diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 0000000..1b89a0e --- /dev/null +++ b/.gitattributes @@ -0,0 +1,2 @@ +# Keep test data byte-for-byte, including CRLF line endings +tests/testdata/** -text diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index f10e6c5..f541c84 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,3 +1,5 @@ +# Keep test data byte-for-byte as the instruments and GSAS-II wrote it +exclude: ^tests/testdata/ ci: autofix_commit_msg: | [pre-commit.ci] auto fixes from pre-commit hooks diff --git a/docs/source/api/diffpy.cmirietveld.rst b/docs/source/api/diffpy.cmirietveld.rst index 79fbecf..5a56c08 100644 --- a/docs/source/api/diffpy.cmirietveld.rst +++ b/docs/source/api/diffpy.cmirietveld.rst @@ -89,22 +89,12 @@ Submodules :undoc-members: :show-inheritance: -|data_parsers| --------------- - -.. |data_parsers| replace:: diffpy.cmirietveld.data_parsers module - -.. automodule:: diffpy.cmirietveld.data_parsers - :members: - :undoc-members: - :show-inheritance: - -|instrument_parsers| --------------------- +|parsers| +--------- -.. |instrument_parsers| replace:: diffpy.cmirietveld.instrument_parsers module +.. |parsers| replace:: diffpy.cmirietveld.parsers module -.. automodule:: diffpy.cmirietveld.instrument_parsers +.. automodule:: diffpy.cmirietveld.parsers :members: :undoc-members: :show-inheritance: diff --git a/news/powder-data-parsers.rst b/news/powder-data-parsers.rst new file mode 100644 index 0000000..453ae4d --- /dev/null +++ b/news/powder-data-parsers.rst @@ -0,0 +1,23 @@ +**Added:** + +* ``GSASDataParser`` reads GSAS STD and ESD powder data files, with counting-statistics uncertainties for STD files. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/cmirietveld/data_parsers.py b/src/diffpy/cmirietveld/data_parsers.py deleted file mode 100644 index 452d0cc..0000000 --- a/src/diffpy/cmirietveld/data_parsers.py +++ /dev/null @@ -1,41 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2026 diffpy.cmirietveld contributors. -# All rights reserved. -# -# File coded by: Caden Myers, Simon Billinge, Billinge Group members. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmirietveld/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## -"""Parsers of powder diffraction data files. - -A parser loads a measured pattern into an srfit ``Profile`` with -``Profile.load_parsed_data``. -""" - -__all__ = ["PowderDataParser", "GSASStdParser"] - -from diffpy.srfit.fitbase import ProfileParser - - -class PowderDataParser(ProfileParser): - """Base class of the parsers of powder diffraction data. - - Subclasses read one format by overriding ``_parse_metadata`` and - ``_parse_data``. When a file has no uncertainties, they are the - square root of the counts, floored at 1. - """ - - -class GSASStdParser(PowderDataParser): - """Parser of the GSAS "STD" powder data format.""" - - _format = "gsas_std" - - -# End of file diff --git a/src/diffpy/cmirietveld/instrument_parsers.py b/src/diffpy/cmirietveld/instrument_parsers.py deleted file mode 100644 index 1dcc990..0000000 --- a/src/diffpy/cmirietveld/instrument_parsers.py +++ /dev/null @@ -1,85 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2026 diffpy.cmirietveld contributors. -# All rights reserved. -# -# File coded by: Caden Myers, Simon Billinge, Billinge Group members. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmirietveld/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## -"""Parsers of instrument parameter files. - -An instrument is calibrated once on a standard and then reused for every -sample measured on it. A parser reads such a calibration and creates the -components that carry it. -""" - -__all__ = [ - "InstrumentParameterParser", - "GSASInstrumentParser", - "GSASIIInstrumentParser", -] - - -class InstrumentParameterParser: - """Base class of the parsers of instrument parameter files. - - Subclasses read one format and convert its terms to the conventions - of ObjCryst. A term with no ObjCryst counterpart gives a warning - that names it. - """ - - def parse_file(self, path): - """Parse an instrument parameter file. - - Parameters - ---------- - path : str or Path - The path to the instrument parameter file. - - Raises - ------ - FileNotFoundError - If the file does not exist. - ValueError - If the file is not in the format of the parser. - """ - raise NotImplementedError - - def get_instrument(self): - """Return the instrument described by the file. - - Returns - ------- - Instrument - The instrument, with the wavelengths, zero and polarization - of the file. The phases of a dataset share it. - """ - raise NotImplementedError - - def get_peak_profile(self): - """Return a new peak profile with the values of the file. - - Returns - ------- - PeakProfile - The peak profile. Each call returns a new object, so each - phase gets its own, starting from the same values. - """ - raise NotImplementedError - - -class GSASInstrumentParser(InstrumentParameterParser): - """Parser of the GSAS instrument parameter file, ``.prm``.""" - - -class GSASIIInstrumentParser(InstrumentParameterParser): - """Parser of the GSAS-II instrument parameter file, ``.instprm``.""" - - -# End of file diff --git a/src/diffpy/cmirietveld/parsers.py b/src/diffpy/cmirietveld/parsers.py new file mode 100644 index 0000000..64a1462 --- /dev/null +++ b/src/diffpy/cmirietveld/parsers.py @@ -0,0 +1,305 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2026 diffpy.cmirietveld contributors. +# All rights reserved. +# +# File coded by: Caden Myers, Simon Billinge, Billinge Group members. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmirietveld/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""Parsers of powder diffraction data files and instrument parameter +files. + +A data parser loads a measured pattern into an srfit ``Profile`` with +``Profile.load_parsed_data``. + +An instrument is calibrated once on a standard and then reused for every +sample measured on it. An instrument parameter parser reads such a +calibration and creates the components that carry it. +""" + +__all__ = [ + "PowderDataParser", + "GSASDataParser", + "InstrumentParameterParser", + "GSASInstrumentParser", + "GSASIIInstrumentParser", +] + +from pathlib import Path + +import numpy as np + +from diffpy.srfit.fitbase import ProfileParser + + +class PowderDataParser(ProfileParser): + """Base class of the parsers of powder diffraction data. + + Subclasses read one format by overriding ``_parse_metadata`` and + ``_parse_data``. The metadata hold the type of the x axis under + ``"xtype"``, for example ``"tth"`` for 2theta in degrees. + + Uncertainties given in a file are read as they are. srfit gives a + point whose uncertainty is zero, negative, infinite or not a number + no weight in a fit. + + When a file has no uncertainties, they come from counting + statistics: the square root of the counts, divided by the number of + counters for counts averaged over several counters. They are floored + at 1, so that a point with zero counts keeps its weight. Negative + counts, for example from background-subtracted data, get the square + root of their absolute value, so that a negative point is weighted + like a positive one of the same size. For data that aren't raw + counts, such as normalized synchrotron data, these uncertainties are + only approximate, and known ones can be set with + ``Profile.set_observed_profile``. + """ + + def _compute_counting_uncertainty(self, counts, n_counters=1): + """Return the counting uncertainty of counts averaged over + ``n_counters`` counters, floored at 1.""" + uncertainty = np.maximum(np.sqrt(np.abs(counts) / n_counters), 1.0) + return uncertainty + + +class GSASDataParser(PowderDataParser): + """Parser of GSAS powder data files. + + The first line of the file is its title, and lines before the first + ``BANK`` line, such as comments, are skipped. Each bank starts with a + line ``BANK CONST 0 0 + ``, with the start and step in centidegrees, and is followed + by its data in fields of eight characters, in one of two formats: + + - ``STD``: the counts, ten to a line. Each field holds the number of + counters averaged (two characters, blank for one) and the counts + averaged over them (six characters), which are the counts read. + The uncertainties come from counting statistics. + - ``ESD``: the counts and their uncertainty, five points to a line, + read as they are. + + The x axis is 2theta in degrees. Only constant-step STD and ESD banks + are read, and a file can mix the two. Files with CRLF line endings + are read like files with LF ones. + + Examples + -------- + Load the PbSO4 x-ray data into a ``Profile``:: + + parser = GSASDataParser() + parser.parse_file(Path("PBSO4.XRA")) + profile = Profile() + profile.load_parsed_data(parser) + """ + + _format = "gsas" + + _data_formats = ("STD", "ESD", "FXYE", "FXY", "ALT") + + def _parse_metadata(self, filename): + """Return the metadata