From 1977c006658acd33afa2d8d5b0227ae0889864b5 Mon Sep 17 00:00:00 2001 From: Sparks29032 Date: Sun, 31 May 2026 19:19:16 -0700 Subject: [PATCH 1/5] Allow original grid saving --- docs/source/morphpy.rst | 6 + news/choose-grid.rst | 23 + src/diffpy/morph/morphapp.py | 16 +- tests/test_morphio.py | 78 + tests/test_morphpy.py | 17 + .../testsaving/grids/default/mwt_a.cgr | 3504 ++++++ .../testsaving/grids/default/mwt_b.cgr | 3504 ++++++ .../testsaving/grids/default/mwt_c.cgr | 3504 ++++++ .../testsaving/grids/default/mwt_d.cgr | 3504 ++++++ .../testsaving/grids/default/mwt_e.cgr | 3504 ++++++ .../testsaving/grids/default/mwt_f.cgr | 3504 ++++++ .../testsaving/grids/original/mwt_a.cgr | 10005 ++++++++++++++++ .../testsaving/grids/original/mwt_b.cgr | 10005 ++++++++++++++++ .../testsaving/grids/original/mwt_c.cgr | 10005 ++++++++++++++++ .../testsaving/grids/original/mwt_d.cgr | 10005 ++++++++++++++++ .../testsaving/grids/original/mwt_e.cgr | 10005 ++++++++++++++++ .../testsaving/grids/original/mwt_f.cgr | 10005 ++++++++++++++++ 17 files changed, 81193 insertions(+), 1 deletion(-) create mode 100644 news/choose-grid.rst create mode 100644 tests/testdata/testsequence/testsaving/grids/default/mwt_a.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/default/mwt_b.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/default/mwt_c.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/default/mwt_d.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/default/mwt_e.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/default/mwt_f.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/original/mwt_a.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/original/mwt_b.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/original/mwt_c.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/original/mwt_d.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/original/mwt_e.cgr create mode 100644 tests/testdata/testsequence/testsaving/grids/original/mwt_f.cgr diff --git a/docs/source/morphpy.rst b/docs/source/morphpy.rst index 8eedf163..cdaeeeac 100644 --- a/docs/source/morphpy.rst +++ b/docs/source/morphpy.rst @@ -83,6 +83,12 @@ get_diff: bool Return the difference function (morphed function minus target function) instead of the morphed function (default). When save is enabled, the difference function is saved instead of the morphed function. +original_grid: bool + Save/return the morphed function on the original grid. + Automatically disabled when --get-diff enabled. + Default: save/return the morphed function on the + grid defined by the intersection of the original + and target grids. verbose: bool Print additional header details to saved files. These include details about the morph inputs and outputs. diff --git a/news/choose-grid.rst b/news/choose-grid.rst new file mode 100644 index 00000000..a2e684ec --- /dev/null +++ b/news/choose-grid.rst @@ -0,0 +1,23 @@ +**Added:** + +* User now has option to select which grid they want the morphed function returned on. The default grid is still the intersection of the original and target grid. The option --original-grid changes the returned grid to be the original grid instead. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/morph/morphapp.py b/src/diffpy/morph/morphapp.py index fabef921..3fe3efff 100755 --- a/src/diffpy/morph/morphapp.py +++ b/src/diffpy/morph/morphapp.py @@ -102,6 +102,19 @@ def morph_error(self, msg, error): "grid of the objective and target function." ), ) + parser.add_option( + "-o", + "--original-grid", + action="store_true", + dest="original_grid", + help=( + "Save/return the morphed function on the original grid. " + "Automatically disabled when --get-diff enabled. " + "Default: save/return the morphed function on the " + "grid defined by the intersection of the original " + "and target grids. " + ), + ) parser.add_option( "-v", "--verbose", @@ -758,7 +771,8 @@ def single_morph( pcc = tools.get_pearson(chain) # Replace the MorphRGrid with Morph identity # This removes the r-range morph as mentioned above - mrg = morphs.Morph() + if opts.original_grid is not None: + chain[chain.index(mrg)] = morphs.Morph() chain(x_morph, y_morph, x_target, y_target) # FOR FUTURE MAINTAINERS diff --git a/tests/test_morphio.py b/tests/test_morphio.py index b7a88be4..8d823161 100644 --- a/tests/test_morphio.py +++ b/tests/test_morphio.py @@ -7,6 +7,7 @@ from diffpy.morph.morphapp import ( create_option_parser, + multiple_morphs, multiple_targets, single_morph, ) @@ -27,6 +28,11 @@ testsaving_dir = testsequence_dir.joinpath("testsaving") test_saving_succinct = testsaving_dir.joinpath("succinct") test_saving_verbose = testsaving_dir.joinpath("verbose") + +test_saving_grid = testsaving_dir.joinpath("grids") +test_saving_grid_default = test_saving_grid.joinpath("default") +test_saving_grid_original = test_saving_grid.joinpath("original") + tssf = testdata_dir.joinpath("testsequence_serialfile.json") @@ -189,6 +195,78 @@ def test_morph_outputs(self, setup, tmp_path): expected = filter(ignore_path, tf) are_files_same(actual, expected) + def test_grid_selection(self, setup, tmp_path): + morph_file = self.testfiles[0] + + # Save on default grid + tmp_default = tmp_path.joinpath("default") + tmp_default_name = tmp_default.resolve().as_posix() + + opts, pargs = self.parser.parse_args( + [ + "--multiple-morphs", + "-s", + tmp_default_name, + "-n", + "--save-names-file", + tssf, + "--xmax", + "35", + ] + ) + + pargs = [testsequence_dir, morph_file] + multiple_morphs(self.parser, opts, pargs, stdout_flag=False) + + tmp_default_morphs = tmp_default.joinpath("Morphs") + + # Check the saved files are the same for verbose + common = [] + for item in tmp_default_morphs.glob("**/*.