13.ipynb b/docs/docs/tutorials/ed-13.ipynb index a31467a1..1784c55a 100644 --- a/docs/docs/tutorials/ed-13.ipynb +++ b/docs/docs/tutorials/ed-13.ipynb @@ -2913,7 +2913,7 @@ ], "metadata": { "jupytext": { - "cell_metadata_filter": "tags,title,-all", + "cell_metadata_filter": "title,tags,-all", "main_language": "python", "notebook_metadata_filter": "-all" } diff --git a/docs/docs/tutorials/ed-17.ipynb b/docs/docs/tutorials/ed-17.ipynb index f3bc533a..396816e0 100644 --- a/docs/docs/tutorials/ed-17.ipynb +++ b/docs/docs/tutorials/ed-17.ipynb @@ -54,19 +54,9 @@ "project = ed.Project()" ] }, - { - "cell_type": "code", - "execution_count": null, - "id": "5", - "metadata": {}, - "outputs": [], - "source": [ - "project.save_as(dir_path='multi')" - ] - }, { "cell_type": "markdown", - "id": "6", + "id": "5", "metadata": {}, "source": [ "## Set Plotting Engine" @@ -75,7 +65,7 @@ { "cell_type": "code", "execution_count": null, - "id": "7", + "id": "6", "metadata": {}, "outputs": [], "source": [ @@ -86,7 +76,7 @@ }, { "cell_type": "markdown", - "id": "8", + "id": "7", "metadata": {}, "source": [ "## Step 2: Define Crystal Structure\n", @@ -100,7 +90,7 @@ { "cell_type": "code", "execution_count": null, - "id": "9", + "id": "8", "metadata": {}, "outputs": [], "source": [ @@ -110,7 +100,7 @@ }, { "cell_type": "markdown", - "id": "10", + "id": "9", "metadata": {}, "source": [ "#### Set Space Group" @@ -119,7 +109,7 @@ { "cell_type": "code", "execution_count": null, - "id": "11", + "id": "10", "metadata": {}, "outputs": [], "source": [ @@ -129,7 +119,7 @@ }, { "cell_type": "markdown", - "id": "12", + "id": "11", "metadata": {}, "source": [ "#### Set Unit Cell" @@ -138,7 +128,7 @@ { "cell_type": "code", "execution_count": null, - "id": "13", + "id": "12", "metadata": {}, "outputs": [], "source": [ @@ -149,7 +139,7 @@ }, { "cell_type": "markdown", - "id": "14", + "id": "13", "metadata": {}, "source": [ "#### Set Atom Sites" @@ -158,7 +148,7 @@ { "cell_type": "code", "execution_count": null, - "id": "15", + "id": "14", "metadata": {}, "outputs": [], "source": [ @@ -220,7 +210,7 @@ }, { "cell_type": "markdown", - "id": "16", + "id": "15", "metadata": {}, "source": [ "## Define Experiment\n", @@ -234,7 +224,7 @@ { "cell_type": "code", "execution_count": null, - "id": "17", + "id": "16", "metadata": {}, "outputs": [], "source": [ @@ -243,7 +233,7 @@ }, { "cell_type": "markdown", - "id": "18", + "id": "17", "metadata": {}, "source": [ "#### Create Experiments and Set Temperature" @@ -252,7 +242,7 @@ { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "18", "metadata": {}, "outputs": [], "source": [ @@ -267,7 +257,7 @@ }, { "cell_type": "markdown", - "id": "20", + "id": "19", "metadata": {}, "source": [ "#### Set Instrument" @@ -276,7 +266,7 @@ { "cell_type": "code", "execution_count": null, - "id": "21", + "id": "20", "metadata": {}, "outputs": [], "source": [ @@ -287,7 +277,7 @@ }, { "cell_type": "markdown", - "id": "22", + "id": "21", "metadata": {}, "source": [ "#### Set Peak Profile" @@ -296,7 +286,7 @@ { "cell_type": "code", "execution_count": null, - "id": "23", + "id": "22", "metadata": {}, "outputs": [], "source": [ @@ -309,7 +299,7 @@ }, { "cell_type": "markdown", - "id": "24", + "id": "23", "metadata": {}, "source": [ "#### Set Excluded Regions" @@ -318,7 +308,7 @@ { "cell_type": "code", "execution_count": null, - "id": "25", + "id": "24", "metadata": {}, "outputs": [], "source": [ @@ -329,7 +319,7 @@ }, { "cell_type": "markdown", - "id": "26", + "id": "25", "metadata": {}, "source": [ "#### Set Background" @@ -338,7 +328,7 @@ { "cell_type": "code", "execution_count": null, - "id": "27", + "id": "26", "metadata": {}, "outputs": [], "source": [ @@ -361,7 +351,7 @@ }, { "cell_type": "markdown", - "id": "28", + "id": "27", "metadata": {}, "source": [ "#### Set Linked Phases" @@ -370,7 +360,7 @@ { "cell_type": "code", "execution_count": null, - "id": "29", + "id": "28", "metadata": {}, "outputs": [], "source": [ @@ -380,7 +370,7 @@ }, { "cell_type": "markdown", - "id": "30", + "id": "29", "metadata": {}, "source": [ "## Perform Analysis\n", @@ -394,7 +384,7 @@ { "cell_type": "code", "execution_count": null, - "id": "31", + "id": "30", "metadata": {}, "outputs": [], "source": [ @@ -403,7 +393,7 @@ }, { "cell_type": "markdown", - "id": "32", + "id": "31", "metadata": {}, "source": [ "#### Set Free Parameters" @@ -412,7 +402,7 @@ { "cell_type": "code", "execution_count": null, - "id": "33", + "id": "32", "metadata": {}, "outputs": [], "source": [ @@ -443,7 +433,7 @@ { "cell_type": "code", "execution_count": null, - "id": "34", + "id": "33", "metadata": {}, "outputs": [], "source": [ @@ -463,7 +453,7 @@ }, { "cell_type": "markdown", - "id": "35", + "id": "34", "metadata": {}, "source": [ "#### Set Constraints\n", @@ -474,7 +464,7 @@ { "cell_type": "code", "execution_count": null, - "id": "36", + "id": "35", "metadata": {}, "outputs": [], "source": [ @@ -490,7 +480,7 @@ }, { "cell_type": "markdown", - "id": "37", + "id": "36", "metadata": {}, "source": [ "Set constraints." @@ -499,7 +489,7 @@ { "cell_type": "code", "execution_count": null, - "id": "38", + "id": "37", "metadata": {}, "outputs": [], "source": [ @@ -511,7 +501,7 @@ }, { "cell_type": "markdown", - "id": "39", + "id": "38", "metadata": {}, "source": [ "Apply constraints." @@ -520,7 +510,7 @@ { "cell_type": "code", "execution_count": null, - "id": "40", + "id": "39", "metadata": {}, "outputs": [], "source": [ @@ -529,7 +519,7 @@ }, { "cell_type": "markdown", - "id": "41", + "id": "40", "metadata": {}, "source": [ "#### Set Fit Mode and Weights" @@ -538,7 +528,7 @@ { "cell_type": "code", "execution_count": null, - "id": "42", + "id": "41", "metadata": {}, "outputs": [], "source": [ @@ -547,7 +537,7 @@ }, { "cell_type": "markdown", - "id": "43", + "id": "42", "metadata": {}, "source": [ "#### Run Fitting" @@ -556,7 +546,7 @@ { "cell_type": "code", "execution_count": null, - "id": "44", + "id": "43", "metadata": {}, "outputs": [], "source": [ @@ -565,7 +555,7 @@ }, { "cell_type": "markdown", - "id": "45", + "id": "44", "metadata": {}, "source": [ "#### Plot Measured vs Calculated" @@ -574,7 +564,7 @@ { "cell_type": "code", "execution_count": null, - "id": "46", + "id": "45", "metadata": {}, "outputs": [], "source": [ @@ -584,7 +574,7 @@ }, { "cell_type": "markdown", - "id": "47", + "id": "46", "metadata": {}, "source": [ "#### Plot parameters evolution" @@ -593,57 +583,44 @@ { "cell_type": "code", "execution_count": null, - "id": "48", - "metadata": {}, - "outputs": [], - "source": [ - "print(project.structures['cosio'].cell.length_a.unique_name)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "49", + "id": "47", "metadata": {}, "outputs": [], "source": [ - "project.plot_param(structure.cell.length_a, x_axis='temperature')\n", - "\n", - "\n", - "project.plot_param(structure.cell.length_a, x_axis='temperature')\n", - "project.plot_param(structure.cell.length_b, x_axis='temperature')\n", - "project.plot_param(structure.cell.length_c, x_axis='temperature')" + "temperature = project.experiments[0].diffrn.ambient_temperature" ] }, { "cell_type": "code", "execution_count": null, - "id": "50", + "id": "48", "metadata": {}, "outputs": [], "source": [ - "print(project.structures['cosio'].atom_sites['O3'].b_iso.unique_name)" + "project.plot_param_series(structure.cell.length_a, versus=temperature)\n", + "project.plot_param_series(structure.cell.length_b, versus=temperature)\n", + "project.plot_param_series(structure.cell.length_c, versus=temperature)" ] }, { "cell_type": "code", "execution_count": null, - "id": "51", + "id": "49", "metadata": {}, "outputs": [], "source": [ - "project.plot_param(structure.atom_sites['Co1'].b_iso, x_axis='temperature')\n", - "project.plot_param(structure.atom_sites['Co2'].b_iso, x_axis='temperature')\n", - "project.plot_param(structure.atom_sites['Si'].b_iso, x_axis='temperature')\n", - "project.plot_param(structure.atom_sites['O1'].b_iso, x_axis='temperature')\n", - "project.plot_param(structure.atom_sites['O2'].b_iso, x_axis='temperature')\n", - "project.plot_param(structure.atom_sites['O3'].b_iso, x_axis='temperature')" + "project.plot_param_series(structure.atom_sites['Co1'].b_iso, versus=temperature)\n", + "project.plot_param_series(structure.atom_sites['Co2'].b_iso, versus=temperature)\n", + "project.plot_param_series(structure.atom_sites['Si'].b_iso, versus=temperature)\n", + "project.plot_param_series(structure.atom_sites['O1'].b_iso, versus=temperature)\n", + "project.plot_param_series(structure.atom_sites['O2'].b_iso, versus=temperature)\n", + "project.plot_param_series(structure.atom_sites['O3'].b_iso, versus=temperature)" ] }, { "cell_type": "code", "execution_count": null, - "id": "52", + "id": "50", "metadata": {}, "outputs": [], "source": [] diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 00771d1c..c91dfe11 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -298,23 +298,19 @@ # #### Plot parameters evolution # %% -print(project.structures['cosio'].cell.length_a.unique_name) +temperature = project.experiments[0].diffrn.ambient_temperature # %% - -project.plot_param(structure.cell.length_a, x_axis='temperature') -project.plot_param(structure.cell.length_b, x_axis='temperature') -project.plot_param(structure.cell.length_c, x_axis='temperature') - -# %% -print(project.structures['cosio'].atom_sites['O3'].b_iso.unique_name) +project.plot_param_series(structure.cell.length_a, versus=temperature) +project.plot_param_series(structure.cell.length_b, versus=temperature) +project.plot_param_series(structure.cell.length_c, versus=temperature) # %% -project.plot_param(structure.atom_sites['Co1'].b_iso, x_axis='temperature') -project.plot_param(structure.atom_sites['Co2'].b_iso, x_axis='temperature') -project.plot_param(structure.atom_sites['Si'].b_iso, x_axis='temperature') -project.plot_param(structure.atom_sites['O1'].b_iso, x_axis='temperature') -project.plot_param(structure.atom_sites['O2'].b_iso, x_axis='temperature') -project.plot_param(structure.atom_sites['O3'].b_iso, x_axis='temperature') +project.plot_param_series(structure.atom_sites['Co1'].b_iso, versus=temperature) +project.plot_param_series(structure.atom_sites['Co2'].b_iso, versus=temperature) +project.plot_param_series(structure.atom_sites['Si'].b_iso, versus=temperature) +project.plot_param_series(structure.atom_sites['O1'].b_iso, versus=temperature) +project.plot_param_series(structure.atom_sites['O2'].b_iso, versus=temperature) +project.plot_param_series(structure.atom_sites['O3'].b_iso, versus=temperature) # %% diff --git a/src/easydiffraction/display/plotting.py b/src/easydiffraction/display/plotting.py index f88613db..e4b1ad34 100644 --- a/src/easydiffraction/display/plotting.py +++ b/src/easydiffraction/display/plotting.py @@ -569,10 +569,10 @@ def plot_meas_vs_calc( height=self.height, ) - def plot_param( + def plot_param_series( self, unique_name: str, - x_axis: str, + versus_name: str | None, experiments: object, parameter_snapshots: dict[str, dict[str, dict]], ) -> None: @@ -583,8 +583,10 @@ def plot_param( ---------- unique_name : str Unique name of the parameter to plot. - x_axis : str - Condition to use as x-axis (e.g. ``'temperature'``). + versus_name : str | None + Name of the diffrn descriptor to use as the x-axis (e.g. + ``'ambient_temperature'``). When ``None``, the experiment + sequence index is used instead. experiments : object Experiments collection for accessing diffrn conditions. parameter_snapshots : dict[str, dict[str, dict]] @@ -601,16 +603,7 @@ def plot_param( experiment = experiments[expt_name] diffrn = experiment.diffrn - if x_axis == 'temperature': - x_axis_param = diffrn.ambient_temperature - elif x_axis == 'pressure': - x_axis_param = diffrn.ambient_pressure - elif x_axis == 'magnetic_field': - x_axis_param = diffrn.ambient_magnetic_field - elif x_axis == 'electric_field': - x_axis_param = diffrn.ambient_electric_field - else: - x_axis_param = None + x_axis_param = self._resolve_diffrn_descriptor(diffrn, versus_name) if x_axis_param is not None and x_axis_param.value is not None: value = x_axis_param.value @@ -624,7 +617,7 @@ def plot_param( if x_axis_param is not None: axes_labels = [ - x_axis.capitalize(), + x_axis_param.description or x_axis_param.name, f'Parameter value ({param_data["units"]})', ] else: @@ -644,6 +637,39 @@ def plot_param( height=self.height, ) + @staticmethod + def _resolve_diffrn_descriptor( + diffrn: object, + name: str | None, + ) -> object | None: + """ + Return the diffrn descriptor matching *name*, or ``None``. + + Parameters + ---------- + diffrn : object + The diffrn category of an experiment. + name : str | None + Descriptor name (e.g. ``'ambient_temperature'``). + + Returns + ------- + object | None + The matching ``NumericDescriptor``, or ``None`` when *name* + is ``None`` or unrecognised. + """ + if name is None: + return None + if name == 'ambient_temperature': + return diffrn.ambient_temperature + if name == 'ambient_pressure': + return diffrn.ambient_pressure + if name == 'ambient_magnetic_field': + return diffrn.ambient_magnetic_field + if name == 'ambient_electric_field': + return diffrn.ambient_electric_field + return None + class PlotterFactory(RendererFactoryBase): """Factory for plotter implementations.""" diff --git a/src/easydiffraction/project/project.py b/src/easydiffraction/project/project.py index 328c2358..ace0fc95 100644 --- a/src/easydiffraction/project/project.py +++ b/src/easydiffraction/project/project.py @@ -332,7 +332,7 @@ def plot_meas_vs_calc( x=x, ) - def plot_param(self, param: object, x_axis: str) -> None: + def plot_param_series(self, param: object, versus: object | None = None) -> None: """ Plot a parameter's value across sequential fit results. @@ -341,13 +341,17 @@ def plot_param(self, param: object, x_axis: str) -> None: param : object Parameter descriptor whose ``unique_name`` identifies the values to plot. - x_axis : str - Condition to use as x-axis (e.g. ``'temperature'``). + versus : object | None, default=None + A diffrn descriptor (e.g. + ``expt.diffrn.ambient_temperature``) whose value is used as + the x-axis for each experiment. When ``None``, the + experiment sequence number is used instead. """ unique_name = param.unique_name - self.plotter.plot_param( + versus_name = versus.name if versus is not None else None + self.plotter.plot_param_series( unique_name, - x_axis, + versus_name, self.experiments, self.analysis._parameter_snapshots, ) From 8927fdf0ef7efba26319360164c1d66085233e66 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 09:25:51 +0200 Subject: [PATCH 18/29] Clean up tutorial --- docs/docs/tutorials/ed-17.py | 53 ++++++++++++++---------------------- 1 file changed, 21 insertions(+), 32 deletions(-) diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index c91dfe11..4f352499 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -23,14 +23,6 @@ # Create minimal project without name and description project = ed.Project() -# %% [markdown] -# ## Set Plotting Engine - -# %% -# Keep the auto-selected engine. Alternatively, you can uncomment the -# line below to explicitly set the engine to the required one. -# project.plotter.engine = 'plotly' - # %% [markdown] # ## Step 2: Define Crystal Structure # @@ -135,9 +127,14 @@ data_paths = ed.extract_data_paths_from_zip(file_path) for i, data_path in enumerate(data_paths, start=1): name = f'd20_{i}' - project.experiments.add_from_data_path(name=name, data_path=data_path) - project.experiments[name].diffrn.ambient_temperature = ed.extract_metadata( - data_path, r'^TEMP\s+([0-9.]