From 2bb4b9994f04f223b3707a268f5480fb683a98f4 Mon Sep 17 00:00:00 2001 From: Sparks29032 Date: Thu, 9 Jul 2026 12:50:20 -0700 Subject: [PATCH 1/3] Add Lorentzian smearing --- docs/source/morphpy.rst | 15 +- news/general-smear.rst | 23 + src/diffpy/morph/morph_io.py | 32 +- src/diffpy/morph/morphapp.py | 33 +- src/diffpy/morph/morphs/morphsmear.py | 21 +- tests/test_morph_func.py | 1 + tests/test_morphapp.py | 15 + tests/test_morphio.py | 101 ++ tests/test_morphsmear.py | 34 +- tests/test_refine.py | 1 + .../testsaving/smearfunc/gaussian.cgr | 1020 +++++++++++++++++ .../testsaving/smearfunc/lorentzian.cgr | 1020 +++++++++++++++++ .../testsaving/smearfunc/unknown.cgr | 1020 +++++++++++++++++ 13 files changed, 3318 insertions(+), 18 deletions(-) create mode 100644 news/general-smear.rst create mode 100644 tests/testdata/testsequence/testsaving/smearfunc/gaussian.cgr create mode 100644 tests/testdata/testsequence/testsaving/smearfunc/lorentzian.cgr create mode 100644 tests/testdata/testsequence/testsaving/smearfunc/unknown.cgr diff --git a/docs/source/morphpy.rst b/docs/source/morphpy.rst index 94fc48da..55c0a7dc 100644 --- a/docs/source/morphpy.rst +++ b/docs/source/morphpy.rst @@ -139,17 +139,28 @@ squeeze: list of float When this parameter is given, hshift is disabled. When n>1, stretch is disabled. smear: float - Smear the peaks with a Gaussian of width smear. + Smear the peaks with a function of width SMEAR. + The smearing function is chosen by the --smear-function option + (default is Gaussian if that option is not enabled). This is done by convolving the function with a Gaussian with standard deviation smear. If both smear and smear_pdf are used, only smear_pdf will be applied. smear_pdf: float Convert PDF to RDF. Then, smear peaks with a Gaussian - of width smear_pdf. Convert back to PDF. If both smear and + of width smear_pdf. + The smearing function is chosen by the --smear-function option + (default is Gaussian if that option is not enabled). + Convert back to PDF. If both smear and smear_pdf are used, only smear_pdf will be applied. +smear_func: str + Choose the function for the smear morph. + Only used if --smear or --smear-pdf is enabled. + Available options: Gaussian (default) and Lorentzian. + If Gaussian, the SMEAR parameter is (+/-) the standard deviation. + If Lorentzian, the SMEAR parameter is (+/-) the half width half maximum. slope: float Slope of the baseline used in converting from PDF to RDF. diff --git a/news/general-smear.rst b/news/general-smear.rst new file mode 100644 index 00000000..b762acf9 --- /dev/null +++ b/news/general-smear.rst @@ -0,0 +1,23 @@ +**Added:** + +* New option `--smear-function` allows user to select either gaussian or lorentzian smearing. The default is still gaussian, so no workflow changes are needed for those who are using the gaussian smearing. + +**Changed:** + +* The choice of smear function is now saved to the file header when `--verbose` is enabled. + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/morph/morph_io.py b/src/diffpy/morph/morph_io.py index 59bd4f43..da7f6800 100644 --- a/src/diffpy/morph/morph_io.py +++ b/src/diffpy/morph/morph_io.py @@ -39,6 +39,7 @@ def build_morph_inputs_container( stretch, smear_pdf, smear, + smear_func, hshift, vshift, squeeze, @@ -104,11 +105,27 @@ def build_morph_inputs_container( smear_in = smear else: smear_in = smear_pdf - morph_inputs = { - "scale": scale_in, - "stretch": stretch_in, - "smear": smear_in, - } + if smear_func is not None: + smear_func = smear_func.lower() + if smear_func is None or smear_func == "gaussian": + smear_func_in = "gaussian" + elif smear_func == "lorentzian": + smear_func_in = "lorentzian" + else: + smear_func_in = "unknown" + if smear_in is None: + morph_inputs = { + "scale": scale_in, + "stretch": stretch_in, + "smear": smear_in, + } + else: + morph_inputs = { + "scale": scale_in, + "stretch": stretch_in, + "smear": smear_in, + "smear-function": smear_func_in, + } if squeeze_poly_deg < 0: hshift_in = hshift @@ -126,6 +143,11 @@ def build_morph_inputs_container( def get_terminal_morph_output(mr_copy, uncertainties): morphs_out = "# Optimized morphing parameters:\n" + + # Handle special inputs (strings) + if "smear_func" in mr_copy: + mr_copy.pop("smear_func") + # Handle special inputs (numerical) if "squeeze" in mr_copy: sq_dict = mr_copy.pop("squeeze") diff --git a/src/diffpy/morph/morphapp.py b/src/diffpy/morph/morphapp.py index 27e4ee62..f5f64fa5 100755 --- a/src/diffpy/morph/morphapp.py +++ b/src/diffpy/morph/morphapp.py @@ -245,9 +245,11 @@ def morph_error(self, msg, error): type="float", metavar="SMEAR", help=( - "Smear the peaks with a Gaussian of width SMEAR. " + "Smear the peaks with a function of width SMEAR. " + "The smearing function is chosen by the --smear-function option " + "(default is Gaussian if that option is not enabled). " "This is done by convolving the function with a " - "Gaussian with standard deviation SMEAR. " + "function with width SMEAR. " "If both --smear and --smear-pdf are enabled, " "only --smear-pdf will be applied." ), @@ -258,12 +260,29 @@ def morph_error(self, msg, error): metavar="SMEAR", help=( "Convert PDF to RDF. " - "Then, smear peaks with a Gaussian of width SMEAR. " + "Then, smear peaks with a function of width SMEAR. " + "The smearing function is chosen by the --smear-function option " + "(default is Gaussian if that option is not enabled). " "Convert back to PDF. " "If both --smear and --smear-pdf are enabled, " "only --smear-pdf will be applied." ), ) + group.add_option( + "--smear-function", + "--smear-func", + dest="smear_func", + metavar="SMEARFUNCTION", + help=( + "Choose the function for the smear morph. " + "Only used if --smear or --smear-pdf is enabled. " + "Available options: Gaussian (default) and Lorentzian. " + "If Gaussian, the SMEAR parameter is the standard " + "deviation. " + "If Lorentzian, the SMEAR parameter is the half width " + "half maximum." + ), + ) group.add_option( "--slope", type="float", @@ -665,6 +684,9 @@ def single_morph( config["stretch"] = stretch_in refpars.append("stretch") # Smear + smear_func = "gaussian" + if opts.smear_func is not None: + smear_func = opts.smear_func.lower() if opts.smear_pdf is not None: smear_in = opts.smear_pdf chain.append(helpers.TransformXtalPDFtoRDF()) @@ -672,6 +694,7 @@ def single_morph( chain.append(helpers.TransformXtalRDFtoPDF()) refpars.append("smear") config["smear"] = smear_in + config["smear_func"] = smear_func # Set baselineslope if not given config["baselineslope"] = opts.baselineslope if opts.baselineslope is None: @@ -682,6 +705,7 @@ def single_morph( chain.append(morphs.MorphSmear()) refpars.append("smear") config["smear"] = smear_in + config["smear_func"] = smear_func # Shift # Only enable hshift is squeeze is not enabled shift_morph = None @@ -825,6 +849,7 @@ def single_morph( opts.stretch, opts.smear_pdf, opts.smear, + opts.smear_func, opts.hshift, opts.vshift, opts.squeeze, @@ -1060,6 +1085,7 @@ def multiple_targets(parser, opts, pargs, stdout_flag=True, python_wrap=False): opts.stretch, opts.smear_pdf, opts.smear, + opts.smear_func, opts.hshift, opts.vshift, opts.squeeze, @@ -1254,6 +1280,7 @@ def multiple_morphs(parser, opts, pargs, stdout_flag=True, python_wrap=False): opts.stretch, opts.smear_pdf, opts.smear, + opts.smear_func, opts.hshift, opts.vshift, opts.squeeze, diff --git a/src/diffpy/morph/morphs/morphsmear.py b/src/diffpy/morph/morphs/morphsmear.py index 4ddf4d5a..8f852870 100644 --- a/src/diffpy/morph/morphs/morphsmear.py +++ b/src/diffpy/morph/morphs/morphsmear.py @@ -37,7 +37,7 @@ class MorphSmear(Morph): yinlabel = LABEL_RR xoutlabel = LABEL_RA youtlabel = LABEL_RR - parnames = ["smear"] + parnames = ["smear", "smear_func"] def morph(self, x_morph, y_morph, x_target, y_target): """Resample arrays onto specified grid.""" @@ -51,10 +51,23 @@ def morph(self, x_morph, y_morph, x_target, y_target): r = self.x_morph_in rr = self.y_morph_in r0 = r[len(r) // 2] - gaussian = numpy.exp(-0.5 * ((r - r0) / self.smear) ** 2) + + function = None + # FIXME: Add a condition here that checks if smear_func is a function. + # FIXME: If smear_func is a function, set function = self.smear_func. + if self.smear_func is None or self.smear_func == "gaussian": + function = numpy.exp(-0.5 * ((r - r0) / self.smear) ** 2) + elif self.smear_func.lower() == "lorentzian": + function = numpy.abs(self.smear) / ((r - r0) ** 2 + self.smear**2) + else: + raise ValueError( + "Could not process smearing function. " + "Smearing function must be either " + "'gaussian' or 'lorentzian'." + ) # Get the full convolution - c = numpy.convolve(rr, gaussian, mode="full") + c = numpy.convolve(rr, function, mode="full") # Find the centroid of the RDF, we don't want this to change from the # convolution. x1 = numpy.arange(len(rr), dtype=float) @@ -69,7 +82,7 @@ def morph(self, x_morph, y_morph, x_target, y_target): rrbroad = numpy.interp(x1, xc, c) # Normalize so that the integrated magnitude of the RDF doesn't change. - rrbroad /= sum(gaussian) + rrbroad /= sum(function) self.y_morph_out = rrbroad diff --git a/tests/test_morph_func.py b/tests/test_morph_func.py index 2fba0a33..409f5b4f 100644 --- a/tests/test_morph_func.py +++ b/tests/test_morph_func.py @@ -93,6 +93,7 @@ def test_smear_with_morph_func(): x_morph = x_target.copy() y_morph = np.exp(-0.5 * ((x_morph - r0) / sigma0) ** 2) cfg = morph_default_config(smear=0.1, scale=1.1, stretch=0.1) # off init + cfg.update({"smear_func": None}) morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg) morphed_cfg = morph_rv["morphed_config"] # verified they are morphable diff --git a/tests/test_morphapp.py b/tests/test_morphapp.py index 40641c45..2d716a3b 100644 --- a/tests/test_morphapp.py +++ b/tests/test_morphapp.py @@ -243,6 +243,21 @@ def test_parser_errors(self, capsys, setup_parser): single_morph(self.parser, opts, pargs, stdout_flag=False) assert "a could not be converted to float." in str(excinfo.value) + # Non-sensical smearing function + opts, pargs = self.parser.parse_args( + [ + f"{nickel_PDF}", + f"{nickel_PDF}", + "--smear", + "0", + "--smear-function", + "not-a-smearing-function", + ] + ) + with pytest.raises(ValueError) as excinfo: + single_morph(self.parser, opts, pargs, stdout_flag=False) + assert "Could not process smearing function." in str(excinfo.value) + def test_morphsequence(self, setup_morphsequence): # Parse arguments sorting by field opts, pargs = self.parser.parse_args( diff --git a/tests/test_morphio.py b/tests/test_morphio.py index 1b087158..e772469d 100644 --- a/tests/test_morphio.py +++ b/tests/test_morphio.py @@ -34,6 +34,8 @@ test_saving_grid_default = test_saving_grid.joinpath("default") test_saving_grid_original = test_saving_grid.joinpath("original") +test_saving_smear = testsaving_dir.joinpath("smearfunc") + tssf = testdata_dir.joinpath("testsequence_serialfile.json") @@ -466,3 +468,102 @@ def fx(x, y, ax0, ax1): for unc in morph_info["uncertainties"].keys(): assert unc in params assert morph_info["uncertainties"][unc] is not None + + def test_smear_func(self, setup, tmp_path): + file = self.testfiles[-1] + sfn = "smear_morph_result.cgr" + save_file = (tmp_path / sfn).resolve().as_posix() + + # Test Gaussian default + opts, pargs = self.parser.parse_args( + [ + "--smear", + "0", + "--xmax", + "10", + "--apply", + "-s", + save_file, + "-n", + "--verbose", + ] + ) + pargs = [file, file] + single_morph(self.parser, opts, pargs, stdout_flag=False) + with open(test_saving_smear.joinpath("gaussian.cgr")) as tf: + with open(tmp_path.joinpath(sfn)) as gf: + actual = filter(ignore_path, gf) + expected = filter(ignore_path, tf) + are_files_same(actual, expected) + + # Test explicit Gaussian specification with capitalization + opts, pargs = self.parser.parse_args( + [ + "--smear", + "0", + "--smear-func", + "gAuSsIaN", + "--xmax", + "10", + "--apply", + "-s", + save_file, + "-n", + "--verbose", + ] + ) + pargs = [file, file] + single_morph(self.parser, opts, pargs, stdout_flag=False) + with open(test_saving_smear.joinpath("gaussian.cgr")) as tf: + with open(tmp_path.joinpath(sfn)) as gf: + actual = filter(ignore_path, gf) + expected = filter(ignore_path, tf) + are_files_same(actual, expected) + + # Test Lorentzian specification with capitalization + opts, pargs = self.parser.parse_args( + [ + "--smear", + "0", + "--smear-func", + "LoReNtZiAn", + "--xmax", + "10", + "--apply", + "-s", + save_file, + "-n", + "--verbose", + ] + ) + pargs = [file, file] + single_morph(self.parser, opts, pargs, stdout_flag=False) + with open(test_saving_smear.joinpath("lorentzian.cgr")) as tf: + with open(tmp_path.joinpath(sfn)) as gf: + actual = filter(ignore_path, gf) + expected = filter(ignore_path, tf) + are_files_same(actual, expected) + + # Test incorrect smearing function + opts, pargs = self.parser.parse_args( + [ + "--smear", + "0", + "--smear-func", + "not-a-smearing-function", + "--xmax", + "10", + "--apply", + "-s", + save_file, + "-n", + "--verbose", + ] + ) + pargs = [file, file] + single_morph(self.parser, opts, pargs, stdout_flag=False) + with open(test_saving_smear.joinpath("unknown.cgr")) as tf: + with open(tmp_path.joinpath(sfn)) as gf: + actual = filter(ignore_path, gf) + expected = filter(ignore_path, tf) + are_files_same(actual, expected) diff --git a/tests/test_morphsmear.py b/tests/test_morphsmear.py index b05d237d..4d8797e3 100644 --- a/tests/test_morphsmear.py +++ b/tests/test_morphsmear.py @@ -18,22 +18,28 @@ class TestMorphSmear: @pytest.fixture def setup(self): self.smear = 0.1 - self.r0 = 7 * numpy.pi / 22.0 * 2 - self.x_morph = numpy.arange(0.01, 5, 0.01) - self.y_morph = numpy.exp( + rmax = 10 + self.r0 = 7 * numpy.pi / 22.0 * rmax / 2 + self.x_morph = numpy.arange(0.01, rmax, 0.01) + self.y_morph_gaussian = numpy.exp( -0.5 * ((self.x_morph - self.r0) / self.smear) ** 2 ) + self.y_morph_lorentzian = self.smear / ( + (self.x_morph - self.r0) ** 2 + self.smear**2 + ) self.x_target = self.x_morph.copy() self.y_target = self.x_target.copy() return def test_morph(self, setup): """Check MorphSmear.morph()""" + # Test Gaussian (default) morph = MorphSmear() morph.smear = 0.15 + morph.smear_func = None x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target + self.x_morph, self.y_morph_gaussian, self.x_target, self.y_target ) # Target should be unchanged @@ -45,4 +51,24 @@ def test_morph(self, setup): ysmear *= self.smear / sigbroad assert numpy.allclose(ysmear, y_morph) + + morph = MorphSmear() + morph.smear = 0.15 + morph.smear_func = "lorentzian" + + x_morph, y_morph, x_target, y_target = morph( + self.x_morph, self.y_morph_lorentzian, self.x_target, self.y_target + ) + + # Target should be unchanged + assert numpy.allclose(self.y_target, y_target) + + # Compare