*"): + if item.is_file(): + common.append(item.relative_to(tmp_default_morphs).as_posix()) + for file in common: + with open(tmp_default_morphs.joinpath(file)) as gf: + with open(test_saving_grid_default.joinpath(file)) as tf: + actual = filter(ignore_path, gf) + expected = filter(ignore_path, tf) + are_files_same(actual, expected) + + # Save on original grid + tmp_original = tmp_path.joinpath("original") + tmp_original_name = tmp_original.resolve().as_posix() + + opts, pargs = self.parser.parse_args( + [ + "--multiple-morphs", + "-s", + tmp_original_name, + "-n", + "--save-names-file", + tssf, + "--xmax", + "35", + "-o", + ] + ) + + pargs = [testsequence_dir, morph_file] + multiple_morphs(self.parser, opts, pargs, stdout_flag=False) + + tmp_original_morphs = tmp_default.joinpath("Morphs") + + # Check the saved files are the same for verbose + common = [] + for item in tmp_original_morphs.glob("**/*.*"): + if item.is_file(): + common.append(item.relative_to(tmp_original_morphs).as_posix()) + for file in common: + with open(tmp_original_morphs.joinpath(file)) as gf: + with open(test_saving_grid_original.joinpath(file)) as tf: + actual = filter(ignore_path, gf) + expected = filter(ignore_path, tf) + are_files_same(actual, expected) + # Similar format as test_morph_outputs def test_morph_diff_outputs(self, setup, tmp_path): morph_file = self.testfiles[0] diff --git a/tests/test_morphpy.py b/tests/test_morphpy.py index e77baf59..2868c448 100644 --- a/tests/test_morphpy.py +++ b/tests/test_morphpy.py @@ -148,6 +148,23 @@ def test_morph_opts(self, setup_morph): except AttributeError: pass + def test_morphpy_grid_selection(self, setup_morph): + morph_file = self.testfiles[0] + _, grm = morph(morph_file, morph_file) + # Notice that this is a strict less than, not a less than or equal to. + # This is because xmax is an exclusive function (see MorphRGrid). + grm_truncated_grid = grm[:, 0][grm[:, 0] < 35] + grm_truncated_func = grm[:, 1][grm[:, 0] < 35] + grm_truncated = np.array([grm_truncated_grid, grm_truncated_func]).T + + _, grt_default = morph(morph_file, morph_file, xmax=35) + assert np.allclose(grt_default, grm_truncated) + + _, grt_original = morph( + morph_file, morph_file, xmax=35, original_grid=True + ) + assert np.allclose(grt_original, grm) + def test_morph(self, setup_morph): morph_results = {} morph_file = self.testfiles[0] diff --git a/tests/testdata/testsequence/testsaving/grids/default/mwt_a.cgr b/tests/testdata/testsequence/testsaving/grids/default/mwt_a.cgr new file mode 100644 index 00000000..533519c5 --- /dev/null +++ b/tests/testdata/testsequence/testsaving/grids/default/mwt_a.cgr @@ -0,0 +1,3504 @@ +# Function created by diffpy.morph +# from /root/dev/diffpy.morph/tests/testdata/testsequence/a_210K.gr + +# Labels: [x] [fx] +0.000000000000000000e+00 0.000000000000000000e+00 +1.000000000000000021e-02 2.231529999999999961e-04 +2.000000000000000042e-02 4.313520000000000266e-04 +2.999999999999999889e-02 6.116099999999999532e-04 +4.000000000000000083e-02 7.525480000000000190e-04 +5.000000000000000278e-02 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-4.992319999999999744e-03 +9.978000000000000114e+01 -4.416820000000000121e-03 +9.979000000000000625e+01 -3.959909999999999645e-03 +9.979999999999999716e+01 -3.642100000000000112e-03 +9.981000000000000227e+01 -3.474309999999999985e-03 +9.981999999999999318e+01 -3.457959999999999940e-03 +9.982999999999999829e+01 -3.592520000000000088e-03 +9.984000000000000341e+01 -3.845499999999999960e-03 +9.984999999999999432e+01 -4.188029999999999704e-03 +9.985999999999999943e+01 -4.584780000000000105e-03 +9.987000000000000455e+01 -4.996030000000000262e-03 +9.987999999999999545e+01 -5.379919999999999841e-03 +9.989000000000000057e+01 -5.694890000000000195e-03 +9.990000000000000568e+01 -5.902059999999999772e-03 +9.990999999999999659e+01 -5.967459999999999952e-03 +9.992000000000000171e+01 -5.864079999999999813e-03 +9.993000000000000682e+01 -5.559650000000000182e-03 +9.993999999999999773e+01 -5.057039999999999626e-03 +9.995000000000000284e+01 -4.362200000000000105e-03 +9.995999999999999375e+01 -3.489040000000000110e-03 +9.996999999999999886e+01 -2.461039999999999842e-03 +9.998000000000000398e+01 -1.309990000000000026e-03 +9.998999999999999488e+01 -7.432010000000000016e-05 +1.000000000000000000e+02 1.202949999999999939e-03 From d1129d74dc0da49873959926a30e29dfe441d549 Mon Sep 17 00:00:00 2001 From: Sparky <59151395+Sparks29032@users.noreply.github.com> Date: Mon, 1 Jun 2026 09:21:15 -0700 Subject: [PATCH 2/5] Add uncertainties for main parameters. (#299) * Add uncertainties for main parameters. * Works for all parameters now * Fix other tests * loosen tolerance to 1e-4 from 1e-5 * Lower tolerance more * Remove comment * [pre-commit.ci] auto fixes from pre-commit hooks --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- docs/source/morphpy.rst | 5 + docs/source/quickstart.rst | 8 +- news/uncertainty.rst | 23 + src/diffpy/morph/morph_io.py | 103 +- src/diffpy/morph/morphapp.py | 72 +- src/diffpy/morph/refine.py | 63 +- tests/test_morphapp.py | 6 +- tests/test_morphio.py | 92 +- tests/test_morphpy.py | 2 +- .../verbose_unc/Morph_Reference_Table.txt | 86 + .../testsaving/verbose_unc/Morphs/mwt_a.cgr | 10024 ++++++++++++++++ .../testsaving/verbose_unc/Morphs/mwt_b.cgr | 10024 ++++++++++++++++ .../testsaving/verbose_unc/Morphs/mwt_c.cgr | 10024 ++++++++++++++++ .../testsaving/verbose_unc/Morphs/mwt_d.cgr | 10024 ++++++++++++++++ .../testsaving/verbose_unc/Morphs/mwt_e.cgr | 10024 ++++++++++++++++ .../testsaving/verbose_unc/Morphs/mwt_f.cgr | 10024 ++++++++++++++++ .../verbose_unc/single_verbose_unc_morph.cgr | 10024 ++++++++++++++++ 17 files changed, 70562 insertions(+), 66 deletions(-) create mode 100644 news/uncertainty.rst create mode 100644 tests/testdata/testsequence/testsaving/verbose_unc/Morph_Reference_Table.txt