+)' + project.experiments.add_from_data_path( + name=name, + data_path=data_path, + ) + expt = project.experiments[name] + expt.diffrn.ambient_temperature = ed.extract_metadata( + file_path=data_path, + pattern=r'^TEMP\s+([0-9.]+)', ) # %% [markdown] @@ -198,11 +195,6 @@ # # This section shows the analysis process, including how to set up # calculation and fitting engines. -# -# #### Set Minimizer - -# %% -project.analysis.current_minimizer = 'lmfit' # %% [markdown] # #### Set Free Parameters @@ -251,29 +243,29 @@ # Set aliases for parameters. # %% -# project.analysis.aliases.create( -# label='biso_Co1', -# param_uid=project.structures['cosio'].atom_sites['Co1'].b_iso.uid, -# ) -# project.analysis.aliases.create( -# label='biso_Co2', -# param_uid=project.structures['cosio'].atom_sites['Co2'].b_iso.uid, -# ) +project.analysis.aliases.create( + label='biso_Co1', + param_uid=structure.atom_sites['Co1'].b_iso.uid, +) +project.analysis.aliases.create( + label='biso_Co2', + param_uid=structure.atom_sites['Co2'].b_iso.uid, +) # %% [markdown] # Set constraints. # %% -# project.analysis.constraints.create( -# lhs_alias='biso_Co2', -# rhs_expr='biso_Co1', -# ) +project.analysis.constraints.create( + lhs_alias='biso_Co2', + rhs_expr='biso_Co1', +) # %% [markdown] # Apply constraints. # %% -# project.analysis.apply_constraints() +project.analysis.apply_constraints() # %% [markdown] # #### Set Fit Mode and Weights @@ -307,10 +299,7 @@ # %% project.plot_param_series(structure.atom_sites['Co1'].b_iso, versus=temperature) -project.plot_param_series(structure.atom_sites['Co2'].b_iso, versus=temperature) project.plot_param_series(structure.atom_sites['Si'].b_iso, versus=temperature) project.plot_param_series(structure.atom_sites['O1'].b_iso, versus=temperature) project.plot_param_series(structure.atom_sites['O2'].b_iso, versus=temperature) project.plot_param_series(structure.atom_sites['O3'].b_iso, versus=temperature) - -# %% From f31a6abf6e278cc2a603f6804b8871538390f0ad Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 09:49:02 +0200 Subject: [PATCH 19/29] Update docs with new notebook --- docs/docs/tutorials/ed-17.ipynb | 162 +++++++++++++------------------- docs/docs/tutorials/index.json | 7 ++ docs/docs/tutorials/index.md | 3 + docs/mkdocs.yml | 1 + 4 files changed, 74 insertions(+), 99 deletions(-) diff --git a/docs/docs/tutorials/ed-17.ipynb b/docs/docs/tutorials/ed-17.ipynb index 396816e0..3510d50b 100644 --- a/docs/docs/tutorials/ed-17.ipynb +++ b/docs/docs/tutorials/ed-17.ipynb @@ -58,26 +58,6 @@ "cell_type": "markdown", "id": "5", "metadata": {}, - "source": [ - "## Set Plotting Engine" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "6", - "metadata": {}, - "outputs": [], - "source": [ - "# Keep the auto-selected engine. Alternatively, you can uncomment the\n", - "# line below to explicitly set the engine to the required one.\n", - "# project.plotter.engine = 'plotly'" - ] - }, - { - "cell_type": "markdown", - "id": "7", - "metadata": {}, "source": [ "## Step 2: Define Crystal Structure\n", "\n", @@ -90,7 +70,7 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "6", "metadata": {}, "outputs": [], "source": [ @@ -100,7 +80,7 @@ }, { "cell_type": "markdown", - "id": "9", + "id": "7", "metadata": {}, "source": [ "#### Set Space Group" @@ -109,7 +89,7 @@ { "cell_type": "code", "execution_count": null, - "id": "10", + "id": "8", "metadata": {}, "outputs": [], "source": [ @@ -119,7 +99,7 @@ }, { "cell_type": "markdown", - "id": "11", + "id": "9", "metadata": {}, "source": [ "#### Set Unit Cell" @@ -128,7 +108,7 @@ { "cell_type": "code", "execution_count": null, - "id": "12", + "id": "10", "metadata": {}, "outputs": [], "source": [ @@ -139,7 +119,7 @@ }, { "cell_type": "markdown", - "id": "13", + "id": "11", "metadata": {}, "source": [ "#### Set Atom Sites" @@ -148,7 +128,7 @@ { "cell_type": "code", "execution_count": null, - "id": "14", + "id": "12", "metadata": {}, "outputs": [], "source": [ @@ -210,7 +190,7 @@ }, { "cell_type": "markdown", - "id": "15", + "id": "13", "metadata": {}, "source": [ "## Define Experiment\n", @@ -224,7 +204,7 @@ { "cell_type": "code", "execution_count": null, - "id": "16", + "id": "14", "metadata": {}, "outputs": [], "source": [ @@ -233,7 +213,7 @@ }, { "cell_type": "markdown", - "id": "17", + "id": "15", "metadata": {}, "source": [ "#### Create Experiments and Set Temperature" @@ -242,22 +222,27 @@ { "cell_type": "code", "execution_count": null, - "id": "18", + "id": "16", "metadata": {}, "outputs": [], "source": [ "data_paths = ed.extract_data_paths_from_zip(file_path)\n", "for i, data_path in enumerate(data_paths, start=1):\n", " name = f'd20_{i}'\n", - " project.experiments.add_from_data_path(name=name, data_path=data_path)\n", - " project.experiments[name].diffrn.ambient_temperature = ed.extract_metadata(\n", - " data_path, r'^TEMP\\s+([0-9.]+)'\n", + " project.experiments.add_from_data_path(\n", + " name=name,\n", + " data_path=data_path,\n", + " )\n", + " expt = project.experiments[name]\n", + " expt.diffrn.ambient_temperature = ed.extract_metadata(\n", + " file_path=data_path,\n", + " pattern=r'^TEMP\\s+([0-9.]+)',\n", " )" ] }, { "cell_type": "markdown", - "id": "19", + "id": "17", "metadata": {}, "source": [ "#### Set Instrument" @@ -266,7 +251,7 @@ { "cell_type": "code", "execution_count": null, - "id": "20", + "id": "18", "metadata": {}, "outputs": [], "source": [ @@ -277,7 +262,7 @@ }, { "cell_type": "markdown", - "id": "21", + "id": "19", "metadata": {}, "source": [ "#### Set Peak Profile" @@ -286,7 +271,7 @@ { "cell_type": "code", "execution_count": null, - "id": "22", + "id": "20", "metadata": {}, "outputs": [], "source": [ @@ -299,7 +284,7 @@ }, { "cell_type": "markdown", - "id": "23", + "id": "21", "metadata": {}, "source": [ "#### Set Excluded Regions" @@ -308,7 +293,7 @@ { "cell_type": "code", "execution_count": null, - "id": "24", + "id": "22", "metadata": {}, "outputs": [], "source": [ @@ -319,7 +304,7 @@ }, { "cell_type": "markdown", - "id": "25", + "id": "23", "metadata": {}, "source": [ "#### Set Background" @@ -328,7 +313,7 @@ { "cell_type": "code", "execution_count": null, - "id": "26", + "id": "24", "metadata": {}, "outputs": [], "source": [ @@ -351,7 +336,7 @@ }, { "cell_type": "markdown", - "id": "27", + "id": "25", "metadata": {}, "source": [ "#### Set Linked Phases" @@ -360,7 +345,7 @@ { "cell_type": "code", "execution_count": null, - "id": "28", + "id": "26", "metadata": {}, "outputs": [], "source": [ @@ -370,30 +355,18 @@ }, { "cell_type": "markdown", - "id": "29", + "id": "27", "metadata": {}, "source": [ "## Perform Analysis\n", "\n", "This section shows the analysis process, including how to set up\n", - "calculation and fitting engines.\n", - "\n", - "#### Set Minimizer" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "30", - "metadata": {}, - "outputs": [], - "source": [ - "project.analysis.current_minimizer = 'lmfit'" + "calculation and fitting engines." ] }, { "cell_type": "markdown", - "id": "31", + "id": "28", "metadata": {}, "source": [ "#### Set Free Parameters" @@ -402,7 +375,7 @@ { "cell_type": "code", "execution_count": null, - "id": "32", + "id": "29", "metadata": {}, "outputs": [], "source": [ @@ -433,7 +406,7 @@ { "cell_type": "code", "execution_count": null, - "id": "33", + "id": "30", "metadata": {}, "outputs": [], "source": [ @@ -453,7 +426,7 @@ }, { "cell_type": "markdown", - "id": "34", + "id": "31", "metadata": {}, "source": [ "#### Set Constraints\n", @@ -464,23 +437,23 @@ { "cell_type": "code", "execution_count": null, - "id": "35", + "id": "32", "metadata": {}, "outputs": [], "source": [ - "# project.analysis.aliases.create(\n", - "# label='biso_Co1',\n", - "# param_uid=project.structures['cosio'].atom_sites['Co1'].b_iso.uid,\n", - "# )\n", - "# project.analysis.aliases.create(\n", - "# label='biso_Co2',\n", - "# param_uid=project.structures['cosio'].atom_sites['Co2'].b_iso.uid,\n", - "# )" + "project.analysis.aliases.create(\n", + " label='biso_Co1',\n", + " param_uid=structure.atom_sites['Co1'].b_iso.uid,\n", + ")\n", + "project.analysis.aliases.create(\n", + " label='biso_Co2',\n", + " param_uid=structure.atom_sites['Co2'].b_iso.uid,\n", + ")" ] }, { "cell_type": "markdown", - "id": "36", + "id": "33", "metadata": {}, "source": [ "Set constraints." @@ -489,19 +462,19 @@ { "cell_type": "code", "execution_count": null, - "id": "37", + "id": "34", "metadata": {}, "outputs": [], "source": [ - "# project.analysis.constraints.create(\n", - "# lhs_alias='biso_Co2',\n", - "# rhs_expr='biso_Co1',\n", - "# )" + "project.analysis.constraints.create(\n", + " lhs_alias='biso_Co2',\n", + " rhs_expr='biso_Co1',\n", + ")" ] }, { "cell_type": "markdown", - "id": "38", + "id": "35", "metadata": {}, "source": [ "Apply constraints." @@ -510,16 +483,16 @@ { "cell_type": "code", "execution_count": null, - "id": "39", + "id": "36", "metadata": {}, "outputs": [], "source": [ - "# project.analysis.apply_constraints()" + "project.analysis.apply_constraints()" ] }, { "cell_type": "markdown", - "id": "40", + "id": "37", "metadata": {}, "source": [ "#### Set Fit Mode and Weights" @@ -528,7 +501,7 @@ { "cell_type": "code", "execution_count": null, - "id": "41", + "id": "38", "metadata": {}, "outputs": [], "source": [ @@ -537,7 +510,7 @@ }, { "cell_type": "markdown", - "id": "42", + "id": "39", "metadata": {}, "source": [ "#### Run Fitting" @@ -546,7 +519,7 @@ { "cell_type": "code", "execution_count": null, - "id": "43", + "id": "40", "metadata": {}, "outputs": [], "source": [ @@ -555,7 +528,7 @@ }, { "cell_type": "markdown", - "id": "44", + "id": "41", "metadata": {}, "source": [ "#### Plot Measured vs Calculated" @@ -564,7 +537,7 @@ { "cell_type": "code", "execution_count": null, - "id": "45", + "id": "42", "metadata": {}, "outputs": [], "source": [ @@ -574,7 +547,7 @@ }, { "cell_type": "markdown", - "id": "46", + "id": "43", "metadata": {}, "source": [ "#### Plot parameters evolution" @@ -583,7 +556,7 @@ { "cell_type": "code", "execution_count": null, - "id": "47", + "id": "44", "metadata": {}, "outputs": [], "source": [ @@ -593,7 +566,7 @@ { "cell_type": "code", "execution_count": null, - "id": "48", + "id": "45", "metadata": {}, "outputs": [], "source": [ @@ -605,25 +578,16 @@ { "cell_type": "code", "execution_count": null, - "id": "49", + "id": "46", "metadata": {}, "outputs": [], "source": [ "project.plot_param_series(structure.atom_sites['Co1'].b_iso, versus=temperature)\n", - "project.plot_param_series(structure.atom_sites['Co2'].b_iso, versus=temperature)\n", "project.plot_param_series(structure.atom_sites['Si'].b_iso, versus=temperature)\n", "project.plot_param_series(structure.atom_sites['O1'].b_iso, versus=temperature)\n", "project.plot_param_series(structure.atom_sites['O2'].b_iso, versus=temperature)\n", "project.plot_param_series(structure.atom_sites['O3'].b_iso, versus=temperature)" ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "50", - "metadata": {}, - "outputs": [], - "source": [] } ], "metadata": { diff --git a/docs/docs/tutorials/index.json b/docs/docs/tutorials/index.json index d40d1896..3f2f223c 100644 --- a/docs/docs/tutorials/index.json +++ b/docs/docs/tutorials/index.json @@ -110,5 +110,12 @@ "title": "Advanced: Si Joint Bragg+PDF Fit", "description": "Joint refinement of Si crystal structure combining Bragg diffraction (SEPD) and pair distribution function (NOMAD) analysis", "level": "advanced" + }, + "17": { + "url": "https://easyscience.github.io/diffraction-lib/{version}/tutorials/ed-17/ed-17.ipynb", + "original_name": "", + "title": "Structure Refinement: Co2SiO4, D20 (Temperature scan)", + "description": "Sequential Rietveld refinement of Co2SiO4 using constant wavelength neutron powder diffraction data from D20 at ILL across a temperature scan", + "level": "advanced" } } diff --git a/docs/docs/tutorials/index.md b/docs/docs/tutorials/index.md index 5e406e59..ef22e949 100644 --- a/docs/docs/tutorials/index.md +++ b/docs/docs/tutorials/index.md @@ -85,6 +85,9 @@ The tutorials are organized into the following categories. diffraction (SEPD) and pair distribution function (NOMAD) analysis. A