of a GSAS powder data file.""" + metadata = {"xtype": "tth"} + return metadata + + def _parse_data(self, filename, column_format=None, **kwargs): + """Append the STD and ESD banks of a GSAS powder data file.""" + file_name = Path(filename).name + lines = Path(filename).read_text().splitlines() + bank_line_indices = [] + for line_index, line in enumerate(lines): + if line.startswith("BANK"): + bank_line_indices.append(line_index) + if not bank_line_indices: + raise ValueError( + f"No BANK line was found in '{file_name}'. Please check that " + "the file is a GSAS powder data file." + ) + bank_line_indices.append(len(lines)) + for bank_index in range(len(bank_line_indices) - 1): + bank_line_index = bank_line_indices[bank_index] + next_bank_line_index = bank_line_indices[bank_index + 1] + self._banks.append( + self._read_bank( + file_name, + lines, + bank_line_index, + next_bank_line_index, + ) + ) + + def _read_bank( + self, file_name, lines, bank_line_index, next_bank_line_index + ): + """Return the x, y, dx and dy of the bank whose BANK line is at + ``bank_line_index``.""" + bank_fields = lines[bank_line_index].split() + if len(bank_fields) < 7: + raise ValueError( + f"Line {bank_line_index + 1} of '{file_name}' is a BANK line " + "without its binning, start and step. Please check that the " + "file is a GSAS powder data file." + ) + bank_number = bank_fields[1] + point_count = int(bank_fields[2]) + binning = bank_fields[4] + data_format = "STD" + if bank_fields[-1] in self._data_formats: + data_format = bank_fields[-1] + if binning != "CONST": + raise ValueError( + f"Bank {bank_number} of '{file_name}' has {binning} binning, " + "which can't be read. Please use a file with constant-step " + "(CONST) binning." + ) + if data_format not in ("STD", "ESD"): + raise ValueError( + f"Bank {bank_number} of '{file_name}' is in the {data_format} " + "format, which can't be read. Please use a file in the STD " + "or ESD format." + ) + data_lines = [] + for line_index in range(bank_line_index + 1, next_bank_line_index): + data_lines.append((line_index + 1, lines[line_index])) + if data_format == "STD": + counts, dy = self._read_std_points(file_name, data_lines) + else: + counts, dy = self._read_esd_points(file_name, data_lines) + if len(counts) < point_count: + raise ValueError( + f"Bank {bank_number} of '{file_name}' has {len(counts)} " + f"points, but its BANK line says it has {point_count}. " + "Please check that the file is complete." + ) + start = float(bank_fields[5]) / 100.0 + step = float(bank_fields[6]) / 100.0 + x = start + step * np.arange(point_count) + bank = [x, counts[:point_count], None, dy[:point_count]] + return bank + + def _read_std_points(self, file_name, data_lines): + """Return the counts of STD lines and their counting + uncertainties.""" + counts = [] + counter_numbers = [] + for line_number, line in data_lines: + for field_start in range(0, len(line), 8): + field = line[field_start : field_start + 8] + if not field.strip(): + continue + counter_text = field[:2] + counter_number = 1 + if counter_text.strip(): + counter_number = self._read_number( + file_name, line_number, counter_text + ) + counter_numbers.append(counter_number) + counts.append( + self._read_number(file_name, line_number, field[2:]) + ) + counts = np.array(counts) + dy = self._compute_counting_uncertainty( + counts, np.array(counter_numbers) + ) + return counts, dy + + def _read_esd_points(self, file_name, data_lines): + """Return the counts and uncertainties of ESD lines.""" + counts = [] + dy = [] + for line_number, line in data_lines: + for field_start in range(0, len(line), 16): + count_text = line[field_start : field_start + 8] + uncertainty_text = line[field_start + 8 : field_start + 16] + if not count_text.strip(): + continue + if not uncertainty_text.strip(): + raise ValueError( + f"Line {line_number} of '{file_name}' has the count " + f"'{count_text.strip()}' without its uncertainty. " + "Please check that the file is in the ESD format." + ) + counts.append( + self._read_number(file_name, line_number, count_text) + ) + dy.append( + self._read_number(file_name, line_number, uncertainty_text) + ) + return np.array(counts), np.array(dy) + + @staticmethod + def _read_number(file_name, line_number, text): + """Return the number in ``text``, a field of the data.""" + try: + number = float(text) + except ValueError: + raise ValueError( + f"Line {line_number} of '{file_name}' has '{text.strip()}', " + "which isn't a number. Please check that the file is a GSAS " + "powder data file." + ) from None + return number + + +class InstrumentParameterParser: + """Base class of the parsers of instrument parameter files. + + Subclasses read one format and convert its terms to the conventions + of ObjCryst. A term with no ObjCryst counterpart gives a warning + that names it. + """ + + def parse_file(self, path): + """Parse an instrument parameter file. + + Parameters + ---------- + path : str or Path + The path to the instrument parameter file. + + Raises + ------ + FileNotFoundError + If the file does not exist. + ValueError + If the file is not in the format of the parser. + """ + raise NotImplementedError + + def get_instrument(self): + """Return the instrument described by the file. + + Returns + ------- + Instrument + The instrument, with the wavelengths, zero and polarization + of the file. The phases of a dataset share it. + """ + raise NotImplementedError + + def get_peak_profile(self): + """Return a new peak profile with the values of the file. + + Returns + ------- + PeakProfile + The peak profile. Each call returns a new object, so each + phase gets its own, starting from the same values. + """ + raise NotImplementedError + + +class GSASInstrumentParser(InstrumentParameterParser): + """Parser of the GSAS instrument parameter file, ``.prm``.""" + + +class GSASIIInstrumentParser(InstrumentParameterParser): + """Parser of the GSAS-II instrument parameter file, ``.instprm``.""" + + +# End of file diff --git a/tests/test_parsers.py b/tests/test_parsers.py new file mode 100644 index 0000000..4c5c0bf --- /dev/null +++ b/tests/test_parsers.py @@ -0,0 +1,407 @@ +import re +import warnings + +import numpy as np +import pytest +from conftest import TESTDATA_DIR + +from diffpy.cmirietveld.parsers import GSASDataParser +from diffpy.srfit.fitbase import Profile + + +@pytest.mark.parametrize( + "file_name", + [ + # Test reading the PbSO4 x-ray data, the same measurement in two + # GSAS formats + # C1: A user loads the data as a GSAS STD file of raw counts. + # Expected: One bank of 6001 points from 10 to 160 degrees in steps + # of 0.025 degrees, the counts in the file, the square roots of the + # counts as uncertainties, and a 2theta x axis. The zeros that pad + # the last line of the file aren't read as points. + "PBSO4.XRA", + # C2: A user loads the same data as a GSAS ESD file, whose + # uncertainties are the square roots of the counts, written to + # three decimals. + # Expected: The same grid, counts, uncertainties and x axis as the + # STD file. The spaces that pad the last line of the file aren't + # read as points. + "pbso4-esd.xra", + ], +) +def test_parse_file_with_pbso4_data(file_name): + parser = GSASDataParser() + parser.parse_file(TESTDATA_DIR / file_name) + actual_x, actual_y, actual_dx, actual_dy = parser.get_data() + actual_metadata = parser.get_metadata() + actual_first_counts = list(actual_y[:10]) + actual_last_count = actual_y[-1] + actual_xtype = actual_metadata["xtype"] + actual_bank_count = actual_metadata["nbanks"] + expected_x = 10.0 + 0.025 * np.arange(6001) + expected_first_counts = [179, 147, 165, 172, 150, 165, 150, 158, 134, 146] + expected_last_count = 368 + expected_dx = None + expected_dy = np.sqrt(actual_y) + expected_xtype = "tth" + expected_bank_count = 1 + assert np.allclose(actual_x, expected_x) + assert actual_first_counts == expected_first_counts + assert actual_last_count == expected_last_count + assert actual_dx == expected_dx + # The ESD file writes the uncertainties to three decimals + assert np.allclose(actual_dy, expected_dy, atol=5e-4) + assert actual_xtype == expected_xtype + assert actual_bank_count == expected_bank_count + + +@pytest.mark.parametrize( + "file_text, expected_y, expected_dy", + [ + # Test the counts and uncertainties of a file that has no + # uncertainties, which come from counting statistics + # C1: A user loads a file of raw counts. + # Expected: The counts are those in the file, and the uncertainties + # are their square roots, with no warning. + ( + "Test pattern\n" + "BANK 1 3 1 CONST 1000 2.5 0 0 STD\n" + " 100 400 900\n", + [100.0, 400.0, 900.0], + [10.0, 20.0, 30.0], + ), + # C2: A user loads a file of counts averaged over four counters. + # Expected: The counts are the averages in the file, not their + # totals over the four counters, and the uncertainties are the + # square roots of the counts over four, such