create mode 100644 tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_a.cgr create mode 100644 tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_b.cgr create mode 100644 tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_c.cgr create mode 100644 tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_d.cgr create mode 100644 tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_e.cgr create mode 100644 tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_f.cgr create mode 100644 tests/testdata/testsequence/testsaving/verbose_unc/single_verbose_unc_morph.cgr diff --git a/docs/source/morphpy.rst b/docs/source/morphpy.rst index cdaeeeac..94fc48da 100644 --- a/docs/source/morphpy.rst +++ b/docs/source/morphpy.rst @@ -92,6 +92,11 @@ original_grid: bool verbose: bool Print additional header details to saved files. These include details about the morph inputs and outputs. +uncertainty: bool + Estimate uncertainties for each refined morphing parameter. This is done by estimating + the Hessian of the fit. Caution should be taken as this is not the true uncertainty + of the fit, and the user should make their own judgement about what measure of uncertainty + to use for their particular use case. xmin: float Minimum x-value (abscissa) to use for function comparisons. xmax: float diff --git a/docs/source/quickstart.rst b/docs/source/quickstart.rst index 89a95ce8..60aca167 100644 --- a/docs/source/quickstart.rst +++ b/docs/source/quickstart.rst @@ -202,7 +202,13 @@ Basic diffpy.morph Workflow The optimal fit after applying the scale, smear, and stretch morphs. - 9. Now, try it on your own! If you have personally collected or + 9. We are also able to estimate the uncertainties of each of the fitted parameters. + This is done by using the ``uncertainty`` parameter. + Below we have replaced the ``-a`` from the previous step with a ``-u`` to obtain uncertainty estimates :: + + diffpy.morph --scale=0.8 --smear-pdf=-0.08 --stretch=0.005 --xmin=1.5 --xmax=30 -u darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + + 10. Now, try it on your own! If you have personally collected or otherwise readily available PDF data, try this process to see if you can morph your PDFs to one another. Many of the parameters provided in this tutorial are unique to it, so be cautious about diff --git a/news/uncertainty.rst b/news/uncertainty.rst new file mode 100644 index 00000000..7b911b73 --- /dev/null +++ b/news/uncertainty.rst @@ -0,0 +1,23 @@ +**Added:** + +* New option "uncertainty" to allow user to estimate uncertainty of the refined morphing parameters. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/morph/morph_io.py b/src/diffpy/morph/morph_io.py index 69f5dcf1..b2d7e028 100644 --- a/src/diffpy/morph/morph_io.py +++ b/src/diffpy/morph/morph_io.py @@ -124,9 +124,61 @@ def build_morph_inputs_container( return morph_inputs +def get_terminal_morph_output(mr_copy, uncertainties): + morphs_out = "# Optimized morphing parameters:\n" + # Handle special inputs (numerical) + if "squeeze" in mr_copy: + sq_dict = mr_copy.pop("squeeze") + rw_pos = list(mr_copy.keys()).index("Rw") + morph_results_list = list(mr_copy.items()) + for idx, _ in enumerate(sq_dict): + morph_results_list.insert( + rw_pos + idx, (f"squeeze a{idx}", sq_dict[f"a{idx}"]) + ) + mr_copy = dict(morph_results_list) + + # Handle special inputs (functional remove) + func_dicts = { + "funcxy": [None, None], + "funcx": [None, None], + "funcy": [None, None], + } + for func in func_dicts.keys(): + if f"{func}_function" in mr_copy: + func_dicts[func][0] = mr_copy.pop(f"{func}_function") + if func in mr_copy: + func_dicts[func][1] = mr_copy.pop(func) + rw_pos = list(mr_copy.keys()).index("Rw") + morph_results_list = list(mr_copy.items()) + for idx, key in enumerate(func_dicts[func][1]): + morph_results_list.insert( + rw_pos + idx, (f"{func} {key}", func_dicts[func][1][key]) + ) + mr_copy = dict(morph_results_list) + + # Get uncertainties + if uncertainties is None: + morphs_out += "\n".join( + f"# {key} = {mr_copy[key]:.6f}" for key in mr_copy.keys() + ) + else: + morphs_out += "\n".join( + f"# {key} = {mr_copy[key]:.6f}" + + ( + f" +/- {uncertainties[key]:.6f}" + if key in uncertainties + else "" + ) + for key in mr_copy + ) + + return morphs_out, func_dicts + + def single_morph_output( morph_inputs, morph_results, + uncertainties=None, save_file=None, morph_file=None, xy_out=None, @@ -142,6 +194,8 @@ def single_morph_output( Parameters given by the user. morph_results: dict Resulting data after morphing. + uncertainties: dict + Uncertainties of all morphed parameters. save_file Name of file to print to. If None (default) print to terminal. morph_file @@ -165,41 +219,7 @@ def single_morph_output( ) mr_copy = morph_results.copy() - morphs_out = "# Optimized morphing parameters:\n" - # Handle special inputs (numerical) - if "squeeze" in mr_copy: - sq_dict = mr_copy.pop("squeeze") - rw_pos = list(mr_copy.keys()).index("Rw") - morph_results_list = list(mr_copy.items()) - for idx, _ in enumerate(sq_dict): - morph_results_list.insert( - rw_pos + idx, (f"squeeze a{idx}", sq_dict[f"a{idx}"]) - ) - mr_copy = dict(morph_results_list) - - # Handle special inputs (functional remove) - func_dicts = { - "funcxy": [None, None], - "funcx": [None, None], - "funcy": [None, None], - } - for func in func_dicts.keys(): - if f"{func}_function" in mr_copy: - func_dicts[func][0] = mr_copy.pop(f"{func}_function") - if func in mr_copy: - func_dicts[func][1] = mr_copy.pop(func) - rw_pos = list(mr_copy.keys()).index("Rw") - morph_results_list = list(mr_copy.items()) - for idx, key in enumerate(func_dicts[func][1]): - morph_results_list.insert( - rw_pos + idx, (f"{func} {key}", func_dicts[func][1][key]) - ) - mr_copy = dict(morph_results_list) - - # Normal inputs - morphs_out += "\n".join( - f"# {key} = {mr_copy[key]:.6f}" for key in mr_copy.keys() - ) + morphs_out, func_dicts = get_terminal_morph_output(mr_copy, uncertainties) # Handle special inputs (functional add) for func in func_dicts.keys(): @@ -338,6 +358,7 @@ def multiple_morph_output( morph_inputs, morph_results, target_files, + uncertainties_dict=None, field=None, field_list=None, save_directory=None, @@ -358,6 +379,8 @@ def multiple_morph_output( Resulting data after morphing. target_files: list Files that acted as targets to morphs. + uncertainties_dict: dict + Dictionary of uncertainties for each morph. save_directory Name of directory to save morphs in. field @@ -396,11 +419,11 @@ def multiple_morph_output( output = f"\n# Target: {target}\n" else: output = f"\n# Morph: {target}\n" - output += "# Optimized morphing parameters:\n" - output += "\n".join( - f"# {param} = {morph_results[target][param]:.6f}" - for param in morph_results[target] - ) + + mr_copy = morph_results[target].copy() + uncertainties = uncertainties_dict[target] + output_body, _ = get_terminal_morph_output(mr_copy, uncertainties) + output += output_body verbose_outputs += f"{output}\n" # Get items we want to put in table diff --git a/src/diffpy/morph/morphapp.py b/src/diffpy/morph/morphapp.py index 3fe3efff..e23f148a 100755 --- a/src/diffpy/morph/morphapp.py +++ b/src/diffpy/morph/morphapp.py @@ -15,6 +15,7 @@ from __future__ import print_function +import copy import sys from pathlib import Path @@ -122,6 +123,21 @@ def morph_error(self, msg, error): action="store_true", help="Print additional header details to saved files.", ) + parser.add_option( + "-u", + "--uncertainty", + "--estimate-uncertainty", + dest="estimate_uncertainty", + action="store_true", + help=( + "Estimate uncertainties for each refined morphing parameter. " + "This is done by estimating the Hessian of the fit. " + "Caution should be taken as this is not the true uncertainty " + "of the fit, and the user should make their own judgement " + "about what measure of uncertainty to use for their particular " + "use case." + ), + ) parser.add_option( "--xmin", type="float", @@ -734,6 +750,7 @@ def single_morph( refiner.residual = refiner._pearson if opts.addpearson: refiner.residual = refiner._add_pearson + unc = None if opts.refine and refpars: try: # This works better when we adjust scale and smear first. @@ -743,7 +760,26 @@ def single_morph( rptemp.append("scale") refiner.refine(*rptemp) # Adjust all parameters - refiner.refine(*refpars) + unc = refiner.refine(*refpars, estimate_uncertainty=True) + # If one parameter is causing trouble with uncertainty estimate + # compute all uncertainties individually + if unc is None: + unc = {} + for param in refpars: + refiner_single_param = type(refiner)( + refiner.chain, + refiner.x_morph, + refiner.y_morph, + refiner.x_target, + refiner.y_target, + tolerance=refiner.tolerance, + ) + refiner_single_param.chain.config = copy.deepcopy(config) + unc_param = refiner_single_param.refine( + *[param], estimate_uncertainty=True + ) + if unc_param is not None: + unc.update(unc_param) except ValueError as e: parser.morph_error(str(e), ValueError) # Smear is not being refined, but baselineslope needs to refined to apply @@ -751,9 +787,12 @@ def single_morph( # Note that baselineslope is only added to the refine list if smear is # applied elif "baselineslope" in refpars: + # Note, you cannot estimate uncertainty here as the baselineslope + # does not change the fit try: refiner.refine( - "baselineslope", baselineslope=config["baselineslope"] + "baselineslope", + baselineslope=config["baselineslope"], ) except ValueError as e: parser.morph_error(str(e), ValueError) @@ -839,6 +878,7 @@ def single_morph( io.single_morph_output( morph_inputs, morph_results, + uncertainties=None if opts.estimate_uncertainty is None else unc, save_file=opts.slocation, morph_file=pargs[0], xy_out=xy_save, @@ -880,10 +920,12 @@ def single_morph( # Return different things depending on whether it is python interfaced if python_wrap: morph_info = morph_results + if opts.estimate_uncertainty is not None and unc is not None: + morph_info.update({"Uncertainties": unc}) morph_table = numpy.array(xy_save).T return morph_info, morph_table else: - return morph_results + return morph_results, unc def multiple_targets(parser, opts, pargs, stdout_flag=True, python_wrap=False): @@ -993,6 +1035,7 @@ def multiple_targets(parser, opts, pargs, stdout_flag=True, python_wrap=False): # Morph morph_file against all other files in target_directory morph_results = {} + uncs = {} for target_file in target_list: if target_file.is_file: # Set the save file destination to be a file within the SLOC @@ -1002,13 +1045,11 @@ def multiple_targets(parser, opts, pargs, stdout_flag=True, python_wrap=False): opts.slocation = Path(save_morphs_here).joinpath(save_as) # Perform a morph of morph_file against target_file pargs = [morph_file, target_file] - morph_results.update( - { - target_file.name: single_morph( - parser, opts, pargs, stdout_flag=False - ), - } + morph_result, unc = single_morph( + parser, opts, pargs, stdout_flag=False ) + morph_results.update({target_file.name: morph_result}) + uncs.update({target_file.name: unc}) target_file_names = [] for key in morph_results.keys(): @@ -1030,6 +1071,7 @@ def multiple_targets(parser, opts, pargs, stdout_flag=True, python_wrap=False): morph_inputs, morph_results, target_file_names, + uncertainties_dict=uncs, save_directory=save_directory, morph_file=morph_file, target_directory=target_directory, @@ -1187,6 +1229,7 @@ def multiple_morphs(parser, opts, pargs, stdout_flag=True, python_wrap=False): # Morph morph_file against all other files in target_directory morph_results = {} + uncs = {} for morph_file in morph_list: if morph_file.is_file: # Set the save file destination to be a file within the SLOC @@ -1196,13 +1239,11 @@ def multiple_morphs(parser, opts, pargs, stdout_flag=True, python_wrap=False): opts.slocation = Path(save_morphs_here).joinpath(save_as) # Perform a morph of morph_file against target_file pargs = [morph_file, target_file] - morph_results.update( - { - morph_file.name: single_morph( - parser, opts, pargs, stdout_flag=False - ), - } + morph_result, unc = single_morph( + parser, opts, pargs, stdout_flag=False ) + morph_results.update({morph_file.name: morph_result}) + uncs.update({morph_file.name: unc}) morph_file_names = [] for key in morph_results.keys(): @@ -1224,6 +1265,7 @@ def multiple_morphs(parser, opts, pargs, stdout_flag=True, python_wrap=False): morph_inputs, morph_results, morph_file_names, + uncertainties_dict=uncs, save_directory=save_directory, morph_file=target_file, target_directory=morph_directory, diff --git a/src/diffpy/morph/refine.py b/src/diffpy/morph/refine.py index 7192d7bf..e461eb4a 100644 --- a/src/diffpy/morph/refine.py +++ b/src/diffpy/morph/refine.py @@ -14,7 +14,9 @@ ############################################################################## """refine -- Refine a morph or morph chain""" -from numpy import array, concatenate, dot, exp, ones_like +import warnings + +from numpy import array, concatenate, diag, dot, exp, ones_like, sqrt from scipy.optimize import leastsq from scipy.stats import pearsonr @@ -133,7 +135,7 @@ def _add_pearson(self, pvals): res = concatenate([res1, res2]) return res - def refine(self, *args, **kw): + def refine(self, *args, estimate_uncertainty=False, **kw): """Refine the chain. Additional arguments are used to specify which parameters are to be @@ -144,7 +146,9 @@ def refine(self, *args, **kw): This uses the leastsq algorithm from scipy.optimize. - This returns the final scalar residual value. + If estimate_uncertainty is True, return an estimated uncertainty + for each parameter. + Otherwise, return the final scalar residual value (used for testing). The parameters from the fit can be retrieved from the config dictionary of the morph or morph chain. @@ -178,7 +182,7 @@ def refine(self, *args, **kw): initial.append(val) self.flat_to_grouped[len(initial) - 1] = (p, None) - sol, cov_sol, infodict, emesg, ier = leastsq( + sol, hess_inv_sol, infodict, emesg, ier = leastsq( self.residual, array(initial), full_output=True, @@ -197,7 +201,56 @@ def refine(self, *args, **kw): vals = [vals] self._update_chain(vals) - return dot(fvec, fvec) + if estimate_uncertainty: + par_names = list(self.pars) + if hess_inv_sol is None: + if len(par_names) == 1: + warnings.warn( + "Warning: Could not estimate " + f"uncertainty of {par_names[0].lower()} parameter " + "as estimated Hessian is singular.", + UserWarning, + ) + else: + warnings.warn( + "Warning: Certain parameters may be " + "missing uncertainties as estimated Hessian " + "is singular.", + UserWarning, + ) + return None + dof = len(fvec) - len(sol) + if dof <= 0: + warnings.warn( + "Warning: Could not estimate " + "uncertainty as the number of fit parameters " + "exceeds the number of data points.", + UserWarning, + ) + return None + # Handle squeeze morph params + if "squeeze" in par_names and "squeeze" in config.keys(): + squeeze_par_names = [ + f"squeeze a{i}" + for i in range(len(config["squeeze"].keys())) + ] + squeeze_idx = par_names.index("squeeze") + par_names[squeeze_idx : squeeze_idx + 1] = squeeze_par_names + # Handle funcx, funcy, funcxy morph params + func_types = ["funcx", "funcy", "funcxy"] + for func in func_types: + if func in par_names and func in config.keys(): + func_par_names = [ + f"{func} {fparam}" for fparam in config[func].keys() + ] + func_idx = par_names.index(func) + par_names[func_idx : func_idx + 1] = func_par_names + cov_sol = hess_inv_sol * dot(fvec, fvec) / dof + unc = sqrt(diag(cov_sol)) + + return dict(zip(par_names, unc)) + else: + return dot(fvec, fvec) # End class Refiner diff --git a/tests/test_morphapp.py b/tests/test_morphapp.py index fc9bc007..15e2d98d 100644 --- a/tests/test_morphapp.py +++ b/tests/test_morphapp.py @@ -267,7 +267,7 @@ def test_morphsequence(self, setup_morphsequence): { target_file.name: single_morph( self.parser, opts, pargs, stdout_flag=False - ) + )[0] } ) pargs = [morph_file, testsequence_dir] @@ -341,7 +341,7 @@ def gaussian(x, mu, sigma): pargs = [mf, tf] smear_results = single_morph( self.parser, opts, pargs, stdout_flag=False - ) + )[0] # Variances add, and 3^2+4^2=5^2 assert pytest.approx(abs(smear_results["smear"])) == 4.0 assert pytest.approx(smear_results["Rw"]) == 0.0 @@ -359,6 +359,6 @@ def gaussian(x, mu, sigma): pargs = [pmf, ptf] pdf_smear_results = single_morph( self.parser, opts, pargs, stdout_flag=False - ) + )[0] assert pytest.approx(abs(pdf_smear_results["smear"])) == 4.0 assert pytest.approx(pdf_smear_results["Rw"]) == 0.0 diff --git a/tests/test_morphio.py b/tests/test_morphio.py index 8d823161..51ef814a 100644 --- a/tests/test_morphio.py +++ b/tests/test_morphio.py @@ -28,6 +28,7 @@ testsaving_dir = testsequence_dir.joinpath("testsaving") test_saving_succinct = testsaving_dir.joinpath("succinct") test_saving_verbose = testsaving_dir.joinpath("verbose") +test_saving_verbose_unc = testsaving_dir.joinpath("verbose_unc") test_saving_grid = testsaving_dir.joinpath("grids") test_saving_grid_default = test_saving_grid.joinpath("default") @@ -66,7 +67,12 @@ def are_files_same(file1, file2): assert len(f1_arr) == len(f2_arr) for idx, _ in enumerate(f1_arr): if isfloat(f1_arr[idx]) and isfloat(f2_arr[idx]): - assert np.isclose(float(f1_arr[idx]), float(f2_arr[idx])) + assert np.isclose( + float(f1_arr[idx]), + float(f2_arr[idx]), + rtol=1e-3, + atol=1e-6, + ) else: assert f1_arr[idx] == f2_arr[idx] @@ -195,6 +201,62 @@ def test_morph_outputs(self, setup, tmp_path): expected = filter(ignore_path, tf) are_files_same(actual, expected) + # Save multiple verbose morphs with uncertainties + tmp_verbose_unc = tmp_path.joinpath("verbose_unc") + tmp_verbose_unc_name = tmp_verbose_unc.resolve().as_posix() + + opts, pargs = self.parser.parse_args( + [ + "--multiple-targets", + "--sort-by", + "temperature", + "-s", + tmp_verbose_unc_name, + "-n", + "--save-names-file", + tssf, + "--scale", + "1", + "--squeeze", + "0,0", + "-u", + "--verbose", + ] + ) + pargs = [morph_file, testsequence_dir] + multiple_targets(self.parser, opts, pargs, stdout_flag=False) + + # Save a single verbose morph + svum = tmp_verbose_unc.joinpath("single_verbose_unc_morph.cgr") + svum_name = svum.resolve().as_posix() + opts, pargs = self.parser.parse_args( + [ + "-s", + svum_name, + "-n", + "--scale", + "1", + "--squeeze", + "0,0", + "-u", + "--verbose", + ] + ) + pargs = [morph_file, target_file] + single_morph(self.parser, opts, pargs, stdout_flag=False) + + # Check the saved files are the same for verbose + common = [] + for item in tmp_verbose_unc.glob("**/*.*"): + if item.is_file(): + common.append(item.relative_to(tmp_verbose_unc).as_posix()) + for file in common: + with open(tmp_verbose_unc.joinpath(file)) as gf: + with open(test_saving_verbose_unc.joinpath(file)) as tf: + actual = filter(ignore_path, gf) + expected = filter(ignore_path, tf) + are_files_same(actual, expected) + def test_grid_selection(self, setup, tmp_path): morph_file = self.testfiles[0] @@ -377,3 +439,31 @@ def quadratic(x, y, a0, a1, a2): actual = filter(ignore_path, gf) expected = filter(ignore_path, tf) are_files_same(actual, expected) + + def test_func_uncertainty_outputs(self, tmp_path): + def fy(x, y, ay0, ay1): + return ay0 + ay1 * y + + def fx(x, y, ax0, ax1): + return ax0 + (1 + ax1) * x + + r = np.linspace(0, 10, 101) + gr = np.linspace(0, 10, 101) + + target_r = 0.01 + 1.02 * r + target_gr = 0.3 + 1.04 * gr + + morph_info, _ = morph_arrays( + np.array([r, gr]).T, + np.array([target_r, target_gr]).T, + squeeze=[0, 0, 0], + funcy=(fy, {"ay0": 0, "ay1": 0}), + funcx=(fx, {"ax0": 0, "ax1": 0}), + uncertainty=True, + ) + + assert "Uncertainties" in morph_info.keys() + params = ["funcy ay0", "funcy ay1", "funcx ax0", "funcx ax1"] + for unc in morph_info["Uncertainties"].keys(): + assert unc in params + assert morph_info["Uncertainties"][unc] is not None diff --git a/tests/test_morphpy.py b/tests/test_morphpy.py index 2868c448..68b659ad 100644 --- a/tests/test_morphpy.py +++ b/tests/test_morphpy.py @@ -63,7 +63,7 @@ def setup_morph(self): { target_file.name: single_morph( self.parser, opts, pargs, stdout_flag=False - ) + )[0] } ) return diff --git a/tests/testdata/testsequence/testsaving/verbose_unc/Morph_Reference_Table.txt b/tests/testdata/testsequence/testsaving/verbose_unc/Morph_Reference_Table.txt new file mode 100644 index 00000000..af8f85e8 --- /dev/null +++ b/tests/testdata/testsequence/testsaving/verbose_unc/Morph_Reference_Table.txt @@ -0,0 +1,86 @@ +# Data generated by diffpy.morph +# from morphing /root/dev/diffpy.morph/tests/testdata/testsequence/g_174K.gr +# with target directory /root/dev/diffpy.morph/tests/testdata/testsequence + +# Input morphing parameters: +# scale = 1.0 +# stretch = None +# smear = None +# hshift = None +# vshift = None +# squeeze a0 = 0.0 +# squeeze a1 = 0.0 + +# Target: f_180K.gr +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.994948 +/- 0.000177 +# squeeze a0 = -0.000061 +/- 0.000042 +# squeeze a1 = 0.000067 +/- 0.000003 +# Rw = 0.017766 +# Pearson = 0.999842 + +# Target: e_186K.gr +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.992167 +/- 0.000298 +# squeeze a0 = 0.000038 +/- 0.000071 +# squeeze a1 = 0.000125 +/- 0.000005 +# Rw = 0.030029 +# Pearson = 0.999549 + +# Target: d_192K.gr +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.993095 +/- 0.000577 +# squeeze a0 = -0.000186 +/- 0.000137 +# squeeze a1 = 0.000185 +/- 0.000009 +# Rw = 0.057982 +# Pearson = 0.998318 + +# Target: c_198K.gr +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.991939 +/- 0.001029 +# squeeze a0 = -0.000507 +/- 0.000245 +# squeeze a1 = 0.000206 +/- 0.000016 +# Rw = 0.103199 +# Pearson = 0.994661 + +# Target: b_204K.gr +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.986428 +/- 0.001117 +# squeeze a0 = -0.001185 +/- 0.000267 +# squeeze a1 = 0.000313 +/- 0.000017 +# Rw = 0.112464 +# Pearson = 0.993656 + +# Target: a_210K.gr +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.980022 +/- 0.001161 +# squeeze a0 = -0.001880 +/- 0.000279 +# squeeze a1 = 0.000446 +/- 0.000018 +# Rw = 0.117614 +# Pearson = 0.993059 + +# Labels: [Target] [Temperature] [Scale] [Pearson] [Rw] +f_180K.gr 180.0 0.994948 0.999842 0.017766 +e_186K.gr 186.0 0.992167 0.999549 0.030029 +d_192K.gr 192.0 0.993095 0.998318 0.057982 +c_198K.gr 198.0 0.991939 0.994661 0.103199 +b_204K.gr 204.0 0.986428 0.993656 0.112464 +a_210K.gr 210.0 0.980022 0.993059 0.117614 diff --git a/tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_a.cgr b/tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_a.cgr new file mode 100644 index 00000000..a227bf7e --- /dev/null +++ b/tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_a.cgr @@ -0,0 +1,10024 @@ +# Function created by diffpy.morph +# from /root/dev/diffpy.morph/tests/testdata/testsequence/g_174K.gr + +# Input morphing parameters: +# scale = 1.0 +# stretch = None +# smear = None +# hshift = None +# vshift = None +# squeeze a0 = 0.0 +# squeeze a1 = 0.0 + +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.980022 +/- 0.001161 +# squeeze a0 = -0.001880 +/- 0.000279 +# squeeze a1 = 0.000446 +/- 0.000018 +# Rw = 0.117614 +# Pearson = 0.993059 + +# Labels: [x] [fx] +0.000000000000000000e+00 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by diffpy.morph +# from /root/dev/diffpy.morph/tests/testdata/testsequence/g_174K.gr + +# Input morphing parameters: +# scale = 1.0 +# stretch = None +# smear = None +# hshift = None +# vshift = None +# squeeze a0 = 0.0 +# squeeze a1 = 0.0 + +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.986428 +/- 0.001117 +# squeeze a0 = -0.001185 +/- 0.000267 +# squeeze a1 = 0.000313 +/- 0.000017 +# Rw = 0.112464 +# Pearson = 0.993656 + +# Labels: [x] [fx] +0.000000000000000000e+00 4.784741093842453545e-05 +1.000000000000000021e-02 4.445895340225603930e-04 +2.000000000000000042e-02 8.121814880029149149e-04 +2.999999999999999889e-02 1.127970593826955765e-03 +4.000000000000000083e-02 1.372425968923728611e-03 +5.000000000000000278e-02 1.530020948973660495e-03 +5.999999999999999778e-02 1.589912896449822109e-03 +7.000000000000000666e-02 1.546222670245558581e-03 +8.000000000000000167e-02 1.397738460692349652e-03 +8.999999999999999667e-02 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by diffpy.morph +# from /root/dev/diffpy.morph/tests/testdata/testsequence/g_174K.gr + +# Input morphing parameters: +# scale = 1.0 +# stretch = None +# smear = None +# hshift = None +# vshift = None +# squeeze a0 = 0.0 +# squeeze a1 = 0.0 + +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.993095 +/- 0.000577 +# squeeze a0 = -0.000186 +/- 0.000137 +# squeeze a1 = 0.000185 +/- 0.000009 +# Rw = 0.057982 +# Pearson = 0.998318 + +# Labels: [x] [fx] +0.000000000000000000e+00 7.580170875779136677e-06 +1.000000000000000021e-02 4.086880620331001610e-04 +2.000000000000000042e-02 7.827949476999646874e-04 +2.999999999999999889e-02 1.106892857893466931e-03 +4.000000000000000083e-02 1.360944336689511340e-03 +5.000000000000000278e-02 1.528876548583984639e-03 +5.999999999999999778e-02 1.599282835696270262e-03 +7.000000000000000666e-02 1.565741109450686629e-03 +8.000000000000000167e-02 1.426618326406947418e-03 +8.999999999999999667e-02 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+1.000000000000000000e+02 -1.713567309027855213e-03 diff --git a/tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_e.cgr b/tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_e.cgr new file mode 100644 index 00000000..ae4bd774 --- /dev/null +++ b/tests/testdata/testsequence/testsaving/verbose_unc/Morphs/mwt_e.cgr @@ -0,0 +1,10024 @@ +# Function created by diffpy.morph +# from /root/dev/diffpy.morph/tests/testdata/testsequence/g_174K.gr + +# Input morphing parameters: +# scale = 1.0 +# stretch = None +# smear = None +# hshift = None +# vshift = None +# squeeze a0 = 0.0 +# squeeze a1 = 0.0 + +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.992167 +/- 0.000298 +# squeeze a0 = 0.000038 +/- 0.000071 +# squeeze a1 = 0.000125 +/- 0.000005 +# Rw = 0.030029 +# Pearson = 0.999549 + +# Labels: [x] [fx] +0.000000000000000000e+00 -1.561791280167510237e-06 +1.000000000000000021e-02 3.995305115873040865e-04 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morphing parameters: +# scale = 1.0 +# stretch = None +# smear = None +# hshift = None +# vshift = None +# squeeze a0 = 0.0 +# squeeze a1 = 0.0 + +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.994948 +/- 0.000177 +# squeeze a0 = -0.000061 +/- 0.000042 +# squeeze a1 = 0.000067 +/- 0.000003 +# Rw = 0.017766 +# Pearson = 0.999842 + +# Labels: [x] [fx] +0.000000000000000000e+00 2.485238116556766754e-06 +1.000000000000000021e-02 4.045769150361573294e-04 +2.000000000000000042e-02 7.799046746920225122e-04 +2.999999999999999889e-02 1.105387777665239489e-03 +4.000000000000000083e-02 1.360899355385313241e-03 +5.000000000000000278e-02 1.530278273294351926e-03 +5.999999999999999778e-02 1.602033733112452358e-03 +7.000000000000000666e-02 1.569669190459008472e-03 +8.000000000000000167e-02 1.431497862565433684e-03 +8.999999999999999667e-02 1.190215962535215921e-03 +1.000000000000000056e-01 8.520398676957153736e-04 +1.100000000000000006e-01 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+9.999000000000000909e+01 -1.708959157705566834e-03 +1.000000000000000000e+02 -1.607351175854629388e-03 diff --git a/tests/testdata/testsequence/testsaving/verbose_unc/single_verbose_unc_morph.cgr b/tests/testdata/testsequence/testsaving/verbose_unc/single_verbose_unc_morph.cgr new file mode 100644 index 00000000..a227bf7e --- /dev/null +++ b/tests/testdata/testsequence/testsaving/verbose_unc/single_verbose_unc_morph.cgr @@ -0,0 +1,10024 @@ +# Function created by diffpy.morph +# from /root/dev/diffpy.morph/tests/testdata/testsequence/g_174K.gr + +# Input morphing parameters: +# scale = 1.0 +# stretch = None +# smear = None +# hshift = None +# vshift = None +# squeeze a0 = 0.0 +# squeeze a1 = 0.0 + +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 100.010000 +# xstep = 0.010000 +# scale = 0.980022 +/- 0.001161 +# squeeze a0 = -0.001880 +/- 0.000279 +# squeeze a1 = 0.000446 +/- 0.000018 +# Rw = 0.117614 +# Pearson = 0.993059 + +# Labels: [x] [fx] +0.000000000000000000e+00 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+9.987999999999999545e+01 -5.983194021027220602e-03 +9.989000000000000057e+01 -5.022413834238752608e-03 +9.990000000000000568e+01 -4.131121191027539025e-03 +9.990999999999999659e+01 -3.340317765626739290e-03 +9.992000000000000171e+01 -2.672615155923640899e-03 +9.993000000000000682e+01 -2.141652571482524896e-03 +9.993999999999999773e+01 -1.751661092262991361e-03 +9.995000000000000284e+01 -1.498073600678510127e-03 +9.996000000000000796e+01 -1.366819972441108127e-03 +9.996999999999999886e+01 -1.342673746808734818e-03 +9.998000000000000398e+01 -1.393914928975423283e-03 +9.999000000000000909e+01 -1.486525924793575312e-03 +1.000000000000000000e+02 -1.588958474282260291e-03 From 2665bd5ad69669eb6a7145b7d6895e38b3cd50de Mon Sep 17 00:00:00 2001 From: Sparks29032 Date: Sun, 31 May 2026 19:19:16 -0700 Subject: [PATCH 3/5] Rebasing --- tests/test_morphio.py | 72 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 72 insertions(+) diff --git a/tests/test_morphio.py b/tests/test_morphio.py index 51ef814a..758913a8 100644 --- a/tests/test_morphio.py +++ b/tests/test_morphio.py @@ -329,6 +329,78 @@ def test_grid_selection(self, setup, tmp_path): expected = filter(ignore_path, tf) are_files_same(actual, expected) + def test_grid_selection(self, setup, tmp_path): + morph_file = self.testfiles[0] + + # Save on default grid + tmp_default = tmp_path.joinpath("default") + tmp_default_name = tmp_default.resolve().as_posix() + + opts, pargs = self.parser.parse_args( + [ + "--multiple-morphs", + "-s", + tmp_default_name, + "-n", + "--save-names-file", + tssf, + "--xmax", + "35", + ] + ) + + pargs = [testsequence_dir, morph_file] + multiple_morphs(self.parser, opts, pargs, stdout_flag=False) + + tmp_default_morphs = tmp_default.joinpath("Morphs") + + # Check the saved files are the same for verbose + common = [] + for item in tmp_default_morphs.glob("**/*.*"): + if item.is_file(): + common.append(item.relative_to(tmp_default_morphs).as_posix()) + for file in common: + with open(tmp_default_morphs.joinpath(file)) as gf: + with open(test_saving_grid_default.joinpath(file)) as tf: + actual = filter(ignore_path, gf) + expected = filter(ignore_path, tf) + are_files_same(actual, expected) + + # Save on original grid + tmp_original = tmp_path.joinpath("original") + tmp_original_name = tmp_original.resolve().as_posix() + + opts, pargs = self.parser.parse_args( + [ + "--multiple-morphs", + "-s", + tmp_original_name, + "-n", + "--save-names-file", + tssf, + "--xmax", + "35", + "-o", + ] + ) + + pargs = [testsequence_dir, morph_file] + multiple_morphs(self.parser, opts, pargs, stdout_flag=False) + + tmp_original_morphs = tmp_default.joinpath("Morphs") + + # Check the saved files are the same for verbose + common = [] + for item in tmp_original_morphs.glob("**/*.*"): + if item.is_file(): + common.append(item.relative_to(tmp_original_morphs).as_posix()) + for file in common: + with open(tmp_original_morphs.joinpath(file)) as gf: + with open(test_saving_grid_original.joinpath(file)) as tf: + actual = filter(ignore_path, gf) + expected = filter(ignore_path, tf) + are_files_same(actual, expected) + # Similar format as test_morph_outputs def test_morph_diff_outputs(self, setup, tmp_path): morph_file = self.testfiles[0] From eb18888f3bbdd18e4c9e04110d663f9a736e0ada Mon Sep 17 00:00:00 2001 From: Sparks29032 Date: Mon, 1 Jun 2026 09:36:43 -0700 Subject: [PATCH 4/5] Remove duplicated test --- tests/test_morphio.py | 72 ------------------------------------------- 1 file changed, 72 deletions(-) diff --git a/tests/test_morphio.py b/tests/test_morphio.py index 758913a8..51ef814a 100644 --- a/tests/test_morphio.py +++ b/tests/test_morphio.py @@ -329,78 +329,6 @@ def test_grid_selection(self, setup, tmp_path): expected = filter(ignore_path, tf) are_files_same(actual, expected) - def test_grid_selection(self, setup, tmp_path): - morph_file = self.testfiles[0] - - # Save on default grid - tmp_default = tmp_path.joinpath("default") - tmp_default_name = tmp_default.resolve().as_posix() - - opts, pargs = self.parser.parse_args( - [ - "--multiple-morphs", - "-s", - tmp_default_name, - "-n", - "--save-names-file", - tssf, - "--xmax", - "35", - ] - ) - - pargs = [testsequence_dir, morph_file] - multiple_morphs(self.parser, opts, pargs, stdout_flag=False) - - tmp_default_morphs = tmp_default.joinpath("Morphs") - - # Check the saved files are the same for verbose - common = [] - for item in tmp_default_morphs.glob("**/*.*"): - if item.is_file(): - common.append(item.relative_to(tmp_default_morphs).as_posix()) - for file in common: - with open(tmp_default_morphs.joinpath(file)) as gf: - with open(test_saving_grid_default.joinpath(file)) as tf: - actual = filter(ignore_path, gf) - expected = filter(ignore_path, tf) - are_files_same(actual, expected) - - # Save on original grid - tmp_original = tmp_path.joinpath("original") - tmp_original_name = tmp_original.resolve().as_posix() - - opts, pargs = self.parser.parse_args( - [ - "--multiple-morphs", - "-s", - tmp_original_name, - "-n", - "--save-names-file", - tssf, - "--xmax", - "35", - "-o", - ] - ) - - pargs = [testsequence_dir, morph_file] - multiple_morphs(self.parser, opts, pargs, stdout_flag=False) - - tmp_original_morphs = tmp_default.joinpath("Morphs") - - # Check the saved files are the same for verbose - common = [] - for item in tmp_original_morphs.glob("**/*.*"): - if item.is_file(): - common.append(item.relative_to(tmp_original_morphs).as_posix()) - for file in common: - with open(tmp_original_morphs.joinpath(file)) as gf: - with open(test_saving_grid_original.joinpath(file)) as tf: - actual = filter(ignore_path, gf) - expected = filter(ignore_path, tf) - are_files_same(actual, expected) - # Similar format as test_morph_outputs def test_morph_diff_outputs(self, setup, tmp_path): morph_file = self.testfiles[0] From 3e05e40030a5076848a01a29b447e27dacd5a310 Mon Sep 17 00:00:00 2001 From: Sparks29032 Date: Mon, 1 Jun 2026 09:53:32 -0700 Subject: [PATCH 5/5] Indent --- tests/test_morphio.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_morphio.py b/tests/test_morphio.py index d2ad1972..67ca6da0 100644 --- a/tests/test_morphio.py +++ b/tests/test_morphio.py @@ -118,7 +118,7 @@ def setup(self): self.testfiles.append(testsequence_dir.joinpath(filename)) return - def test_morph_outputs(self, setup, tmp_path): + def test_morph_outputs(self, setup, tmp_path): morph_file = self.testfiles[0] target_file = self.testfiles[-1]