single shared structure is refined simultaneously against both datasets. +- [Co2SiO4 Temperature scan](ed-17.ipynb) – Sequential Rietveld + refinement of Co2SiO4 using constant wavelength neutron powder + diffraction data from D20 at ILL across a temperature scan. ## Workshops & Schools diff --git a/docs/mkdocs.yml b/docs/mkdocs.yml index 55ca5f22..c272bdec 100644 --- a/docs/mkdocs.yml +++ b/docs/mkdocs.yml @@ -211,6 +211,7 @@ nav: - PbSO4 NPD+XRD: tutorials/ed-4.ipynb - LBCO+Si McStas: tutorials/ed-9.ipynb - Si Bragg+PDF: tutorials/ed-16.ipynb + - Co2SiO4 T-scan: tutorials/ed-17.ipynb - Workshops & Schools: - DMSC Summer School: tutorials/ed-13.ipynb - API Reference: From e929afa30c2d98460d302469632c28c6301dca16 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 10:17:26 +0200 Subject: [PATCH 20/29] Simplify constraints API to single expression string --- docs/docs/tutorials/ed-17.py | 3 +- docs/docs/tutorials/ed-3.py | 5 +- docs/docs/tutorials/ed-5.py | 3 +- .../user-guide/analysis-workflow/analysis.md | 33 +++---- .../user-guide/analysis-workflow/project.md | 7 +- src/easydiffraction/analysis/analysis.py | 19 +--- .../analysis/categories/aliases/default.py | 2 +- .../categories/constraints/default.py | 91 +++++++++++-------- src/easydiffraction/core/singleton.py | 4 +- ..._powder-diffraction_constant-wavelength.py | 4 +- .../analysis/categories/test_constraints.py | 10 +- 11 files changed, 89 insertions(+), 92 deletions(-) diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 4f352499..77ae9320 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -257,8 +257,7 @@ # %% project.analysis.constraints.create( - lhs_alias='biso_Co2', - rhs_expr='biso_Co1', + expression='biso_Co2 = biso_Co1', ) # %% [markdown] diff --git a/docs/docs/tutorials/ed-3.py b/docs/docs/tutorials/ed-3.py index 051faae0..23b60d88 100644 --- a/docs/docs/tutorials/ed-3.py +++ b/docs/docs/tutorials/ed-3.py @@ -578,7 +578,7 @@ # Set constraints. # %% -project.analysis.constraints.create(lhs_alias='biso_Ba', rhs_expr='biso_La') +project.analysis.constraints.create(expression='biso_Ba = biso_La') # %% [markdown] # Show defined constraints. @@ -648,8 +648,7 @@ # %% project.analysis.constraints.create( - lhs_alias='occ_Ba', - rhs_expr='1 - occ_La', + expression='occ_Ba = 1 - occ_La', ) # %% [markdown] diff --git a/docs/docs/tutorials/ed-5.py b/docs/docs/tutorials/ed-5.py index f7a30da2..74e1d887 100644 --- a/docs/docs/tutorials/ed-5.py +++ b/docs/docs/tutorials/ed-5.py @@ -267,8 +267,7 @@ # %% project.analysis.constraints.create( - lhs_alias='biso_Co2', - rhs_expr='biso_Co1', + expression='biso_Co2 = biso_Co1', ) # %% [markdown] diff --git a/docs/docs/user-guide/analysis-workflow/analysis.md b/docs/docs/user-guide/analysis-workflow/analysis.md index f0341519..76aaa699 100644 --- a/docs/docs/user-guide/analysis-workflow/analysis.md +++ b/docs/docs/user-guide/analysis-workflow/analysis.md @@ -294,23 +294,17 @@ project.analysis.aliases.create( ### Setting Constraints Now that you have set the aliases, you can define constraints using the -`add` method of the `constraints` object. Constraints are defined by -specifying the **left-hand side (lhs) alias** and the **right-hand side -(rhs) expression**. The rhs expression can be a simple alias or a more -complex expression involving other aliases. +`create` method of the `constraints` object. Each constraint is a single +expression string of the form `lhs = rhs`, where the left-hand side is +an alias and the right-hand side is an expression involving other +aliases. An example of setting constraints for the aliases defined above: ```python -project.analysis.constraints.create( - lhs_alias='biso_Ba', - rhs_expr='biso_La', -) +project.analysis.constraints.create(expression='biso_Ba = biso_La') -project.analysis.constraints.create( - lhs_alias='occ_Ba', - rhs_expr='1 - occ_La', -) +project.analysis.constraints.create(expression='occ_Ba = 1 - occ_La') ``` These constraints ensure that the `biso_Ba` parameter is equal to @@ -332,10 +326,10 @@ The example of the output is: User defined constraints -| lhs_alias | rhs_expr | full expression | -| --------- | ---------- | ------------------- | -| biso_Ba | biso_La | biso_Ba = biso_La | -| occ_Ba | 1 - occ_La | occ_Ba = 1 - occ_La | +| expression | +| ------------------- | +| biso_Ba = biso_La | +| occ_Ba = 1 - occ_La | ## Analysis as CIF @@ -363,10 +357,9 @@ Example output: │ occ_Ba lbco.atom_site.Ba.occupancy │ │ │ │ loop_ │ -│ _constraint.lhs_alias │ -│ _constraint.rhs_expr │ -│ biso_Ba biso_La │ -│ occ_Ba "1 - occ_La" │ +│ _constraint.expression │ +│ "biso_Ba = biso_La" │ +│ "occ_Ba = 1 - occ_La" │ ╘════════════════════════════════════════════════╛ ``` diff --git a/docs/docs/user-guide/analysis-workflow/project.md b/docs/docs/user-guide/analysis-workflow/project.md index ad41f852..60c944b9 100644 --- a/docs/docs/user-guide/analysis-workflow/project.md +++ b/docs/docs/user-guide/analysis-workflow/project.md @@ -260,10 +260,9 @@ occ_La lbco.atom_site.La.occupancy occ_Ba lbco.atom_site.Ba.occupancy loop_ -_constraint.lhs_alias -_constraint.rhs_expr -biso_Ba biso_La -occ_Ba "1 - occ_La" +_constraint.expression +"biso_Ba = biso_La" +"occ_Ba = 1 - occ_La" diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index 41874c48..f97c2e13 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -551,29 +551,18 @@ def joint_fit_experiments(self) -> object: def show_constraints(self) -> None: """Print a table of all user-defined symbolic constraints.""" - constraints_dict = dict(self.constraints) - if not self.constraints._items: log.warning('No constraints defined.') return rows = [] - for constraint in constraints_dict.values(): - row = { - 'lhs_alias': constraint.lhs_alias.value, - 'rhs_expr': constraint.rhs_expr.value, - 'full expression': f'{constraint.lhs_alias.value} = {constraint.rhs_expr.value}', - } - rows.append(row) - - headers = ['lhs_alias', 'rhs_expr', 'full expression'] - alignments = ['left', 'left', 'left'] - rows = [[row[header] for header in headers] for row in rows] + for constraint in self.constraints: + rows.append([constraint.expression.value]) console.paragraph('User defined constraints') render_table( - columns_headers=headers, - columns_alignment=alignments, + columns_headers=['expression'], + columns_alignment=['left'], columns_data=rows, ) diff --git a/src/easydiffraction/analysis/categories/aliases/default.py b/src/easydiffraction/analysis/categories/aliases/default.py index 63cc5f28..7b1e0df0 100644 --- a/src/easydiffraction/analysis/categories/aliases/default.py +++ b/src/easydiffraction/analysis/categories/aliases/default.py @@ -34,7 +34,7 @@ def __init__(self) -> None: name='label', description='...', # TODO value_spec=AttributeSpec( - default='_', + default='_', # TODO, Maybe None? validator=RegexValidator(pattern=r'^[A-Za-z_][A-Za-z0-9_]*$'), ), cif_handler=CifHandler(names=['_alias.label']), diff --git a/src/easydiffraction/analysis/categories/constraints/default.py b/src/easydiffraction/analysis/categories/constraints/default.py index 71d61d95..3bb1b77e 100644 --- a/src/easydiffraction/analysis/categories/constraints/default.py +++ b/src/easydiffraction/analysis/categories/constraints/default.py @@ -3,8 +3,9 @@ """ Simple symbolic constraint between parameters. -Represents an equation of the form ``lhs_alias = rhs_expr`` where -``rhs_expr`` is evaluated elsewhere by the analysis engine. +Represents an equation of the form ``lhs_alias = rhs_expr`` stored as a +single expression string. The left- and right-hand sides are derived by +splitting the expression at the ``=`` sign. """ from __future__ import annotations @@ -21,66 +22,70 @@ class Constraint(CategoryItem): - """Single constraint item.""" + """Single constraint item stored as ``lhs = rhs`` expression.""" def __init__(self) -> None: super().__init__() - self._lhs_alias = StringDescriptor( - name='lhs_alias', - description='Left-hand side of the equation.', # TODO + self._expression = StringDescriptor( + name='expression', + description='Constraint equation, e.g. "occ_Ba = 1 - occ_La".', value_spec=AttributeSpec( - default='...', # TODO + default='_', # TODO, Maybe None? validator=RegexValidator(pattern=r'.*'), ), - cif_handler=CifHandler(names=['_constraint.lhs_alias']), - ) - self._rhs_expr = StringDescriptor( - name='rhs_expr', - description='Right-hand side expression.', # TODO - value_spec=AttributeSpec( - default='...', # TODO - validator=RegexValidator(pattern=r'.*'), - ), - cif_handler=CifHandler(names=['_constraint.rhs_expr']), + cif_handler=CifHandler(names=['_constraint.expression']), ) self._identity.category_code = 'constraint' - self._identity.category_entry_name = lambda: str(self.lhs_alias.value) + self._identity.category_entry_name = lambda: self.lhs_alias # ------------------------------------------------------------------ # Public properties # ------------------------------------------------------------------ @property - def lhs_alias(self) -> StringDescriptor: + def expression(self) -> StringDescriptor: """ - Left-hand side of the equation. + Full constraint equation (e.g. ``'occ_Ba = 1 - occ_La'``). Reading this property returns the underlying - ``StringDescriptor`` object. Assigning to it updates the - parameter value. + ``StringDescriptor`` object. Assigning to it updates the value. """ - return self._lhs_alias + return self._expression - @lhs_alias.setter - def lhs_alias(self, value: str) -> None: - self._lhs_alias.value = value + @expression.setter + def expression(self, value: str) -> None: + self._expression.value = value @property - def rhs_expr(self) -> StringDescriptor: - """ - Right-hand side expression. + def lhs_alias(self) -> str: + """Left-hand side alias derived from the expression.""" + return self._split_expression()[0] - Reading this property returns the underlying - ``StringDescriptor`` object. Assigning to it updates the - parameter value. + @property + def rhs_expr(self) -> str: + """Right-hand side expression derived from the expression.""" + return self._split_expression()[1] + + # ------------------------------------------------------------------ + # Internal helpers + # ------------------------------------------------------------------ + + def _split_expression(self) -> tuple[str, str]: """ - return self._rhs_expr + Split the expression at the first ``=`` sign. - @rhs_expr.setter - def rhs_expr(self, value: str) -> None: - self._rhs_expr.value = value + Returns + ------- + tuple[str, str] + ``(lhs_alias, rhs_expr)`` with whitespace stripped. + """ + raw = self._expression.value or '' + if '=' not in raw: + return (raw.strip(), '') + lhs, rhs = raw.split('=', 1) + return (lhs.strip(), rhs.strip()) @ConstraintsFactory.register @@ -98,6 +103,20 @@ def __init__(self) -> None: """Create an empty constraints collection.""" super().__init__(item_type=Constraint) + def create(self, *, expression: str) -> None: + """ + Create a constraint from an expression string. + + Parameters + ---------- + expression : str + Constraint equation, e.g. ``'biso_Co2 = biso_Co1'`` or + ``'occ_Ba = 1 - occ_La'``. + """ + item = Constraint() + item.expression = expression + self.add(item) + def _update(self, called_by_minimizer: bool = False) -> None: del called_by_minimizer diff --git a/src/easydiffraction/core/singleton.py b/src/easydiffraction/core/singleton.py index 9033822a..d40e62bc 100644 --- a/src/easydiffraction/core/singleton.py +++ b/src/easydiffraction/core/singleton.py @@ -129,8 +129,8 @@ def _parse_constraints(self) -> None: self._parsed_constraints = [] for expr_obj in self._constraints: - lhs_alias = expr_obj.lhs_alias.value - rhs_expr = expr_obj.rhs_expr.value + lhs_alias = expr_obj.lhs_alias + rhs_expr = expr_obj.rhs_expr if lhs_alias and rhs_expr: constraint = (lhs_alias.strip(), rhs_expr.strip()) diff --git a/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py b/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py index 5045dd27..7a98c15d 100644 --- a/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py +++ b/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py @@ -293,8 +293,8 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None: ) # Set constraints - project.analysis.constraints.create(lhs_alias='biso_Ba', rhs_expr='biso_La') - project.analysis.constraints.create(lhs_alias='occ_Ba', rhs_expr='1 - occ_La') + project.analysis.constraints.create(expression='biso_Ba = biso_La') + project.analysis.constraints.create(expression='occ_Ba = 1 - occ_La') # Apply constraints project.analysis.apply_constraints() diff --git a/tests/unit/easydiffraction/analysis/categories/test_constraints.py b/tests/unit/easydiffraction/analysis/categories/test_constraints.py index 443f9b1b..15dddc4f 100644 --- a/tests/unit/easydiffraction/analysis/categories/test_constraints.py +++ b/tests/unit/easydiffraction/analysis/categories/test_constraints.py @@ -7,10 +7,10 @@ def test_constraint_creation_and_collection(): c = Constraint() - c.lhs_alias = 'a' - c.rhs_expr = 'b + c' - assert c.lhs_alias.value == 'a' + c.expression = 'a = b + c' + assert c.lhs_alias == 'a' + assert c.rhs_expr == 'b + c' coll = Constraints() - coll.create(lhs_alias='a', rhs_expr='b + c') + coll.create(expression='a = b + c') assert 'a' in coll.names - assert coll['a'].rhs_expr.value == 'b + c' + assert coll['a'].rhs_expr == 'b + c' From 451c685a208d9192c3a6740d3aae373ebc00bf99 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 10:18:56 +0200 Subject: [PATCH 21/29] Fix docstring lint errors in CollectionBase.__getitem__ --- src/easydiffraction/core/collection.