as sqrt(100 / 4) = 5, + # with no warning. + ( + "Test pattern\n" + "BANK 1 3 1 CONST 1000 2.5 0 0 STD\n" + " 4 100 4 400 4 900\n", + [100.0, 400.0, 900.0], + [5.0, 10.0, 15.0], + ), + # C3: A user loads a file of normalized counts that aren't whole + # numbers, such as synchrotron data. + # Expected: The uncertainties are still the square roots of the + # counts, with no warning. + ( + "Test pattern\n" + "BANK 1 2 1 CONST 1000 2.5 0 0 STD\n" + " 6.25 30.25\n", + [6.25, 30.25], + [2.5, 5.5], + ), + # C4: A user loads a file with a point that has zero counts. + # Expected: The uncertainty of that point is 1, so it keeps its + # weight in a fit, with no warning. + ( + "Test pattern\n" + "BANK 1 3 1 CONST 1000 2.5 0 0 STD\n" + " 100 0 900\n", + [100.0, 0.0, 900.0], + [10.0, 1.0, 30.0], + ), + # C5: A user loads a file of background-subtracted counts, some of + # which are negative. + # Expected: The uncertainty of a negative point is the square root + # of its absolute value, as for a positive point of the same size, + # with no warning. + ( + "Test pattern\n" + "BANK 1 3 1 CONST 1000 2.5 0 0 STD\n" + " 100 -4 900\n", + [100.0, -4.0, 900.0], + [10.0, 2.0, 30.0], + ), + ], +) +def test_parse_file_without_uncertainties( + tmp_path, file_text, expected_y, expected_dy +): + # Write the file + data_path = tmp_path / "pattern.gsa" + data_path.write_text(file_text) + parser = GSASDataParser() + # Parse the file, recording every warning to check that none is raised + with warnings.catch_warnings(record=True) as caught_warnings: + warnings.simplefilter("always") + parser.parse_file(data_path) + actual_warning_messages = [] + for caught_warning in caught_warnings: + if issubclass(caught_warning.category, UserWarning): + actual_warning_messages.append(str(caught_warning.message)) + actual_x, actual_y, actual_dx, actual_dy = parser.get_data() + expected_warning_messages = [] + assert np.allclose(actual_y, expected_y) + assert np.allclose(actual_dy, expected_dy) + assert actual_warning_messages == expected_warning_messages + + +@pytest.mark.parametrize( + "file_text, expected_x, expected_y, expected_dy", + [ + # Test reading a file in the GSAS ESD format, which holds each + # point's counts and uncertainty, five points to a line + # C1: A user loads an ESD file. + # Expected: The counts and uncertainties are those in the file, + # with no warning. + ( + "Test pattern\n" + "BANK 1 3 1 CONST 1000 2.5 0 0 ESD\n" + " 100 10 400 20 900 30\n", + [10.0, 10.025, 10.05], + [100.0, 400.0, 900.0], + [10.0, 20.0, 30.0], + ), + # C2: A user loads an ESD file with more points than fit on one + # line. + # Expected: The points continue on the next line, on the same grid, + # with no warning. + ( + "Test pattern\n" + "BANK 1 6 2 CONST 1000 2.5 0 0 ESD\n" + " 100 10 400 20 900 30" + " 1600 40 2500 50\n" + " 3600 60\n", + [10.0, 10.025, 10.05, 10.075, 10.1, 10.125], + [100.0, 400.0, 900.0, 1600.0, 2500.0, 3600.0], + [10.0, 20.0, 30.0, 40.0, 50.0, 60.0], + ), + # C3: A user loads an ESD file with an uncertainty of zero. + # Expected: The uncertainty is read as zero, as it is in the file, + # with no warning. srfit gives that point no weight in a fit. + ( + "Test pattern\n" + "BANK 1 3 1 CONST 1000 2.5 0 0 ESD\n" + " 100 10 400 0 900 30\n", + [10.0, 10.025, 10.05], + [100.0, 400.0, 900.0], + [10.0, 0.0, 30.0], + ), + ], +) +def test_parse_file_with_uncertainties( + tmp_path, file_text, expected_x, expected_y, expected_dy +): + # Write the file + data_path = tmp_path / "pattern.gsa" + data_path.write_text(file_text) + parser = GSASDataParser() + # Parse the file, recording every warning to check that none is raised + with warnings.catch_warnings(record=True) as caught_warnings: + warnings.simplefilter("always") + parser.parse_file(data_path) + actual_warning_messages = [] + for caught_warning in caught_warnings: + if issubclass(caught_warning.category, UserWarning): + actual_warning_messages.append(str(caught_warning.message)) + actual_x, actual_y, actual_dx, actual_dy = parser.get_data() + expected_warning_messages = [] + assert np.allclose(actual_x, expected_x) + assert np.allclose(actual_y, expected_y) + assert np.allclose(actual_dy, expected_dy) + assert actual_warning_messages == expected_warning_messages + + +def test_parse_file_with_two_banks(tmp_path): + # Test reading a file with an STD bank and an ESD bank, each with its + # own grid + # Expected: The parser has two banks, and each has the grid, counts