to broadened Lorentzian + sigbroad = self.smear + abs(morph.smear) + ysmear = sigbroad / ((self.x_morph - self.r0) ** 2 + sigbroad**2) + # Need to scale arbitrarily due to non-exponential tail decay + ysmear *= max(y_morph) / max(ysmear) + + # Set higher atol since Lorentzian tails will be off + assert numpy.allclose(ysmear, y_morph, atol=0.005) return diff --git a/tests/test_refine.py b/tests/test_refine.py index 3e5c603a..9b6513bf 100644 --- a/tests/test_refine.py +++ b/tests/test_refine.py @@ -258,6 +258,7 @@ def test_refine(self, setup): "scale": 1.0, "stretch": 0, "smear": 0, + "smear_func": None, "baselineslope": -4 * numpy.pi * 0.0917132, } diff --git a/tests/testdata/testsequence/testsaving/smearfunc/gaussian.cgr b/tests/testdata/testsequence/testsaving/smearfunc/gaussian.cgr new file mode 100644 index 00000000..a9764c9f --- /dev/null +++ b/tests/testdata/testsequence/testsaving/smearfunc/gaussian.cgr @@ -0,0 +1,1020 @@ +# Function created by diffpy.morph +# from a_210K.gr + +# Input morphing parameters: +# scale = None +# stretch = None +# smear = 0.0 +# smear-function = gaussian +# hshift = None +# vshift = None + +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 10.000000 +# xstep = 0.010000 +# smear = 0.000000 +# Rw = 0.000000 +# Pearson = 1.000000 + +# 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 8.449010000000000071e-04 +5.999999999999999778e-02 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b/tests/testdata/testsequence/testsaving/smearfunc/lorentzian.cgr new file mode 100644 index 00000000..e8f4a07b --- /dev/null +++ b/tests/testdata/testsequence/testsaving/smearfunc/lorentzian.cgr @@ -0,0 +1,1020 @@ +# Function created by diffpy.morph +# from a_210K.gr + +# Input morphing parameters: +# scale = None +# stretch = None +# smear = 0.0 +# smear-function = lorentzian +# hshift = None +# vshift = None + +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 10.000000 +# xstep = 0.010000 +# smear = 0.000000 +# Rw = 0.000000 +# Pearson = 1.000000 + +# 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 8.449010000000000071e-04 +5.999999999999999778e-02 8.817859999999999631e-04 +7.000000000000000666e-02 8.587010000000000172e-04 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--- /dev/null +++ b/tests/testdata/testsequence/testsaving/smearfunc/unknown.cgr @@ -0,0 +1,1020 @@ +# Function created by diffpy.morph +# from a_210K.gr + +# Input morphing parameters: +# scale = None +# stretch = None +# smear = 0.0 +# smear-function = unknown +# hshift = None +# vshift = None + +# Optimized morphing parameters: +# xmin = 0.000000 +# xmax = 10.000000 +# xstep = 0.010000 +# smear = 0.000000 +# Rw = 0.000000 +# Pearson = 1.000000 + +# 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 8.449010000000000071e-04 +5.999999999999999778e-02 8.817859999999999631e-04 +7.000000000000000666e-02 8.587010000000000172e-04 +8.000000000000000167e-02 7.732630000000000536e-04 +8.999999999999999667e-02 6.247130000000000478e-04 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3.257340000000000235e-01 +9.870000000000000995e+00 3.757450000000071011e-01 +9.880000000000000782e+00 4.157580000000000164e-01 +9.890000000000000568e+00 4.456620000000000026e-01 +9.900000000000000355e+00 4.647990000000000177e-01 +9.910000000000000142e+00 4.743620000000000059e-01 +9.919999999999999929e+00 4.749780000000000113e-01 +9.929999999999999716e+00 4.674699999999999966e-01 +9.939999999999999503e+00 4.528499999999999748e-01 +9.950000000000001066e+00 4.323099999999955867e-01 +9.960000000000000853e+00 4.071940000000000004e-01 +9.970000000000000639e+00 3.789839999999999876e-01 +9.980000000000000426e+00 