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/easydiffraction/core/collection.py b/src/easydiffraction/core/collection.py index bd7ff4c0..8f590b07 100644 --- a/src/easydiffraction/core/collection.py +++ b/src/easydiffraction/core/collection.py @@ -42,12 +42,13 @@ def __getitem__(self, key: str | int) -> GuardedBase: key : str | int Identity key (str) or zero-based positional index (int). + Returns + ------- + GuardedBase + The item matching the given key or index. + Raises ------ - KeyError - If a string key is not found. - IndexError - If an integer index is out of range. TypeError If *key* is neither ``str`` nor ``int``. """ From 45d99f3b9727b88a6dfcee58db866601576c8327 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 10:39:44 +0200 Subject: [PATCH 22/29] New dataset and update tutorials --- docs/docs/tutorials/ed-17.ipynb | 5 ++--- docs/docs/tutorials/ed-17.py | 2 +- docs/docs/tutorials/ed-3.ipynb | 5 ++--- docs/docs/tutorials/ed-5.ipynb | 3 +-- src/easydiffraction/utils/utils.py | 2 +- 5 files changed, 7 insertions(+), 10 deletions(-) diff --git a/docs/docs/tutorials/ed-17.ipynb b/docs/docs/tutorials/ed-17.ipynb index 3510d50b..35b3e062 100644 --- a/docs/docs/tutorials/ed-17.ipynb +++ b/docs/docs/tutorials/ed-17.ipynb @@ -208,7 +208,7 @@ "metadata": {}, "outputs": [], "source": [ - "file_path = ed.download_data(id=25, destination='data')" + "file_path = ed.download_data(id=26, destination='data')" ] }, { @@ -467,8 +467,7 @@ "outputs": [], "source": [ "project.analysis.constraints.create(\n", - " lhs_alias='biso_Co2',\n", - " rhs_expr='biso_Co1',\n", + " expression='biso_Co2 = biso_Co1',\n", ")" ] }, diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 77ae9320..8a1ea838 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -118,7 +118,7 @@ # #### Download Measured Data # %% -file_path = ed.download_data(id=25, destination='data') +file_path = ed.download_data(id=26, destination='data') # %% [markdown] # #### Create Experiments and Set Temperature diff --git a/docs/docs/tutorials/ed-3.ipynb b/docs/docs/tutorials/ed-3.ipynb index 0fadb404..5104fcab 100644 --- a/docs/docs/tutorials/ed-3.ipynb +++ b/docs/docs/tutorials/ed-3.ipynb @@ -1429,7 +1429,7 @@ "metadata": {}, "outputs": [], "source": [ - "project.analysis.constraints.create(lhs_alias='biso_Ba', rhs_expr='biso_La')" + "project.analysis.constraints.create(expression='biso_Ba = biso_La')" ] }, { @@ -1614,8 +1614,7 @@ "outputs": [], "source": [ "project.analysis.constraints.create(\n", - " lhs_alias='occ_Ba',\n", - " rhs_expr='1 - occ_La',\n", + " expression='occ_Ba = 1 - occ_La',\n", ")" ] }, diff --git a/docs/docs/tutorials/ed-5.ipynb b/docs/docs/tutorials/ed-5.ipynb index 2ee5ec1a..903fe2ae 100644 --- a/docs/docs/tutorials/ed-5.ipynb +++ b/docs/docs/tutorials/ed-5.ipynb @@ -527,8 +527,7 @@ "outputs": [], "source": [ "project.analysis.constraints.create(\n", - " lhs_alias='biso_Co2',\n", - " rhs_expr='biso_Co1',\n", + " expression='biso_Co2 = biso_Co1',\n", ")" ] }, diff --git a/src/easydiffraction/utils/utils.py b/src/easydiffraction/utils/utils.py index b8a90105..07d104dc 100644 --- a/src/easydiffraction/utils/utils.py +++ b/src/easydiffraction/utils/utils.py @@ -74,7 +74,7 @@ def _fetch_data_index() -> dict: _validate_url(index_url) # macOS: sha256sum index.json - index_hash = 'sha256:29019e8c98632457a1244a5ad55a39a5b00dcc3d002c89f880d9fa49e3ce581f' + index_hash = 'sha256:17d73be8367278e1d56a4846593e48819d90c0bd181b80e8202a7f9822a584a9' destination_dirname = 'easydiffraction' destination_fname = 'data-index.json' cache_dir = pooch.os_cache(destination_dirname) From 94f32ecac001b9b0be459271bda7fd346744ceba Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 12:50:23 +0200 Subject: [PATCH 23/29] Update T-scan notebook --- docs/docs/tutorials/ed-13.ipynb | 2 +- docs/docs/tutorials/ed-17.ipynb | 4 ++-- docs/docs/tutorials/ed-17.py | 4 ++-- src/easydiffraction/utils/utils.py | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/docs/docs/tutorials/ed-13.ipynb b/docs/docs/tutorials/ed-13.ipynb index 1784c55a..a31467a1 100644 --- a/docs/docs/tutorials/ed-13.ipynb +++ b/docs/docs/tutorials/ed-13.ipynb @@ -2913,7 +2913,7 @@ ], "metadata": { "jupytext": { - "cell_metadata_filter": "title,tags,-all", + "cell_metadata_filter": "tags,title,-all", "main_language": "python", "notebook_metadata_filter": "-all" } diff --git a/docs/docs/tutorials/ed-17.ipynb b/docs/docs/tutorials/ed-17.ipynb index 35b3e062..566c1783 100644 --- a/docs/docs/tutorials/ed-17.ipynb +++ b/docs/docs/tutorials/ed-17.ipynb @@ -5,7 +5,7 @@ "id": "0", "metadata": {}, "source": [ - "# Structure Refinement: Co2SiO4, D20 (Temperature scan)\n", + "# Structure Refinement: Co2SiO4, D20 (T-scan)\n", "\n", "This example demonstrates a Rietveld refinement of Co2SiO4 crystal\n", "structure using constant wavelength neutron powder diffraction data\n", @@ -208,7 +208,7 @@ "metadata": {}, "outputs": [], "source": [ - "file_path = ed.download_data(id=26, destination='data')" + "file_path = ed.download_data(id=27, destination='data')" ] }, { diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 8a1ea838..0f059849 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -1,5 +1,5 @@ # %% [markdown] -# # Structure Refinement: Co2SiO4, D20 (Temperature scan) +# # Structure Refinement: Co2SiO4, D20 (T-scan) # # This example demonstrates a Rietveld refinement of Co2SiO4 crystal # structure using constant wavelength neutron powder diffraction data @@ -118,7 +118,7 @@ # #### Download Measured Data # %% -file_path = ed.download_data(id=26, destination='data') +file_path = ed.download_data(id=27, destination='data') # %% [markdown] # #### Create Experiments and Set Temperature diff --git a/src/easydiffraction/utils/utils.py b/src/easydiffraction/utils/utils.py index 07d104dc..5527629f 100644 --- a/src/easydiffraction/utils/utils.py +++ b/src/easydiffraction/utils/utils.py @@ -74,7 +74,7 @@ def _fetch_data_index() -> dict: _validate_url(index_url) # macOS: sha256sum index.json - index_hash = 'sha256:17d73be8367278e1d56a4846593e48819d90c0bd181b80e8202a7f9822a584a9' + index_hash = 'sha256:f421aab32ec532782dc62f4440a97320e5cec23b9e64f5ae3f8a3e818d013430' destination_dirname = 'easydiffraction' destination_fname = 'data-index.json' cache_dir = pooch.os_cache(destination_dirname) From 7b5193b352eff29af886d24900ba4ff47d0103b7 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 13:42:39 +0200 Subject: [PATCH 24/29] Add fit verbosity parameter with full, short and silent modes --- src/easydiffraction/analysis/analysis.py | 84 ++++++++++++++++--- .../analysis/categories/fit_mode/__init__.py | 1 + .../analysis/categories/fit_mode/enums.py | 15 +++- .../analysis/fit_helpers/tracking.py | 14 +++- src/easydiffraction/analysis/fitting.py | 6 +- .../analysis/minimizers/base.py | 15 +++- .../easydiffraction/analysis/test_fitting.py | 4 +- 7 files changed, 122 insertions(+), 17 deletions(-) diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index f97c2e13..7e533ed3 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -11,6 +11,7 @@ from easydiffraction.analysis.categories.constraints.factory import ConstraintsFactory from easydiffraction.analysis.categories.fit_mode import FitModeEnum from easydiffraction.analysis.categories.fit_mode import FitModeFactory +from easydiffraction.analysis.categories.fit_mode import FitVerbosityEnum from easydiffraction.analysis.categories.joint_fit_experiments import JointFitExperiments from easydiffraction.analysis.fitting import Fitter from easydiffraction.analysis.minimizers.factory import MinimizerFactory @@ -576,7 +577,7 @@ def apply_constraints(self) -> None: self.constraints_handler.set_constraints(self.constraints) self.constraints_handler.apply() - def fit(self) -> None: + def fit(self, verbosity: str = 'full') -> None: """ Execute fitting for all experiments. @@ -593,11 +594,21 @@ def fit(self) -> None: programmatically (e.g., ``analysis.fit_results.reduced_chi_square``). - Example:: - - project.analysis.fit() project.analysis.show_fit_results() # - Display results + Parameters + ---------- + verbosity : str, default='full' + Console output verbosity: ``'full'`` for detailed per- + experiment progress, ``'short'`` for a + one-row-per-experiment summary table, or ``'silent'`` for no + output. + + Raises + ------ + NotImplementedError + If the fit mode is not ``'single'`` or ``'joint'``. """ + verb = FitVerbosityEnum(verbosity) + structures = self.project.structures if not structures: log.warning('No structures found in the project. Cannot run fit.') @@ -615,24 +626,52 @@ def fit(self) -> None: if not len(self._joint_fit_experiments): for id in experiments.names: self._joint_fit_experiments.create(id=id, weight=0.5) - console.paragraph( - f"Using all experiments 🔬 {experiments.names} for '{mode.value}' fitting" - ) + if verb is not FitVerbosityEnum.SILENT: + console.paragraph( + f"Using all experiments 🔬 {experiments.names} for '{mode.value}' fitting" + ) self.fitter.fit( structures, experiments, weights=self._joint_fit_experiments, analysis=self, + verbosity=verb, ) # After fitting, get the results self.fit_results = self.fitter.results elif mode is FitModeEnum.SINGLE: + expt_names = experiments.names + num_expts = len(expt_names) + + # Short mode: print header and create display handle once + short_headers = ['experiment', 'χ²', 'iterations', 'status'] + short_alignments = ['left', 'right', 'right', 'center'] + short_rows: list[list[str]] = [] + short_display_handle: object | None = None + if verb is FitVerbosityEnum.SHORT: + from easydiffraction.analysis.fit_helpers.tracking import _make_display_handle + + first = expt_names[0] + last = expt_names[-1] + minimizer_name = self.fitter.selection + console.paragraph( + f"Using {num_expts} experiments 🔬 from '{first}' to " + f"'{last}' for '{mode.value}' fitting" + ) + console.print(f"🚀 Starting fit process with '{minimizer_name}'...") + console.print('📈 Goodness-of-fit (reduced χ²) per experiment:') + short_display_handle = _make_display_handle() + # TODO: Find a better way without creating dummy # experiments? - for expt_name in experiments.names: - console.paragraph(f"Using experiment 🔬 '{expt_name}' for '{mode.value}' fitting") + for _idx, expt_name in enumerate(expt_names, start=1): + if verb is FitVerbosityEnum.FULL: + console.paragraph( + f"Using experiment 🔬 '{expt_name}' for '{mode.value}' fitting" + ) + experiment = experiments[expt_name] dummy_experiments = Experiments() # TODO: Find a better name @@ -646,6 +685,7 @@ def fit(self) -> None: structures, dummy_experiments, analysis=self, + verbosity=verb, ) # After fitting, snapshot parameter values before @@ -661,6 +701,30 @@ def fit(self) -> None: self._parameter_snapshots[expt_name] = snapshot self.fit_results = results + # Short mode: append one summary row and update in-place + if verb is FitVerbosityEnum.SHORT: + chi2_str = ( + f'{results.reduced_chi_square:.2f}' + if results.reduced_chi_square is not None + else '—' + ) + iters = str(self.fitter.minimizer.tracker.best_iteration or 0) + status = '✅' if results.success else '❌' + short_rows.append([expt_name, chi2_str, iters, status]) + render_table( + columns_headers=short_headers, + columns_alignment=short_alignments, + columns_data=short_rows, + display_handle=short_display_handle, + ) + + # Short mode: close the display handle + if short_display_handle is not None and hasattr(short_display_handle, 'close'): + from contextlib import suppress + + with suppress(Exception): + short_display_handle.close() + else: raise NotImplementedError(f'Fit mode {mode.value} not implemented yet.') diff --git a/src/easydiffraction/analysis/categories/fit_mode/__init__.py b/src/easydiffraction/analysis/categories/fit_mode/__init__.py index 058d054c..f6f38111 100644 --- a/src/easydiffraction/analysis/categories/fit_mode/__init__.py +++ b/src/easydiffraction/analysis/categories/fit_mode/__init__.py @@ -2,5 +2,6 @@ # SPDX-License-Identifier: BSD-3-Clause from easydiffraction.analysis.categories.fit_mode.enums import FitModeEnum +from easydiffraction.analysis.categories.fit_mode.enums import FitVerbosityEnum from easydiffraction.analysis.categories.fit_mode.factory import FitModeFactory from easydiffraction.analysis.categories.fit_mode.fit_mode import FitMode diff --git a/src/easydiffraction/analysis/categories/fit_mode/enums.py b/src/easydiffraction/analysis/categories/fit_mode/enums.py index 5e904eae..32e9d6b9 100644 --- a/src/easydiffraction/analysis/categories/fit_mode/enums.py +++ b/src/easydiffraction/analysis/categories/fit_mode/enums.py @@ -1,6 +1,6 @@ # SPDX-FileCopyrightText: 2026 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause -"""Enumeration for fit-mode values.""" +"""Enumerations for fit-mode and fit-verbosity values.""" from __future__ import annotations @@ -24,3 +24,16 @@ def description(self) -> str: return 'Independent fitting of each experiment; no shared parameters' elif self is FitModeEnum.JOINT: return 'Simultaneous fitting of all experiments; some parameters are shared' + + +class FitVerbosityEnum(str, Enum): + """Console output verbosity during fitting.""" + + FULL = 'full' + SHORT = 'short' + SILENT = 'silent' + + @classmethod + def default(cls) -> FitVerbosityEnum: + """Return the default verbosity (FULL).""" + return cls.FULL diff --git a/src/easydiffraction/analysis/fit_helpers/tracking.py b/src/easydiffraction/analysis/fit_helpers/tracking.py index eb32f3ea..1704a868 100644 --- a/src/easydiffraction/analysis/fit_helpers/tracking.py +++ b/src/easydiffraction/analysis/fit_helpers/tracking.py @@ -18,6 +18,7 @@ display = None clear_output = None +from easydiffraction.analysis.categories.fit_mode.enums import FitVerbosityEnum from easydiffraction.analysis.fit_helpers.metrics import calculate_reduced_chi_square from easydiffraction.utils.environment import in_jupyter from easydiffraction.utils.utils import render_table @@ -101,6 +102,7 @@ def __init__(self) -> None: self._best_chi2: Optional[float] = None self._best_iteration: Optional[int] = None self._fitting_time: Optional[float] = None + self._verbosity: FitVerbosityEnum = FitVerbosityEnum.FULL self._df_rows: List[List[str]] = [] self._display_handle: Optional[object] = None @@ -223,6 +225,11 @@ def start_tracking(self, minimizer_name: str) -> None: minimizer_name : str Name of the minimizer used for the run. """ + if self._verbosity is FitVerbosityEnum.SILENT: + return + if self._verbosity is FitVerbosityEnum.SHORT: + return + console.print(f"🚀 Starting fit process with '{minimizer_name}'...") console.print('📈 Goodness-of-fit (reduced χ²) change:') @@ -247,9 +254,11 @@ def add_tracking_info(self, row: List[str]) -> None: row : List[str] Columns corresponding to DEFAULT_HEADERS. """ + self._df_rows.append(row) + if self._verbosity is not FitVerbosityEnum.FULL: + return # Append and update via the active handle (Jupyter or # terminal live) - self._df_rows.append(row) render_table( columns_headers=DEFAULT_HEADERS, columns_alignment=DEFAULT_ALIGNMENTS, @@ -267,6 +276,9 @@ def finish_tracking(self) -> None: ] self.add_tracking_info(row) + if self._verbosity is not FitVerbosityEnum.FULL: + return + # Close terminal live if used if self._display_handle is not None and hasattr(self._display_handle, 'close'): with suppress(Exception): diff --git a/src/easydiffraction/analysis/fitting.py b/src/easydiffraction/analysis/fitting.py index fa6c0368..5034c40f 100644 --- a/src/easydiffraction/analysis/fitting.py +++ b/src/easydiffraction/analysis/fitting.py @@ -9,6 +9,7 @@ import numpy as np +from easydiffraction.analysis.categories.fit_mode.enums import FitVerbosityEnum from easydiffraction.analysis.fit_helpers.metrics import get_reliability_inputs from easydiffraction.analysis.minimizers.factory import MinimizerFactory from easydiffraction.core.variable import Parameter @@ -34,6 +35,7 @@ def fit( experiments: Experiments, weights: Optional[np.array] = None, analysis: object = None, + verbosity: FitVerbosityEnum = FitVerbosityEnum.FULL, ) -> None: """ Run the fitting process. @@ -53,6 +55,8 @@ def fit( analysis : object, default=None Optional Analysis object to update its categories during fitting. + verbosity : FitVerbosityEnum, default=FitVerbosityEnum.FULL + Console output verbosity. """ params = structures.free_parameters + experiments.free_parameters @@ -87,7 +91,7 @@ def objective_function(engine_params: Dict[str, Any]) -> np.ndarray: ) # Perform fitting - self.results = self.minimizer.fit(params, objective_function) + self.results = self.minimizer.fit(params, objective_function, verbosity=verbosity) def _process_fit_results( self, diff --git a/src/easydiffraction/analysis/minimizers/base.py b/src/easydiffraction/analysis/minimizers/base.py index f8499dad..f1d7eb49 100644 --- a/src/easydiffraction/analysis/minimizers/base.py +++ b/src/easydiffraction/analysis/minimizers/base.py @@ -11,6 +11,7 @@ import numpy as np +from easydiffraction.analysis.categories.fit_mode.enums import FitVerbosityEnum from easydiffraction.analysis.fit_helpers.reporting import FitResults from easydiffraction.analysis.fit_helpers.tracking import FitProgressTracker @@ -42,7 +43,11 @@ def __init__( self._fitting_time: Optional[float] = None self.tracker: FitProgressTracker = FitProgressTracker() - def _start_tracking(self, minimizer_name: str) -> None: + def _start_tracking( + self, + minimizer_name: str, + verbosity: FitVerbosityEnum = FitVerbosityEnum.FULL, + ) -> None: """ Initialize progress tracking and timer. @@ -50,8 +55,11 @@ def _start_tracking(self, minimizer_name: str) -> None: ---------- minimizer_name : str Human-readable name shown in progress. + verbosity : FitVerbosityEnum, default=FitVerbosityEnum.FULL + Console output verbosity. """ self.tracker.reset() + self.tracker._verbosity = verbosity self.tracker.start_tracking(minimizer_name) self.tracker.start_timer() @@ -136,6 +144,7 @@ def fit( self, parameters: List[object], objective_function: Callable[..., object], + verbosity: FitVerbosityEnum = FitVerbosityEnum.FULL, ) -> FitResults: """ Run the full minimization workflow. @@ -147,6 +156,8 @@ def fit( objective_function : Callable[..., object] Callable returning residuals for a given set of engine arguments. + verbosity : FitVerbosityEnum, default=FitVerbosityEnum.FULL + Console output verbosity. Returns ------- @@ -157,7 +168,7 @@ def fit( if self.method is not None: minimizer_name += f' ({self.method})' - self._start_tracking(minimizer_name) + self._start_tracking(minimizer_name, verbosity=verbosity) solver_args = self._prepare_solver_args(parameters) raw_result = self._run_solver(objective_function, **solver_args) diff --git a/tests/unit/easydiffraction/analysis/test_fitting.py b/tests/unit/easydiffraction/analysis/test_fitting.py index 2f703f77..ed9ea419 100644 --- a/tests/unit/easydiffraction/analysis/test_fitting.py +++ b/tests/unit/easydiffraction/analysis/test_fitting.py @@ -26,7 +26,7 @@ def names(self): class DummyMin: tracker = type('T', (), {'track': staticmethod(lambda a, b: a)})() - def fit(self, params, obj): + def fit(self, params, obj, verbosity=None): return None f = Fitter() @@ -66,7 +66,7 @@ class MockFitResults: class DummyMin: tracker = type('T', (), {'track': staticmethod(lambda a, b: a)})() - def fit(self, params, obj): + def fit(self, params, obj, verbosity=None): return MockFitResults() def _sync_result_to_parameters(self, params, engine_params): From 8ac94bbe9ab0ea03002e81eff271c47146c33cc5 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 13:54:13 +0200 Subject: [PATCH 25/29] Update notebook --- docs/docs/tutorials/ed-17.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 0f059849..5b9e3bd7 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -276,7 +276,7 @@ # #### Run Fitting # %% -project.analysis.fit() +project.analysis.fit(verbosity='short') # %% [markdown] # #### Plot Measured vs Calculated @@ -302,3 +302,10 @@ project.plot_param_series(structure.atom_sites['O1'].b_iso, versus=temperature) project.plot_param_series(structure.atom_sites['O2'].b_iso, versus=temperature) project.plot_param_series(structure.atom_sites['O3'].b_iso, versus=temperature) + +# %% +project.plot_param_series(structure.atom_sites['Co2'].fract_x, versus=temperature) +project.plot_param_series(structure.atom_sites['Co2'].fract_z, versus=temperature) +project.plot_param_series(structure.atom_sites['O1'].fract_z, versus=temperature) +project.plot_param_series(structure.atom_sites['O2'].fract_z, versus=temperature) +project.plot_param_series(structure.atom_sites['O3'].fract_z, versus=temperature) From 81d1c3274680a18450b3518ab0aea389a29d7483 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 15:20:28 +0200 Subject: [PATCH 26/29] Add project-level verbosity with full, short and silent modes --- docs/architecture/architecture.md | 42 +++++++++++++++++++ docs/docs/tutorials/ed-17.py | 21 +++++++++- src/easydiffraction/analysis/analysis.py | 18 ++++---- .../analysis/categories/fit_mode/__init__.py | 1 - .../analysis/categories/fit_mode/enums.py | 15 +------ .../analysis/fit_helpers/tracking.py | 12 +++--- src/easydiffraction/analysis/fitting.py | 6 +-- .../analysis/minimizers/base.py | 10 ++--- .../datablocks/experiment/collection.py | 10 +++++ .../datablocks/experiment/item/base.py | 7 +++- .../datablocks/experiment/item/bragg_pd.py | 18 ++++---- .../datablocks/experiment/item/bragg_sc.py | 27 +++++++----- .../datablocks/experiment/item/factory.py | 14 ++++++- .../datablocks/experiment/item/total_pd.py | 11 +++-- src/easydiffraction/project/project.py | 27 ++++++++++++ src/easydiffraction/utils/enums.py | 30 +++++++++++++ .../datablocks/experiment/item/test_base.py | 4 +- .../experiment/item/test_bragg_sc.py | 4 +- .../datablocks/experiment/test_collection.py | 4 +- .../easydiffraction/project/test_project.py | 29 +++++++++++++ .../unit/easydiffraction/utils/test_enums.py | 27 ++++++++++++ 21 files changed, 265 insertions(+), 72 deletions(-) create mode 100644 src/easydiffraction/utils/enums.py create mode 100644 tests/unit/easydiffraction/utils/test_enums.py diff --git a/docs/architecture/architecture.md b/docs/architecture/architecture.md index 65187b07..3067e6a6 100644 --- a/docs/architecture/architecture.md +++ b/docs/architecture/architecture.md @@ -689,6 +689,7 @@ It owns and coordinates all components: | `project.analysis` | `Analysis` | Calculator, minimiser, fitting | | `project.summary` | `Summary` | Report generation | | `project.plotter` | `Plotter` | Visualisation | +| `project.verbosity` | `str` | Console output level (full/short/silent) | ### 7.1 Data Flow @@ -721,6 +722,47 @@ project_dir/ └── hrpt.cif # One file per experiment ``` +### 7.3 Verbosity + +`Project.verbosity` controls how much console output operations produce. +It is backed by `VerbosityEnum` (in `utils/enums.py`) and accepts three +values: + +| Level | Enum member | Behaviour | +| -------- | ---------------------- | -------------------------------------------------- | +| `full` | `VerbosityEnum.FULL` | Multi-line output with headers, tables, and detail | +| `short` | `VerbosityEnum.SHORT` | One-line status message per action | +| `silent` | `VerbosityEnum.SILENT` | No console output | + +The default is `'full'`. + +```python +project.verbosity = 'short' +``` + +**Resolution order:** methods that produce console output (e.g. +`analysis.fit()`, `experiments.add_from_data_path()`) accept an optional +`verbosity` keyword argument. When the argument is `None` (the default), +the method reads `project.verbosity`. When a string is passed, it +overrides the project-level setting for that single call. + +```python +# Use project-level default for all operations +project.verbosity = 'short' +project.analysis.fit() # → short mode + +# Override for a single call +project.analysis.fit(verbosity='silent') # → silent, project stays short +``` + +**Output styles per level:** + +- **Data loading** — `full`: paragraph header + detail line; `short`: + `✅ Data loaded: Experiment 🔬 'name'. N points.`; `silent`: nothing. +- **Fitting** — `full`: per-iteration progress table with improvement + percentages; `short`: one-row-per-experiment summary table; `silent`: + nothing. + --- ## 8. User-Facing API Patterns diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 5b9e3bd7..7a6d3312 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -20,9 +20,15 @@ # analysis. # %% -# Create minimal project without name and description project = ed.Project() +# %% [markdown] +# Set output verbosity level to "short" to show only one-line status +# messages during the analysis process. + +# %% +project.verbosity = 'short' + # %% [markdown] # ## Step 2: Define Crystal Structure # @@ -276,7 +282,7 @@ # #### Run Fitting # %% -project.analysis.fit(verbosity='short') +project.analysis.fit() # %% [markdown] # #### Plot Measured vs Calculated @@ -287,15 +293,23 @@ # %% [markdown] # #### Plot parameters evolution +# +# Define the parameter to be used as x-axis in the following plots. # %% temperature = project.experiments[0].diffrn.ambient_temperature +# %% [markdown] +# Plot evolution of unit cell parameters with temperature. + # %% project.plot_param_series(structure.cell.length_a, versus=temperature) project.plot_param_series(structure.cell.length_b, versus=temperature) project.plot_param_series(structure.cell.length_c, versus=temperature) +# %% [markdown] +# Plot evolution of isotropic displacement parameters with temperature. + # %% project.plot_param_series(structure.atom_sites['Co1'].b_iso, versus=temperature) project.plot_param_series(structure.atom_sites['Si'].b_iso, versus=temperature) @@ -303,6 +317,9 @@ project.plot_param_series(structure.atom_sites['O2'].b_iso, versus=temperature) project.plot_param_series(structure.atom_sites['O3'].b_iso, versus=temperature) +# %% [markdown] +# Plot evolution of selected fractional coordinates with temperature. + # %% project.plot_param_series(structure.atom_sites['Co2'].fract_x, versus=temperature) project.plot_param_series(structure.atom_sites['Co2'].fract_z, versus=temperature) diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index 7e533ed3..c87fc545 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -11,7 +11,6 @@ from easydiffraction.analysis.categories.constraints.factory import ConstraintsFactory from easydiffraction.analysis.categories.fit_mode import FitModeEnum from easydiffraction.analysis.categories.fit_mode import FitModeFactory -from easydiffraction.analysis.categories.fit_mode import FitVerbosityEnum from easydiffraction.analysis.categories.joint_fit_experiments import JointFitExperiments from easydiffraction.analysis.fitting import Fitter from easydiffraction.analysis.minimizers.factory import MinimizerFactory @@ -21,6 +20,7 @@ from easydiffraction.core.variable import StringDescriptor from easydiffraction.datablocks.experiment.collection import Experiments from easydiffraction.display.tables import TableRenderer +from easydiffraction.utils.enums import VerbosityEnum from easydiffraction.utils.logging import console from easydiffraction.utils.logging import log from easydiffraction.utils.utils import render_cif @@ -577,7 +577,7 @@ def apply_constraints(self) -> None: self.constraints_handler.set_constraints(self.constraints) self.constraints_handler.apply() - def fit(self, verbosity: str = 'full') -> None: + def fit(self, verbosity: str | None = None) -> None: """ Execute fitting for all experiments. @@ -596,18 +596,18 @@ def fit(self, verbosity: str = 'full') -> None: Parameters ---------- - verbosity : str, default='full' + verbosity : str | None, default=None Console output verbosity: ``'full'`` for detailed per- experiment progress, ``'short'`` for a one-row-per-experiment summary table, or ``'silent'`` for no - output. + output. When ``None``, uses ``project.verbosity``. Raises ------ NotImplementedError If the fit mode is not ``'single'`` or ``'joint'``. """ - verb = FitVerbosityEnum(verbosity) + verb = VerbosityEnum(verbosity if verbosity is not None else self.project.verbosity) structures = self.project.structures