and + # uncertainties of its own BANK line and data: from counting statistics + # for the STD bank, and from the file for the ESD bank. + data_path = tmp_path / "pattern.gsa" + data_path.write_text( + "Test pattern\n" + "BANK 1 2 1 CONST 1000 2.5 0 0 STD\n" + " 100 400\n" + "BANK 2 3 1 CONST 2000 5 0 0 ESD\n" + " 900 15 1600 20 2500 25\n" + ) + parser = GSASDataParser() + parser.parse_file(data_path) + actual_bank_count = parser.get_num_banks() + actual_first_x, actual_first_y, _, actual_first_dy = parser.get_data(0) + actual_second_x, actual_second_y, _, actual_second_dy = parser.get_data(1) + expected_bank_count = 2 + expected_first_x = [10.0, 10.025] + expected_first_y = [100.0, 400.0] + expected_first_dy = [10.0, 20.0] + expected_second_x = [20.0, 20.05, 20.1] + expected_second_y = [900.0, 1600.0, 2500.0] + expected_second_dy = [15.0, 20.0, 25.0] + assert actual_bank_count == expected_bank_count + assert np.allclose(actual_first_x, expected_first_x) + assert np.allclose(actual_first_y, expected_first_y) + assert np.allclose(actual_first_dy, expected_first_dy) + assert np.allclose(actual_second_x, expected_second_x) + assert np.allclose(actual_second_y, expected_second_y) + assert np.allclose(actual_second_dy, expected_second_dy) + + +@pytest.mark.parametrize( + "file_bytes", + [ + # Test that the layouts of real files give the same data as a + # plain file + # C1: A user loads a file with LF line endings. + # Expected: The grid and counts of its BANK line and data. + ( + b"Test pattern\n" + b"BANK 1 3 1 CONST 1000 2.5 0 0 STD\n" + b" 100 400 900\n" + ), + # C2: A user loads a file with CRLF line endings, as written on + # Windows. + # Expected: The same grid and counts as with LF line endings. + ( + b"Test pattern\r\n" + b"BANK 1 3 1 CONST 1000 2.5 0 0 STD\r\n" + b" 100 400 900\r\n" + ), + # C3: A user loads a file that mixes CRLF and LF line endings, as + # NOMAD's files do. + # Expected: The same grid and counts as with LF line endings. + ( + b"Test pattern\r\n" + b"BANK 1 3 1 CONST 1000 2.5 0 0 STD\n" + b" 100 400 900\r\n" + ), + # C4: A user loads a file with more header lines before its BANK + # line, such as the instrument parameter file and a comment. + # Expected: The header lines are skipped, and the grid and counts + # are the same as without them. + ( + b"Test pattern\n" + b"Instrument parameter file:INST_XRY.PRM\n" + b"# Measured on the lab diffractometer\n" + b"BANK 1 3 1 CONST 1000 2.5 0 0 STD\n" + b" 100 400 900\n" + ), + ], +) +def test_parse_file_with_file_layouts(tmp_path, file_bytes): + # Write the bytes as they are, so the line endings aren't changed + data_path = tmp_path / "pattern.gsa" + data_path.write_bytes(file_bytes) + parser = GSASDataParser() + parser.parse_file(data_path) + actual_x, actual_y, _, actual_dy = parser.get_data() + expected_x = [10.0, 10.025, 10.05] + expected_y = [100.0, 400.0, 900.0] + expected_dy = [10.0, 20.0, 30.0] + assert np.allclose(actual_x, expected_x) + assert np.allclose(actual_y, expected_y) + assert np.allclose(actual_dy, expected_dy) + + +@pytest.mark.parametrize( + "file_text, expected_msg", + [ + # Test reading files that the parser can't read + # C1: A user loads a file with no BANK line. + # Expected: A ValueError says no BANK line was found. + ( + "Test pattern\n" " 100 400 900\n", + "No BANK line was found in 'pattern.gsa'. Please check that the " + "file is a GSAS powder data file.", + ), + # C2: A user loads a file whose BANK line stops before its + # binning, start and step. + # Expected: A ValueError gives the line and says what is missing. + ( + "Test pattern\n" "BANK 1 3 1\n" " 100 400 900\n", + "Line 2 of 'pattern.gsa' is a BANK line without its binning, " + "start and step. Please check that the file is a GSAS powder " + "data file.", + ), + # C3: A user loads a file whose bank has RALF binning, not a + # constant step. + # Expected: A ValueError says the binning isn't supported. + ( + "Test pattern\n" + "BANK 1 3 1 RALF 1000 2.5 0 0 STD\n" + " 100 400 900\n", + "Bank 1 of 'pattern.gsa' has RALF binning, which can't be read. " + "Please use a file with constant-step (CONST) binning.", + ), + # C4: A user loads a file in the GSAS FXYE format, which this + # parser doesn't read yet. + # Expected: A ValueError says the format isn't supported and names + # the formats that are. + ( + "Test pattern\n" + "BANK 1 3 3 CONST 1000 2.5 0 0 FXYE\n" + " 1000.0 100.0 10.0\n" + " 1002.5 400.0 20.0\n" + " 1005.0 