3.492689999999999961e-01 +9.990000000000000213e+00 3.197209999999999774e-01 From 5b46ce112a4f58a7f793cf00ef64e12a41a3f3aa Mon Sep 17 00:00:00 2001 From: Sparks29032 Date: Thu, 9 Jul 2026 13:58:13 -0700 Subject: [PATCH 2/3] More verbose test descriptors --- tests/test_morphio.py | 19 +++++++++++++++---- 1 file changed, 15 insertions(+), 4 deletions(-) diff --git a/tests/test_morphio.py b/tests/test_morphio.py index e772469d..c739778b 100644 --- a/tests/test_morphio.py +++ b/tests/test_morphio.py @@ -474,7 +474,9 @@ def test_smear_func(self, setup, tmp_path): sfn = "smear_morph_result.cgr" save_file = (tmp_path / sfn).resolve().as_posix() - # Test Gaussian default + # Check that default smearing function is Gaussian + # Compare with gaussian.cgr file to ensure the header in the + # file saved matches the desired output opts, pargs = self.parser.parse_args( [ "--smear", @@ -496,7 +498,10 @@ def test_smear_func(self, setup, tmp_path): expected = filter(ignore_path, tf) are_files_same(actual, expected) - # Test explicit Gaussian specification with capitalization + # Check the program can parse the smear function as gaussian + # irrespective of the capitalization provided + # Compare with gaussian.cgr file to ensure the header in the + # file saved matches the desired output opts, pargs = self.parser.parse_args( [ "--smear", @@ -520,7 +525,10 @@ def test_smear_func(self, setup, tmp_path): expected = filter(ignore_path, tf) are_files_same(actual, expected) - # Test Lorentzian specification with capitalization + # Check the program can parse the smear function as lorentzian + # irrespective of the capitalization provided + # Compare with lorentzian.cgr file to ensure the header in the + # file saved matches the desired output opts, pargs = self.parser.parse_args( [ "--smear", @@ -544,7 +552,10 @@ def test_smear_func(self, setup, tmp_path): expected = filter(ignore_path, tf) are_files_same(actual, expected) - # Test incorrect smearing function + # Check that the program properly handles when the smearing function + # is not a known smearing function + # Compare with unknown.cgr file to ensure the header in the + # file saved matches the desired output opts, pargs = self.parser.parse_args( [ "--smear", From a2d64ae3533c80305d5d1a725804c5ae935a767f Mon Sep 17 00:00:00 2001 From: Sparks29032 Date: Thu, 9 Jul 2026 14:02:27 -0700 Subject: [PATCH 3/3] Fix headers for tests --- tests/test_morphio.py | 4 +++- tests/test_morphsmear.py | 3 ++- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/tests/test_morphio.py b/tests/test_morphio.py index c739778b..083af249 100644 --- a/tests/test_morphio.py +++ b/tests/test_morphio.py @@ -469,7 +469,9 @@ def fx(x, y, ax0, ax1): assert unc in params assert morph_info["uncertainties"][unc] is not None - def test_smear_func(self, setup, tmp_path): + def test_smear_func_io(self, setup, tmp_path): + """Ensure the headers saved in the files when the smear morph is + enabled matches the desired output.""" file = self.testfiles[-1] sfn = "smear_morph_result.cgr" save_file = (tmp_path / sfn).resolve().as_posix() diff --git a/tests/test_morphsmear.py b/tests/test_morphsmear.py index 4d8797e3..34f881ba 100644 --- a/tests/test_morphsmear.py +++ b/tests/test_morphsmear.py @@ -33,7 +33,7 @@ def setup(self): def test_morph(self, setup): """Check MorphSmear.morph()""" - # Test Gaussian (default) + # Test Gaussian (default) morph is applied correctly morph = MorphSmear() morph.smear = 0.15 morph.smear_func = None @@ -52,6 +52,7 @@ def test_morph(self, setup): assert numpy.allclose(ysmear, y_morph) + # Test Lorentzian morph is applied correctly morph = MorphSmear() morph.smear = 0.15 morph.smear_func = "lorentzian"