if not structures: @@ -626,7 +626,7 @@ def fit(self, verbosity: str = 'full') -> None: if not len(self._joint_fit_experiments): for id in experiments.names: self._joint_fit_experiments.create(id=id, weight=0.5) - if verb is not FitVerbosityEnum.SILENT: + if verb is not VerbosityEnum.SILENT: console.paragraph( f"Using all experiments 🔬 {experiments.names} for '{mode.value}' fitting" ) @@ -650,7 +650,7 @@ def fit(self, verbosity: str = 'full') -> None: short_alignments = ['left', 'right', 'right', 'center'] short_rows: list[list[str]] = [] short_display_handle: object | None = None - if verb is FitVerbosityEnum.SHORT: + if verb is VerbosityEnum.SHORT: from easydiffraction.analysis.fit_helpers.tracking import _make_display_handle first = expt_names[0] @@ -667,7 +667,7 @@ def fit(self, verbosity: str = 'full') -> None: # TODO: Find a better way without creating dummy # experiments? for _idx, expt_name in enumerate(expt_names, start=1): - if verb is FitVerbosityEnum.FULL: + if verb is VerbosityEnum.FULL: console.paragraph( f"Using experiment 🔬 '{expt_name}' for '{mode.value}' fitting" ) @@ -702,7 +702,7 @@ def fit(self, verbosity: str = 'full') -> None: self.fit_results = results # Short mode: append one summary row and update in-place - if verb is FitVerbosityEnum.SHORT: + if verb is VerbosityEnum.SHORT: chi2_str = ( f'{results.reduced_chi_square:.2f}' if results.reduced_chi_square is not None diff --git a/src/easydiffraction/analysis/categories/fit_mode/__init__.py b/src/easydiffraction/analysis/categories/fit_mode/__init__.py index f6f38111..058d054c 100644 --- a/src/easydiffraction/analysis/categories/fit_mode/__init__.py +++ b/src/easydiffraction/analysis/categories/fit_mode/__init__.py @@ -2,6 +2,5 @@ # SPDX-License-Identifier: BSD-3-Clause from easydiffraction.analysis.categories.fit_mode.enums import FitModeEnum -from easydiffraction.analysis.categories.fit_mode.enums import FitVerbosityEnum from easydiffraction.analysis.categories.fit_mode.factory import FitModeFactory from easydiffraction.analysis.categories.fit_mode.fit_mode import FitMode diff --git a/src/easydiffraction/analysis/categories/fit_mode/enums.py b/src/easydiffraction/analysis/categories/fit_mode/enums.py index 32e9d6b9..5e904eae 100644 --- a/src/easydiffraction/analysis/categories/fit_mode/enums.py +++ b/src/easydiffraction/analysis/categories/fit_mode/enums.py @@ -1,6 +1,6 @@ # SPDX-FileCopyrightText: 2026 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause -"""Enumerations for fit-mode and fit-verbosity values.""" +"""Enumeration for fit-mode values.""" from __future__ import annotations @@ -24,16 +24,3 @@ def description(self) -> str: return 'Independent fitting of each experiment; no shared parameters' elif self is FitModeEnum.JOINT: return 'Simultaneous fitting of all experiments; some parameters are shared' - - -class FitVerbosityEnum(str, Enum): - """Console output verbosity during fitting.""" - - FULL = 'full' - SHORT = 'short' - SILENT = 'silent' - - @classmethod - def default(cls) -> FitVerbosityEnum: - """Return the default verbosity (FULL).""" - return cls.FULL diff --git a/src/easydiffraction/analysis/fit_helpers/tracking.py b/src/easydiffraction/analysis/fit_helpers/tracking.py index 1704a868..804dc536 100644 --- a/src/easydiffraction/analysis/fit_helpers/tracking.py +++ b/src/easydiffraction/analysis/fit_helpers/tracking.py @@ -18,8 +18,8 @@ display = None clear_output = None -from easydiffraction.analysis.categories.fit_mode.enums import FitVerbosityEnum from easydiffraction.analysis.fit_helpers.metrics import calculate_reduced_chi_square +from easydiffraction.utils.enums import VerbosityEnum from easydiffraction.utils.environment import in_jupyter from easydiffraction.utils.utils import render_table @@ -102,7 +102,7 @@ def __init__(self) -> None: self._best_chi2: Optional[float] = None self._best_iteration: Optional[int] = None self._fitting_time: Optional[float] = None - self._verbosity: FitVerbosityEnum = FitVerbosityEnum.FULL + self._verbosity: VerbosityEnum = VerbosityEnum.FULL self._df_rows: List[List[str]] = [] self._display_handle: Optional[object] = None @@ -225,9 +225,9 @@ def start_tracking(self, minimizer_name: str) -> None: minimizer_name : str Name of the minimizer used for the run. """ - if self._verbosity is FitVerbosityEnum.SILENT: + if self._verbosity is VerbosityEnum.SILENT: return - if self._verbosity is FitVerbosityEnum.SHORT: + if self._verbosity is VerbosityEnum.SHORT: return console.print(f"🚀 Starting fit process with '{minimizer_name}'...") @@ -255,7 +255,7 @@ def add_tracking_info(self, row: List[str]) -> None: Columns corresponding to DEFAULT_HEADERS. """ self._df_rows.append(row) - if self._verbosity is not FitVerbosityEnum.FULL: + if self._verbosity is not VerbosityEnum.FULL: return # Append and update via the active handle (Jupyter or # terminal live) @@ -276,7 +276,7 @@ def finish_tracking(self) -> None: ] self.add_tracking_info(row) - if self._verbosity is not FitVerbosityEnum.FULL: + if self._verbosity is not VerbosityEnum.FULL: return # Close terminal live if used diff --git a/src/easydiffraction/analysis/fitting.py b/src/easydiffraction/analysis/fitting.py index 5034c40f..de6dcdaa 100644 --- a/src/easydiffraction/analysis/fitting.py +++ b/src/easydiffraction/analysis/fitting.py @@ -9,12 +9,12 @@ import numpy as np -from easydiffraction.analysis.categories.fit_mode.enums import FitVerbosityEnum from easydiffraction.analysis.fit_helpers.metrics import get_reliability_inputs from easydiffraction.analysis.minimizers.factory import MinimizerFactory from easydiffraction.core.variable import Parameter from easydiffraction.datablocks.experiment.collection import Experiments from easydiffraction.datablocks.structure.collection import Structures +from easydiffraction.utils.enums import VerbosityEnum if TYPE_CHECKING: from easydiffraction.analysis.fit_helpers.reporting import FitResults @@ -35,7 +35,7 @@ def fit( experiments: Experiments, weights: Optional[np.array] = None, analysis: object = None, - verbosity: FitVerbosityEnum = FitVerbosityEnum.FULL, + verbosity: VerbosityEnum = VerbosityEnum.FULL, ) -> None: """ Run the fitting process. @@ -55,7 +55,7 @@ def fit( analysis : object, default=None Optional Analysis object to update its categories during fitting. - verbosity : FitVerbosityEnum, default=FitVerbosityEnum.FULL + verbosity : VerbosityEnum, default=VerbosityEnum.FULL Console output verbosity. """ params = structures.free_parameters + experiments.free_parameters diff --git a/src/easydiffraction/analysis/minimizers/base.py b/src/easydiffraction/analysis/minimizers/base.py index f1d7eb49..63b6bc27 100644 --- a/src/easydiffraction/analysis/minimizers/base.py +++ b/src/easydiffraction/analysis/minimizers/base.py @@ -11,9 +11,9 @@ import numpy as np -from easydiffraction.analysis.categories.fit_mode.enums import FitVerbosityEnum from easydiffraction.analysis.fit_helpers.reporting import FitResults from easydiffraction.analysis.fit_helpers.tracking import FitProgressTracker +from easydiffraction.utils.enums import VerbosityEnum class MinimizerBase(ABC): @@ -46,7 +46,7 @@ def __init__( def _start_tracking( self, minimizer_name: str, - verbosity: FitVerbosityEnum = FitVerbosityEnum.FULL, + verbosity: VerbosityEnum = VerbosityEnum.FULL, ) -> None: """ Initialize progress tracking and timer. @@ -55,7 +55,7 @@ def _start_tracking( ---------- minimizer_name : str Human-readable name shown in progress. - verbosity : FitVerbosityEnum, default=FitVerbosityEnum.FULL + verbosity : VerbosityEnum, default=VerbosityEnum.FULL Console output verbosity. """ self.tracker.reset() @@ -144,7 +144,7 @@ def fit( self, parameters: List[object], objective_function: Callable[..., object], - verbosity: FitVerbosityEnum = FitVerbosityEnum.FULL, + verbosity: VerbosityEnum = VerbosityEnum.FULL, ) -> FitResults: """ Run the full minimization workflow. @@ -156,7 +156,7 @@ def fit( objective_function : Callable[..., object] Callable returning residuals for a given set of engine arguments. - verbosity : FitVerbosityEnum, default=FitVerbosityEnum.FULL + verbosity : VerbosityEnum, default=VerbosityEnum.FULL Console output verbosity. Returns diff --git a/src/easydiffraction/datablocks/experiment/collection.py b/src/easydiffraction/datablocks/experiment/collection.py index 5cdf3f6b..fb30d013 100644 --- a/src/easydiffraction/datablocks/experiment/collection.py +++ b/src/easydiffraction/datablocks/experiment/collection.py @@ -7,6 +7,7 @@ from easydiffraction.core.datablock import DatablockCollection from easydiffraction.datablocks.experiment.item.base import ExperimentBase from easydiffraction.datablocks.experiment.item.factory import ExperimentFactory +from easydiffraction.utils.enums import VerbosityEnum from easydiffraction.utils.logging import console @@ -105,6 +106,7 @@ def add_from_data_path( beam_mode: str | None = None, radiation_probe: str | None = None, scattering_type: str | None = None, + verbosity: str | None = None, ) -> None: """ Add an experiment from a data file path. @@ -123,7 +125,14 @@ def add_from_data_path( Radiation probe (e.g. ``'neutron'``). scattering_type : str | None, default=None Scattering type (e.g. ``'bragg'``). + verbosity : str | None, default=None + Console output verbosity: ``'full'`` for multi-line output, + ``'short'`` for a one-line status message, or ``'silent'`` + for no output. When ``None``, uses ``project.verbosity``. """ + if verbosity is None and self._parent is not None: + verbosity = self._parent.verbosity + verb = VerbosityEnum(verbosity) if verbosity is not None else VerbosityEnum.FULL experiment = ExperimentFactory.from_data_path( name=name, data_path=data_path, @@ -131,6 +140,7 @@ def add_from_data_path( beam_mode=beam_mode, radiation_probe=radiation_probe, scattering_type=scattering_type, + verbosity=verb, ) self.add(experiment) diff --git a/src/easydiffraction/datablocks/experiment/item/base.py b/src/easydiffraction/datablocks/experiment/item/base.py index bc42728f..5c426a94 100644 --- a/src/easydiffraction/datablocks/experiment/item/base.py +++ b/src/easydiffraction/datablocks/experiment/item/base.py @@ -562,7 +562,7 @@ def _get_valid_linked_phases( return valid_linked_phases @abstractmethod - def _load_ascii_data_to_experiment(self, data_path: str) -> None: + def _load_ascii_data_to_experiment(self, data_path: str) -> int: """ Load powder diffraction data from an ASCII file. @@ -571,6 +571,11 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: data_path : str Path to data file with columns compatible with the beam mode (e.g. 2θ/I/σ for CWL, TOF/I/σ for TOF). + + Returns + ------- + int + Number of loaded data points. """ pass diff --git a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py index 01c7aebe..0ed97fbf 100644 --- a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py +++ b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py @@ -58,7 +58,7 @@ def __init__( def _load_ascii_data_to_experiment( self, data_path: str, - ) -> None: + ) -> int: """ Load (x, y, sy) data from an ASCII file into the data category. @@ -68,6 +68,11 @@ def _load_ascii_data_to_experiment( If ``sy`` has values smaller than ``0.0001``, they are replaced with ``1.0``. + + Returns + ------- + int + Number of loaded data points. """ data = load_numeric_block(data_path) @@ -76,7 +81,7 @@ def _load_ascii_data_to_experiment( 'Data file must have at least two columns: x and y.', exc_type=ValueError, ) - return + return 0 if data.shape[1] < 3: log.warning('No uncertainty (sy) column provided. Defaulting to sqrt(y).') @@ -100,14 +105,7 @@ def _load_ascii_data_to_experiment( self.data._set_intensity_meas(y) self.data._set_intensity_meas_su(sy) - temperature = '' - if self.diffrn.ambient_temperature.value is not None: - temperature = f' Temperature: {self.diffrn.ambient_temperature.value:.3f} K.' - - console.paragraph('Data loaded successfully') - console.print( - f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}.{temperature}" - ) + return len(x) # ------------------------------------------------------------------ # Instrument (switchable-category pattern) diff --git a/src/easydiffraction/datablocks/experiment/item/bragg_sc.py b/src/easydiffraction/datablocks/experiment/item/bragg_sc.py index 4cc372d4..d3aec798 100644 --- a/src/easydiffraction/datablocks/experiment/item/bragg_sc.py +++ b/src/easydiffraction/datablocks/experiment/item/bragg_sc.py @@ -15,7 +15,6 @@ from easydiffraction.datablocks.experiment.item.enums import ScatteringTypeEnum from easydiffraction.datablocks.experiment.item.factory import ExperimentFactory from easydiffraction.io.ascii import load_numeric_block -from easydiffraction.utils.logging import console from easydiffraction.utils.logging import log if TYPE_CHECKING: @@ -44,12 +43,17 @@ def __init__( ) -> None: super().__init__(name=name, type=type) - def _load_ascii_data_to_experiment(self, data_path: str) -> None: + def _load_ascii_data_to_experiment(self, data_path: str) -> int: """ Load measured data from an ASCII file into the data category. The file format is space/column separated with 5 columns: ``h k l Iobs sIobs``. + + Returns + ------- + int + Number of loaded data points. """ data = load_numeric_block(data_path) @@ -58,7 +62,7 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: 'Data file must have at least 5 columns: h, k, l, Iobs, sIobs.', exc_type=ValueError, ) - return + return 0 # Extract Miller indices h, k, l indices_h: np.ndarray = data[:, 0].astype(int) @@ -74,8 +78,7 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: self.data._set_intensity_meas(integrated_intensities) self.data._set_intensity_meas_su(integrated_intensities_su) - console.paragraph('Data loaded successfully') - console.print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(indices_h)}") + return len(indices_h) @ExperimentFactory.register @@ -100,12 +103,17 @@ def __init__( ) -> None: super().