900.0 30.0\n", + "Bank 1 of 'pattern.gsa' is in the FXYE format, which can't be " + "read. Please use a file in the STD or ESD format.", + ), + # C5: A user loads a file that was cut short, with fewer counts than + # its BANK line says. + # Expected: A ValueError gives both numbers. + ( + "Test pattern\n" + "BANK 1 3 1 CONST 1000 2.5 0 0 STD\n" + " 100 400\n", + "Bank 1 of 'pattern.gsa' has 2 points, but its BANK line says it " + "has 3. Please check that the file is complete.", + ), + # C6: A user loads a file with a value that isn't a number, 1. a + # count in an STD file, 2. an uncertainty in an ESD file. + # Expected: A ValueError gives the line and the value. + ( + "Test pattern\n" + "BANK 1 3 1 CONST 1000 2.5 0 0 STD\n" + " 100 1x0 900\n", + "Line 3 of 'pattern.gsa' has '1x0', which isn't a number. Please " + "check that the file is a GSAS powder data file.", + ), + ( + "Test pattern\n" + "BANK 1 2 1 CONST 1000 2.5 0 0 ESD\n" + " 100 1x 400 20\n", + "Line 3 of 'pattern.gsa' has '1x', which isn't a number. Please " + "check that the file is a GSAS powder data file.", + ), + # C7: A user loads an ESD file whose last count has no uncertainty + # next to it. + # Expected: A ValueError gives the line and the count. + ( + "Test pattern\n" + "BANK 1 2 1 CONST 1000 2.5 0 0 ESD\n" + " 100 10 400\n", + "Line 3 of 'pattern.gsa' has the count '400' without its " + "uncertainty. Please check that the file is in the ESD format.", + ), + ], +) +def test_parse_file_with_malformed_file(tmp_path, file_text, expected_msg): + data_path = tmp_path / "pattern.gsa" + data_path.write_text(file_text) + parser = GSASDataParser() + with pytest.raises(ValueError, match=re.escape(expected_msg)): + parser.parse_file(data_path) + + +def test_load_parsed_data_with_pbso4_data(): + # Test loading the parsed PbSO4 x-ray data into an srfit Profile, as a + # refinement script does + # Expected: The Profile holds the parser's grid, counts, uncertainties + # and metadata. + parser = GSASDataParser() + parser.parse_file(TESTDATA_DIR / "PBSO4.XRA") + profile = Profile() + profile.load_parsed_data(parser) + expected_x, expected_y, _, expected_dy = parser.get_data() + actual_x = profile.x + actual_y = profile.y + actual_dy = profile.dy + actual_xtype = profile.meta["xtype"] + expected_xtype = "tth" + assert np.array_equal(actual_x, expected_x) + assert np.array_equal(actual_y, expected_y) + assert np.array_equal(actual_dy, expected_dy) + assert actual_xtype == expected_xtype diff --git a/tests/testdata/INST_XRY.PRM b/tests/testdata/INST_XRY.PRM new file mode 100644 index 0000000..6e65fa6 --- /dev/null +++ b/tests/testdata/INST_XRY.PRM @@ -0,0 +1,10 @@ + 123456789012345678901234567890123456789012345678901234567890 +INS BANK 1 +INS HTYPE PXCR +INS 1 IRAD 3 +INS 1 ICONS 1.540500 1.544300 0.0 0 0.7 0 0.5 +INS 1I HEAD DUMMY INCIDENT SPECTRUM FOR X-RAY DIFFRACTOMETER +INS 1I ITYP 0 0.0000 180.0000 1 +INS 1PRCF1 3 8 0.01 +INS 1PRCF11 2.000000E+00 -2.000000E+00 5.000000E+00 0.100000E+00 +INS 1PRCF12 0.000000E+00 0.000000E+00 0.150000E-01 0.150000E-01 diff --git a/tests/testdata/PBSO4.XRA b/tests/testdata/PBSO4.XRA new file mode 100644 index 0000000..d8eedd9 --- /dev/null +++ b/tests/testdata/PBSO4.XRA @@ -0,0 +1,603 @@ + 10.000 0.025 159.00 CPD RRRR PbSO4 Cu Ka X-ray data 22.9.89 +BANK 1 6001 601 CONST 1000 2.5 0 0 STD + 179 147 165 172 150 165 150 158 134 146 + 167 159 139 145 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GSAS-II is Copyright 2010, UChicago Argonne, LLC, Operator of Argonne National Laboratory. All rights reserved. This product includes software produced by UChicago Argonne, LLC under Contract No. DE-AC02-06CH11357 with the Department of Energy. + +``pbso4-esd.xra`` is ``PBSO4.XRA`` written in the GSAS ESD format, with the +square root of each count as its uncertainty, to three decimals. Each line +holds five (count, uncertainty) pairs of eight characters, and the last line +is padded with spaces to 80 characters, as GSAS writes it. diff --git a/tests/testdata/nom-2023a-five-banks-si-640e-shifter.gpx b/tests/testdata/nom-2023a-five-banks-si-640e-shifter.gpx new file mode 100644 index 0000000..a8f3639 Binary files /dev/null and b/tests/testdata/nom-2023a-five-banks-si-640e-shifter.gpx differ diff --git a/tests/testdata/nom-ysz-at0-w.gsa b/tests/testdata/nom-ysz-at0-w.gsa new file mode 100644 index 0000000..c5bc64c --- /dev/null +++ b/tests/testdata/nom-ysz-at0-w.gsa @@ -0,0 +1,18024 @@ +Sample