__init__(name=name, type=type) - def _load_ascii_data_to_experiment(self, data_path: str) -> None: + def _load_ascii_data_to_experiment(self, data_path: str) -> int: """ Load measured data from an ASCII file into the data category. The file format is space/column separated with 6 columns: ``h k l Iobs sIobs wavelength``. + + Returns + ------- + int + Number of loaded data points. """ try: data = load_numeric_block(data_path) @@ -114,14 +122,14 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: f'Failed to read data from {data_path}: {e}', exc_type=IOError, ) - return + return 0 if data.shape[1] < 6: log.error( 'Data file must have at least 6 columns: h, k, l, Iobs, sIobs, wavelength.', exc_type=ValueError, ) - return + return 0 # Extract Miller indices h, k, l indices_h: np.ndarray = data[:, 0].astype(int) @@ -141,5 +149,4 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: self.data._set_intensity_meas_su(integrated_intensities_su) self.data._set_wavelength(wavelength) - console.paragraph('Data loaded successfully') - console.print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(indices_h)}") + return len(indices_h) diff --git a/src/easydiffraction/datablocks/experiment/item/factory.py b/src/easydiffraction/datablocks/experiment/item/factory.py index c23f60f5..5c0b3094 100644 --- a/src/easydiffraction/datablocks/experiment/item/factory.py +++ b/src/easydiffraction/datablocks/experiment/item/factory.py @@ -23,6 +23,8 @@ from easydiffraction.io.cif.parse import document_from_string from easydiffraction.io.cif.parse import name_from_block from easydiffraction.io.cif.parse import pick_sole_block +from easydiffraction.utils.enums import VerbosityEnum +from easydiffraction.utils.logging import console from easydiffraction.utils.logging import log if TYPE_CHECKING: @@ -229,6 +231,7 @@ def from_data_path( beam_mode: str | None = None, radiation_probe: str | None = None, scattering_type: str | None = None, + verbosity: VerbosityEnum = VerbosityEnum.FULL, ) -> ExperimentBase: """ Create an experiment from a raw data ASCII file. @@ -247,6 +250,8 @@ def from_data_path( Radiation probe (e.g. ``'neutron'``). scattering_type : str | None, default=None Scattering type (e.g. ``'bragg'``). + verbosity : VerbosityEnum, default=VerbosityEnum.FULL + Console output verbosity. Returns ------- @@ -261,5 +266,12 @@ def from_data_path( scattering_type=scattering_type, ) - expt_obj._load_ascii_data_to_experiment(data_path) + num_points = expt_obj._load_ascii_data_to_experiment(data_path) + + if verbosity is VerbosityEnum.FULL: + console.paragraph('Data loaded successfully') + console.print(f"Experiment 🔬 '{name}'. Number of data points: {num_points}.") + elif verbosity is VerbosityEnum.SHORT: + console.print(f"✅ Data loaded: Experiment 🔬 '{name}'. {num_points} points.") + return expt_obj diff --git a/src/easydiffraction/datablocks/experiment/item/total_pd.py b/src/easydiffraction/datablocks/experiment/item/total_pd.py index ade11e6f..8bd6ed45 100644 --- a/src/easydiffraction/datablocks/experiment/item/total_pd.py +++ b/src/easydiffraction/datablocks/experiment/item/total_pd.py @@ -14,7 +14,6 @@ from easydiffraction.datablocks.experiment.item.enums import SampleFormEnum from easydiffraction.datablocks.experiment.item.enums import ScatteringTypeEnum from easydiffraction.datablocks.experiment.item.factory import ExperimentFactory -from easydiffraction.utils.logging import console if TYPE_CHECKING: from easydiffraction.datablocks.experiment.categories.experiment_type import ExperimentType @@ -41,11 +40,16 @@ def __init__( ) -> None: super().__init__(name=name, type=type) - def _load_ascii_data_to_experiment(self, data_path: str) -> None: + def _load_ascii_data_to_experiment(self, data_path: str) -> int: """ Load x, y, sy values from an ASCII file into the experiment. The file must be structured as: x y sy + + Returns + ------- + int + Number of loaded data points. """ try: from diffpy.utils.parsers.loaddata import loadData @@ -71,5 +75,4 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: self.data._set_g_r_meas(y) self.data._set_g_r_meas_su(sy) - console.paragraph('Data loaded successfully') - console.print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}") + return len(x) diff --git a/src/easydiffraction/project/project.py b/src/easydiffraction/project/project.py index ace0fc95..61b2cd5d 100644 --- a/src/easydiffraction/project/project.py +++ b/src/easydiffraction/project/project.py @@ -17,6 +17,7 @@ from easydiffraction.io.cif.serialize import project_to_cif from easydiffraction.project.project_info import ProjectInfo from easydiffraction.summary.summary import Summary +from easydiffraction.utils.enums import VerbosityEnum from easydiffraction.utils.logging import console from easydiffraction.utils.logging import log @@ -48,6 +49,7 @@ def __init__( self._summary = Summary(self) self._saved = False self._varname = varname() + self._verbosity: VerbosityEnum = VerbosityEnum.FULL # ------------------------------------------------------------------ # Dunder methods @@ -141,6 +143,31 @@ def as_cif(self) -> str: # Concatenate sections using centralized CIF serializers return project_to_cif(self) + @property + def verbosity(self) -> str: + """ + Project-wide console output verbosity. + + Returns + ------- + str + One of ``'full'``, ``'short'``, or ``'silent'``. + """ + return self._verbosity.value + + @verbosity.setter + def verbosity(self, value: str) -> None: + """ + Set project-wide console output verbosity. + + Parameters + ---------- + value : str + ``'full'`` for multi-line output, ``'short'`` for one-line + status messages, or ``'silent'`` for no output. + """ + self._verbosity = VerbosityEnum(value) + # ------------------------------------------ # Project File I/O # ------------------------------------------ diff --git a/src/easydiffraction/utils/enums.py b/src/easydiffraction/utils/enums.py new file mode 100644 index 00000000..c4aac164 --- /dev/null +++ b/src/easydiffraction/utils/enums.py @@ -0,0 +1,30 @@ +# SPDX-FileCopyrightText: 2026 EasyScience contributors +# SPDX-License-Identifier: BSD-3-Clause +"""General-purpose enumerations shared across the library.""" + +from __future__ import annotations + +from enum import Enum + + +class VerbosityEnum(str, Enum): + """ + Console output verbosity level. + + Controls how much information is printed during operations such as + data loading, fitting, and saving. + + Members + ------- + FULL Multi-line output with headers, tables, and details. SHORT + Single-line status messages per action. SILENT No console output. + """ + + FULL = 'full' + SHORT = 'short' + SILENT = 'silent' + + @classmethod + def default(cls) -> VerbosityEnum: + """Return the default verbosity (FULL).""" + return cls.FULL diff --git a/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py b/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py index c2a0ab92..b666374a 100644 --- a/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py +++ b/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py @@ -19,8 +19,8 @@ def test_pd_experiment_peak_profile_type_switch(capsys): from easydiffraction.datablocks.experiment.item.enums import ScatteringTypeEnum class ConcretePd(PdExperimentBase): - def _load_ascii_data_to_experiment(self, data_path: str) -> None: - pass + def _load_ascii_data_to_experiment(self, data_path: str) -> int: + return 0 et = ExperimentType() et._set_sample_form(SampleFormEnum.POWDER.value) diff --git a/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc.py b/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc.py index a69dd1bd..014f65fe 100644 --- a/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc.py +++ b/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc.py @@ -22,9 +22,9 @@ def _mk_type_sc_bragg(): class _ConcreteCwlSc(CwlScExperiment): - def _load_ascii_data_to_experiment(self, data_path: str) -> None: + def _load_ascii_data_to_experiment(self, data_path: str) -> int: # Not used in this test - pass + return 0 def test_init_and_placeholder_no_crash(monkeypatch: pytest.MonkeyPatch): diff --git a/tests/unit/easydiffraction/datablocks/experiment/test_collection.py b/tests/unit/easydiffraction/datablocks/experiment/test_collection.py index bcb9f822..3d5819f6 100644 --- a/tests/unit/easydiffraction/datablocks/experiment/test_collection.py +++ b/tests/unit/easydiffraction/datablocks/experiment/test_collection.py @@ -23,8 +23,8 @@ class DummyExp(ExperimentBase): def __init__(self, name='e1'): super().__init__(name=name, type=DummyType()) - def _load_ascii_data_to_experiment(self, data_path: str) -> None: - pass + def _load_ascii_data_to_experiment(self, data_path: str) -> int: + return 0 exps = Experiments() exps.add(DummyExp('a')) diff --git a/tests/unit/easydiffraction/project/test_project.py b/tests/unit/easydiffraction/project/test_project.py index c6a64055..aedd24a8 100644 --- a/tests/unit/easydiffraction/project/test_project.py +++ b/tests/unit/easydiffraction/project/test_project.py @@ -20,3 +20,32 @@ def test_project_help(capsys): assert 'experiments' in out assert 'analysis' in out assert 'summary' in out + + +def test_project_verbosity_default(): + from easydiffraction.project.project import Project + + p = Project() + assert p.verbosity == 'full' + + +def test_project_verbosity_setter(): + from easydiffraction.project.project import Project + + p = Project() + p.verbosity = 'short' + assert p.verbosity == 'short' + p.verbosity = 'silent' + assert p.verbosity == 'silent' + p.verbosity = 'full' + assert p.verbosity == 'full' + + +def test_project_verbosity_invalid(): + import pytest + + from easydiffraction.project.project import Project + + p = Project() + with pytest.raises(ValueError): + p.verbosity = 'verbose' diff --git a/tests/unit/easydiffraction/utils/test_enums.py b/tests/unit/easydiffraction/utils/test_enums.py new file mode 100644 index 00000000..9d970540 --- /dev/null +++ b/tests/unit/easydiffraction/utils/test_enums.py @@ -0,0 +1,27 @@ +# SPDX-FileCopyrightText: 2026 EasyScience contributors +# SPDX-License-Identifier: BSD-3-Clause + +import pytest + +from easydiffraction.utils.enums import VerbosityEnum + + +def test_verbosity_enum_members(): + assert VerbosityEnum.FULL == 'full' + assert VerbosityEnum.SHORT == 'short' + assert VerbosityEnum.SILENT == 'silent' + + +def test_verbosity_enum_from_string(): + assert VerbosityEnum('full') is VerbosityEnum.FULL + assert VerbosityEnum('short') is VerbosityEnum.SHORT + assert VerbosityEnum('silent') is VerbosityEnum.SILENT + + +def test_verbosity_enum_invalid_string(): + with pytest.raises(ValueError): + VerbosityEnum('verbose') + + +def test_verbosity_enum_default(): + assert VerbosityEnum.default() is VerbosityEnum.FULL From c529eca6f7cdb00596b73253f5d38c1d9d9b5513 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 15:23:59 +0200 Subject: [PATCH 27/29] Improve grammar and consistency in ed-17 tutorial --- docs/docs/tutorials/ed-17.ipynb | 163 +++++++++++++++++++++----------- docs/docs/tutorials/ed-17.py | 29 +++--- 2 files changed, 124 insertions(+), 68 deletions(-) diff --git a/docs/docs/tutorials/ed-17.ipynb b/docs/docs/tutorials/ed-17.ipynb index 566c1783..a6500f67 100644 --- a/docs/docs/tutorials/ed-17.ipynb +++ b/docs/docs/tutorials/ed-17.ipynb @@ -7,8 +7,8 @@ "source": [ "# Structure Refinement: Co2SiO4, D20 (T-scan)\n", "\n", - "This example demonstrates a Rietveld refinement of Co2SiO4 crystal\n", - "structure using constant wavelength neutron powder diffraction data\n", + "This example demonstrates a Rietveld refinement of the Co2SiO4 crystal\n", + "structure using constant-wavelength neutron powder diffraction data\n", "from D20 at ILL. A sequential refinement of the same structure against\n", "a temperature scan is performed to show how to manage multiple\n", "experiments in a project." @@ -39,8 +39,7 @@ "source": [ "## Step 1: Define Project\n", "\n", - "The project object is used to manage the structure, experiment, and\n", - "analysis." + "The project object manages structures, experiments, and analysis." ] }, { @@ -50,7 +49,6 @@ "metadata": {}, "outputs": [], "source": [ - "# Create minimal project without name and description\n", "project = ed.Project()" ] }, @@ -58,6 +56,25 @@ "cell_type": "markdown", "id": "5", "metadata": {}, + "source": [ + "Set output verbosity level to \"short\" to show only one-line status\n", + "messages during the analysis process." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6", + "metadata": {}, + "outputs": [], + "source": [ + "project.verbosity = 'short'" + ] + }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, "source": [ "## Step 2: Define Crystal Structure\n", "\n", @@ -70,7 +87,7 @@ { "cell_type": "code", "execution_count": null, - "id": "6", + "id": "8", "metadata": {}, "outputs": [], "source": [ @@ -80,7 +97,7 @@ }, { "cell_type": "markdown", - "id": "7", + "id": "9", "metadata": {}, "source": [ "#### Set Space Group" @@ -89,7 +106,7 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "10", "metadata": {}, "outputs": [], "source": [ @@ -99,7 +116,7 @@ }, { "cell_type": "markdown", - "id": "9", + "id": "11", "metadata": {}, "source": [ "#### Set Unit Cell" @@ -108,7 +125,7 @@ { "cell_type": "code", "execution_count": null, - "id": "10", + "id": "12", "metadata": {}, "outputs": [], "source": [ @@ -119,7 +136,7 @@ }, { "cell_type": "markdown", - "id": "11", + "id": "13", "metadata": {}, "source": [ "#### Set Atom Sites" @@ -128,7 +145,7 @@ { "cell_type": "code", "execution_count": null, - "id": "12", + "id": "14", "metadata": {}, "outputs": [], "source": [ @@ -190,13 +207,13 @@ }, { "cell_type": "markdown", - "id": "13", + "id": "15", "metadata": {}, "source": [ - "## Define Experiment\n", + "## Step 3: Define Experiments\n", "\n", "This section shows how to add experiments, configure their parameters,\n", - "and link the structures defined in the previous step.\n", + "and link the structures defined above.\n", "\n", "#### Download Measured Data" ] @@ -204,7 +221,7 @@ { "cell_type": "code", "execution_count": null, - "id": "14", + "id": "16", "metadata": {}, "outputs": [], "source": [ @@ -213,7 +230,7 @@ }, { "cell_type": "markdown", - "id": "15", + "id": "17", "metadata": {}, "source": [ "#### Create Experiments and Set Temperature" @@ -222,7 +239,7 @@ { "cell_type": "code", "execution_count": null, - "id": "16", + "id": "18", "metadata": {}, "outputs": [], "source": [ @@ -242,7 +259,7 @@ }, { "cell_type": "markdown", - "id": "17", + "id": "19", "metadata": {}, "source": [ "#### Set Instrument" @@ -251,7 +268,7 @@ { "cell_type": "code", "execution_count": null, - "id": "18", + "id": "20", "metadata": {}, "outputs": [], "source": [ @@ -262,7 +279,7 @@ }, { "cell_type": "markdown", - "id": "19", + "id": "21", "metadata": {}, "source": [ "#### Set Peak Profile" @@ -271,7 +288,7 @@ { "cell_type": "code", "execution_count": null, - "id": "20", + "id": "22", "metadata": {}, "outputs": [], "source": [ @@ -284,7 +301,7 @@ }, { "cell_type": "markdown", - "id": "21", + "id": "23", "metadata": {}, "source": [ "#### Set Excluded Regions" @@ -293,7 +310,7 @@ { "cell_type": "code", "execution_count": null, - "id": "22", + "id": "24", "metadata": {}, "outputs": [], "source": [ @@ -304,7 +321,7 @@ }, { "cell_type": "markdown", - "id": "23", + "id": "25", "metadata": {}, "source": [ "#### Set Background" @@ -313,7 +330,7 @@ { "cell_type": "code", "execution_count": null, - "id": "24", + "id": "26", "metadata": {}, "outputs": [], "source": [ @@ -336,7 +353,7 @@ }, { "cell_type": "markdown", - "id": "25", + "id": "27", "metadata": {}, "source": [ "#### Set Linked Phases" @@ -345,7 +362,7 @@ { "cell_type": "code", "execution_count": null, - "id": "26", + "id": "28", "metadata": {}, "outputs": [], "source": [ @@ -355,18 +372,18 @@ }, { "cell_type": "markdown", - "id": "27", + "id": "29", "metadata": {}, "source": [ - "## Perform Analysis\n", + "## Step 4: Perform Analysis\n", "\n", - "This section shows the analysis process, including how to set up\n", - "calculation and fitting engines." + "This section shows how to set free parameters, define constraints,\n", + "and run the refinement." ] }, { "cell_type": "markdown", - "id": "28", + "id": "30", "metadata": {}, "source": [ "#### Set Free Parameters" @@ -375,7 +392,7 @@ { "cell_type": "code", "execution_count": null, - "id": "29", + "id": "31", "metadata": {}, "outputs": [], "source": [ @@ -406,7 +423,7 @@ { "cell_type": "code", "execution_count": null, - "id": "30", + "id": "32", "metadata": {}, "outputs": [], "source": [ @@ -426,7 +443,7 @@ }, { "cell_type": "markdown", - "id": "31", + "id": "33", "metadata": {}, "source": [ "#### Set Constraints\n", @@ -437,7 +454,7 @@ { "cell_type": "code", "execution_count": null, - "id": "32", + "id": "34", "metadata": {}, "outputs": [], "source": [ @@ -453,7 +470,7 @@ }, { "cell_type": "markdown", - "id": "33", + "id": "35", "metadata": {}, "source": [ "Set constraints." @@ -462,7 +479,7 @@ { "cell_type": "code", "execution_count": null, - "id": "34", + "id": "36", "metadata": {}, "outputs": [], "source": [ @@ -473,7 +490,7 @@ }, { "cell_type": "markdown", - "id": "35", + "id": "37", "metadata": {}, "source": [ "Apply constraints." @@ -482,7 +499,7 @@ { "cell_type": "code", "execution_count": null, - "id": "36", + "id": "38", "metadata": {}, "outputs": [], "source": [ @@ -491,16 +508,16 @@ }, { "cell_type": "markdown", - "id": "37", + "id": "39", "metadata": {}, "source": [ - "#### Set Fit Mode and Weights" + "#### Set Fit Mode" ] }, { "cell_type": "code", "execution_count": null, - "id": "38", + "id": "40", "metadata": {}, "outputs": [], "source": [ @@ -509,7 +526,7 @@ }, { "cell_type": "markdown", - "id": "39", + "id": "41", "metadata": {}, "source": [ "#### Run Fitting" @@ -518,7 +535,7 @@ { "cell_type": "code", "execution_count": null, - "id": "40", + "id": "42", "metadata": {}, "outputs": [], "source": [ @@ -527,7 +544,7 @@ }, { "cell_type": "markdown", - "id": "41", + "id": "43", "metadata": {}, "source": [ "#### Plot Measured vs Calculated" @@ -536,7 +553,7 @@ { "cell_type": "code", "execution_count": null, - "id": "42", + "id": "44", "metadata": {}, "outputs": [], "source": [ @@ -546,26 +563,36 @@ }, { "cell_type": "markdown", - "id": "43", + "id": "45", "metadata": {}, "source": [ - "#### Plot parameters evolution" + "#### Plot Parameter Evolution\n", + "\n", + "Define the quantity to use as the x-axis in the following plots." ] }, { "cell_type": "code", "execution_count": null, - "id": "44", + "id": "46", "metadata": {}, "outputs": [], "source": [ "temperature = project.experiments[0].diffrn.ambient_temperature" ] }, + { + "cell_type": "markdown", + "id": "47", + "metadata": {}, + "source": [ + "Plot unit cell parameters vs. temperature." + ] + }, { "cell_type": "code", "execution_count": null, - "id": "45", + "id": "48", "metadata": {}, "outputs": [], "source": [ @@ -574,10 +601,18 @@ "project.plot_param_series(structure.cell.length_c, versus=temperature)" ] }, + { + "cell_type": "markdown", + "id": "49", + "metadata": {}, + "source": [ + "Plot isotropic displacement parameters vs. temperature." + ] + }, { "cell_type": "code", "execution_count": null, - "id": "46", + "id": "50", "metadata": {}, "outputs": [], "source": [ @@ -587,6 +622,28 @@ "project.plot_param_series(structure.atom_sites['O2'].b_iso, versus=temperature)\n", "project.plot_param_series(structure.atom_sites['O3'].b_iso, versus=temperature)" ] + }, + { + "cell_type": "markdown", + "id": "51", + "metadata": {}, + "source": [ + "Plot selected fractional coordinates vs. temperature." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "52", + "metadata": {}, + "outputs": [], + "source": [ + "project.plot_param_series(structure.atom_sites['Co2'].fract_x, versus=temperature)\n", + "project.plot_param_series(structure.atom_sites['Co2'].fract_z, versus=temperature)\n", + "project.plot_param_series(structure.atom_sites['O1'].fract_z, versus=temperature)\n", + "project.plot_param_series(structure.atom_sites['O2'].fract_z, versus=temperature)\n", + "project.plot_param_series(structure.atom_sites['O3'].fract_z, versus=temperature)" + ] } ], "metadata": { diff --git a/docs/docs/tutorials/ed-17.py b/docs/docs/tutorials/ed-17.py index 7a6d3312..af06031f 100644 --- a/docs/docs/tutorials/ed-17.py +++ b/docs/docs/tutorials/ed-17.py @@ -1,8 +1,8 @@ # %% [markdown] # # Structure Refinement: Co2SiO4, D20 (T-scan) # -# This example demonstrates a Rietveld refinement of Co2SiO4 crystal -# structure using constant wavelength neutron powder diffraction data +# This example demonstrates a Rietveld refinement of the Co2SiO4 crystal +# structure using constant-wavelength neutron powder diffraction data # from D20 at ILL. A sequential refinement of the same structure against # a temperature scan is performed to show how to manage multiple # experiments in a project. @@ -16,8 +16,7 @@ # %% [markdown] # ## Step 1: Define Project # -# The project object is used to manage the structure, experiment, and -# analysis. +# The project object manages structures, experiments, and analysis. # %% project = ed.Project() @@ -116,10 +115,10 @@ ) # %% [markdown] -# ## Define Experiment +# ## Step 3: Define Experiments # # This section shows how to add experiments, configure their parameters, -# and link the structures defined in the previous step. +# and link the structures defined above. # # #### Download Measured Data @@ -197,10 +196,10 @@ expt.linked_phases.create(id='cosio', scale=1.2) # %% [markdown] -# ## Perform Analysis +# ## Step 4: Perform Analysis # -# This section shows the analysis process, including how to set up -# calculation and fitting engines. +# This section shows how to set free parameters, define constraints, +# and run the refinement. # %% [markdown] # #### Set Free Parameters @@ -273,7 +272,7 @@ project.analysis.apply_constraints() # %% [markdown] -# #### Set Fit Mode and Weights +# #### Set Fit Mode # %% project.analysis.fit_mode.mode = 'single' @@ -292,15 +291,15 @@ project.plot_meas_vs_calc(expt_name=last_expt_name, show_residual=True) # %% [markdown] -# #### Plot parameters evolution +# #### Plot Parameter Evolution # -# Define the parameter to be used as x-axis in the following plots. +# Define the quantity to use as the x-axis in the following plots. # %% temperature = project.experiments[0].diffrn.ambient_temperature # %% [markdown] -# Plot evolution of unit cell parameters with temperature. +# Plot unit cell parameters vs. temperature. # %% project.plot_param_series(structure.cell.length_a, versus=temperature) @@ -308,7 +307,7 @@ project.plot_param_series(structure.cell.length_c, versus=temperature) # %% [markdown] -# Plot evolution of isotropic displacement parameters with temperature. +# Plot isotropic displacement parameters vs. temperature. # %% project.plot_param_series(structure.atom_sites['Co1'].b_iso, versus=temperature) @@ -318,7 +317,7 @@ project.plot_param_series(structure.atom_sites['O3'].b_iso, versus=temperature) # %% [markdown] -# Plot evolution of selected fractional coordinates with temperature. +# Plot selected fractional coordinates vs. temperature. # %% project.plot_param_series(structure.atom_sites['Co2'].fract_x, versus=temperature) From 54f42761817d1f8fe0af5115ddfbe83c9c4f7540 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 15:27:31 +0200 Subject: [PATCH 28/29] Fix docstring lint errors in data loading methods --- .../datablocks/experiment/item/bragg_pd.py | 5 +++++ .../datablocks/experiment/item/bragg_sc.py | 10 ++++++++++ .../datablocks/experiment/item/total_pd.py | 14 ++++++++++++++ 3 files changed, 29 insertions(+) diff --git a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py index 0ed97fbf..6da9ffe7 100644 --- a/src/easydiffraction/datablocks/experiment/item/bragg_pd.py +++ b/src/easydiffraction/datablocks/experiment/item/bragg_pd.py @@ -69,6 +69,11 @@ def _load_ascii_data_to_experiment( If ``sy`` has values smaller than ``0.0001``, they are replaced with ``1.0``. + Parameters + ---------- + data_path : str + Path to the ASCII data file. + Returns ------- int diff --git a/src/easydiffraction/datablocks/experiment/item/bragg_sc.py b/src/easydiffraction/datablocks/experiment/item/bragg_sc.py index d3aec798..f77d3af6 100644 --- a/src/easydiffraction/datablocks/experiment/item/bragg_sc.py +++ b/src/easydiffraction/datablocks/experiment/item/bragg_sc.py @@ -50,6 +50,11 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> int: The file format is space/column separated with 5 columns: ``h k l Iobs sIobs``. + Parameters + ---------- + data_path : str + Path to the ASCII data file. + Returns ------- int @@ -110,6 +115,11 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> int: The file format is space/column separated with 6 columns: ``h k l Iobs sIobs wavelength``. + Parameters + ---------- + data_path : str + Path to the ASCII data file. + Returns ------- int diff --git a/src/easydiffraction/datablocks/experiment/item/total_pd.py b/src/easydiffraction/datablocks/experiment/item/total_pd.py index 8bd6ed45..2ed856ba 100644 --- a/src/easydiffraction/datablocks/experiment/item/total_pd.py +++ b/src/easydiffraction/datablocks/experiment/item/total_pd.py @@ -46,10 +46,24 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> int: The file must be structured as: x y sy + Parameters + ---------- + data_path : str + Path to the ASCII data file. + Returns ------- int Number of loaded data points. + + Raises + ------ + ImportError + If the ``diffpy`` package is not installed. + IOError + If the data file cannot be read. + ValueError + If the data file has fewer than two columns. """ try: from diffpy.utils.parsers.loaddata import loadData From dadcf5b7c8ba4fa66971073f0eea1af40e68eecc Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 30 Mar 2026 16:11:43 +0200 Subject: [PATCH 29/29] Increase notebook cell timeout to 1200s for T-scan tutorial --- .github/workflows/tutorial-tests-colab.yaml | 2 +- pixi.toml | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/tutorial-tests-colab.yaml b/.github/workflows/tutorial-tests-colab.yaml index 35c4a753..30966aaa 100644 --- a/.github/workflows/tutorial-tests-colab.yaml +++ b/.github/workflows/tutorial-tests-colab.yaml @@ -41,5 +41,5 @@ jobs: - name: Check if Jupyter Notebooks run without errors run: > - python -m pytest --nbmake docs/tutorials/ --nbmake-timeout=600 --color=yes + python -m pytest --nbmake docs/tutorials/ --nbmake-timeout=1200 --color=yes -n=auto diff --git a/pixi.toml b/pixi.toml index 2cbf09c5..37952beb 100644 --- a/pixi.toml +++ b/pixi.toml @@ -95,7 +95,7 @@ default = { features = ['default', 'py-max'] } unit-tests = 'python -m pytest tests/unit/ --color=yes -v' integration-tests = 'python -m pytest tests/integration/ --color=yes -n auto -v' script-tests = 'python -m pytest tools/test_scripts.py --color=yes -n auto -v' -notebook-tests = 'python -m pytest --nbmake docs/docs/tutorials/ --nbmake-timeout=600 --color=yes -n auto -v' +notebook-tests = 'python -m pytest --nbmake docs/docs/tutorials/ --nbmake-timeout=1200 --color=yes -n auto -v' test = { depends-on = ['unit-tests'] } @@ -169,7 +169,7 @@ cov = { depends-on = [ notebook-convert = 'jupytext docs/docs/tutorials/*.py --from py:percent --to ipynb' notebook-strip = 'nbstripout docs/docs/tutorials/*.ipynb' notebook-tweak = 'python tools/tweak_notebooks.py tutorials/' -notebook-exec = 'python -m pytest --nbmake docs/docs/tutorials/ --nbmake-timeout=600 --overwrite --color=yes -n auto -v' +notebook-exec = 'python -m pytest --nbmake docs/docs/tutorials/ --nbmake-timeout=1200 --overwrite --color=yes -n auto -v' notebook-prepare = { depends-on = [ #'notebook-convert',