Run: 207949 Vanadium Run: UNKNOWN Wavelength: 1.4 Angstrom +# YSZ_at0_W at temperature 1430.0 C. +Monitor: 1 +# Dummy Title +# 6 Histograms +# File generated by IDL: +# Instrument: NOMAD +# IPTS-33054 +# with Y multiplied by the bin widths +# Sample Temperature +# Normalised to pCharge +# Primary flight path 19.5m +# Total flight path 21.510m, tth 15.100deg, DIFC 1428.818756011 +# 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25783.284525339 0.000000000 0.000000000 + 25820.416263255 0.000000000 0.000000000 + 25857.613393606 0.000000000 0.000000000 + 25894.851992329 0.000000000 0.000000000 + 25932.143223987 0.000000000 0.000000000 + 25969.488683517 0.000000000 0.000000000 + 26006.888370919 0.000000000 0.000000000 + 26044.342286194 0.000000000 0.000000000 + 26081.848834402 0.000000000 0.000000000 + 26119.422369982 0.000000000 0.000000000 + 26157.038968873 0.000000000 0.000000000 + 26194.708200698 0.000000000 0.000000000 + 26232.431660395 0.000000000 0.000000000 diff --git a/tests/testdata/nom-ysz-sequential-refinement.gpx b/tests/testdata/nom-ysz-sequential-refinement.gpx new file mode 100644 index 0000000..2ed317c Binary files /dev/null and b/tests/testdata/nom-ysz-sequential-refinement.gpx differ diff --git a/tests/testdata/nomad-five-banks-si-instrument-file.instprm b/tests/testdata/nomad-five-banks-si-instrument-file.instprm new file mode 100644 index 0000000..9f44c1e --- /dev/null +++ b/tests/testdata/nomad-five-banks-si-instrument-file.instprm @@ -0,0 +1,105 @@ +#Bank 1: GSAS-II instrument parameter file; do not add/delete items! +fltPath:25.0 +beta-q:0.0 +sig-1:265.4614444314352 +2-theta:150.0 +sig-q:0.0 +sig-0:-53.193641610211294 +sig-2:39.91013736034265 +Zero:-8.944504587234121 +difA:-1.0057539170747452 +difC:1439.612336522242 +X:-0.9304782185299703 +Azimuth:0.0 +Y:0.33653835918394154 +alpha:0.218590262249 +beta-1:0.0203901277088 +beta-0:0.130826485383 +Type:PNT +difB:0.0 +Bank:1.0 +Z:0.0 +#Bank 2: GSAS-II instrument parameter file; do not add/delete items! +Type:PNT +fltPath:21.18 +alpha:2.16557249308336 +sig-q:-578.7542531411625 +2-theta:31.0 +sig-1:872.9128415862003 +sig-0:173.75381432638292 +sig-2:21.307900916315027 +Zero:4.918960575798545 +difA:3.6332565804658845 +difB:0.0 +Azimuth:0.0 +Y:-4.945771916090771 +X:14.015805144325741 +beta-q:0.0 +beta-0:0.10887712671362805 +difC:2851.105177267673 +beta-1:0.04 +Bank:2.0 +Z:0.0 +#Bank 3: GSAS-II instrument parameter file; do not add/delete items! +fltPath:20.66 +beta-q:-0.1674721589077694 +Bank:3.0 +sig-1:-91.86466589879105 +2-theta:65.0 +sig-q:788.1851311218636 +sig-0:-206.18254434943532 +sig-2:94.63724427515042 +Zero:-2.040392860421823 +difC:5612.385235848526 +X:11.09530822035512 +Azimuth:0.0 +Y:4.167422848299058 +alpha:0.3945403178823935 +beta-1:0.010738773985585783 +beta-0:0.8435692554428158 +Type:PNT +difB:0.0 +difA:1.6835365532356554 +Z:0.0 +#Bank 4: GSAS-II instrument parameter file; do not add/delete items! +Type:PNT +fltPath:20.61 +alpha:0.10035694239047813 +sig-q:413.02010359564184 +2-theta:120.4 +sig-1:-261.1939549202771 +sig-0:-75.19558926024992 +sig-2:76.27265656376133 +Zero:-3.196819630450491 +difA:-23.07639352718455 +difB:0.0 +Azimuth:0.0 +Y:6.397888325532403 +X:0.6773538418798967 +beta-q:-0.08735516778530311 +beta-0:0.039149083861326865 +difC:9068.553459758095 +beta-1:0.15675783660419662 +Bank:4.0 +Z:0.0 +#Bank 5: GSAS-II instrument parameter file; do not add/delete items! +fltPath:20.29 +Bank:5.0 +sig-1:12.720568585664417 +2-theta:150.1 +sig-q:13.442806527355687 +sig-0:15.26178357300465 +sig-2:2.062759103870624 +beta-1:-0.004341680114055343 +Zero:0.25788626552306276 +difC:9912.082741157355 +X:-14.506812046827497 +Azimuth:0.0 +Y:8.308781348498966 +alpha:0.1794723629221211 +beta-q:0.06105897211022985 +beta-0:0.0018159608319431792 +Type:PNT +difB:0.0 +difA:-5.110512836338184 +Z:0.0 diff --git a/tests/testdata/pbso4-esd.xra b/tests/testdata/pbso4-esd.xra new file mode 100644 index 0000000..44024f4 --- /dev/null +++ b/tests/testdata/pbso4-esd.xra @@ -0,0 +1,1203 @@ +PbSO4 Cu Ka X-ray data from PBSO4.XRA in the GSAS ESD format +BANK 1 6001 1201 CONST 1000 2.5 0 0 ESD + 179 13.379 147 12.124 165 12.845 172 13.115 150 12.247 + 165 12.845 150 12.247 158 12.570 134 11.576 146 12.083 + 167 12.923 159 12.610 139 11.790 145 12.042 165 12.845 + 150 12.247 149 12.207 156 12.490 143 11.958 166 12.884 + 154 12.410 131 11.446 144 12.000 131 11.446 140 11.832 + 147 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