From f03cec7575a958fa42ab89e4bb5e83d7c140a038 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Sat, 12 Apr 2025 15:45:53 +0200 Subject: [PATCH 01/45] pdf calculator + experiment + instr parameters --- .../analysis/calculators/calculator_pdffit.py | 74 +++++++++- src/easydiffraction/core/constants.py | 1 + .../experiments/components/experiment_type.py | 9 +- .../experiments/components/instrument.py | 87 ++++++++++-- src/easydiffraction/experiments/experiment.py | 134 ++++++++++++++++-- .../experiments/experiments.py | 8 +- 6 files changed, 289 insertions(+), 24 deletions(-) diff --git a/src/easydiffraction/analysis/calculators/calculator_pdffit.py b/src/easydiffraction/analysis/calculators/calculator_pdffit.py index c11b809a..cc502bda 100644 --- a/src/easydiffraction/analysis/calculators/calculator_pdffit.py +++ b/src/easydiffraction/analysis/calculators/calculator_pdffit.py @@ -1,8 +1,18 @@ +# SPDX-FileCopyrightText: 2025 EasyDiffraction contributors +# SPDX-License-Identifier: BSD-3-Clause +# © 2021-2025 Contributors to the EasyDiffraction project +import os +import re +import numpy as np from .calculator_base import CalculatorBase from easydiffraction.utils.formatting import warning try: - from diffpy.pdffit2 import pdffit + from diffpy.pdffit2 import PdfFit as pdf_calc + from diffpy.pdffit2 import redirect_stdout + from diffpy.structure.parsers.p_cif import P_cif as cif_parser + # silence the C++ engine output + redirect_stdout(open(os.path.devnull, 'w')) except ImportError: print(warning('"pdffit" module not found. This calculator will not work.')) pdffit = None @@ -12,11 +22,11 @@ class PdffitCalculator(CalculatorBase): Wrapper for Pdffit library. """ - engine_imported = pdffit is not None + engine_imported = pdf_calc is not None @property def name(self): - return "PdfFit" + return "PDFFit" def calculate_structure_factors(self, sample_models, experiments): # PDF doesn't compute HKL but we keep interface consistent @@ -27,5 +37,59 @@ def _calculate_single_model_pattern(self, sample_model, experiment, called_by_minimizer=False): - print("[PdfFit] Not implemented yet.") - return [] + P = pdf_calc() + + v2_cif_string = sample_model.as_cif() + # convert to version 1 of CIF format + # this means: replace all dots with underscores for + # cases where the dot is surrounded by letters on both sides. + pattern = r"(?<=[a-zA-Z])\.(?=[a-zA-Z])" + v1_cif_string = re.sub(pattern, "_", v2_cif_string) + + structure = cif_parser().parse(v1_cif_string) + P.add_structure(structure) + + # extract conditions from the model + qmax = experiment.instrument.qmax.value + qdamp = experiment.instrument.qdamp.value + delta1 = experiment.instrument.delta1.value + delta2 = experiment.instrument.delta2.value + qbroad = experiment.instrument.qbroad.value + spdiameter = experiment.instrument.spdiameter.value + + stype = "N" if experiment.type.radiation_probe.value == "neutron" else "X" + + # scale + id = sample_model.name + scale = experiment.linked_phases[id].scale.value + P.setvar('pscale', scale) + P.setvar('delta1', delta1) + P.setvar('delta2', delta2) + P.setvar('spdiameter', spdiameter) + + for i_atom, atom in enumerate(sample_model.atom_sites): + if not hasattr(atom, 'adp_type'): + continue + # TODO: the following should be Uiso, so needs changing + # once the model has Uiso implemented + if not atom.adp_type.value == 'Biso': + continue + Biso = atom.b_iso.value + for i in range(1, 4): + u_str = 'u{}{}({})'.format(i, i, i_atom + 1) + P.setvar(u_str, Biso) + + # Errors + pattern = experiment.datastore.pattern + noise_array = np.zeros(len(pattern.x)) + + # Assign the data to the pdf calculator + P.read_data_lists(stype, qmax, qdamp, list(pattern.x), list(noise_array)) + # qbroad must be set after read_data_string + P.setvar('qbroad', qbroad) + + P.calc() + + pdf = np.array(P.getpdf_fit()) + + return pdf diff --git a/src/easydiffraction/core/constants.py b/src/easydiffraction/core/constants.py index 0088dc16..287e9c00 100644 --- a/src/easydiffraction/core/constants.py +++ b/src/easydiffraction/core/constants.py @@ -4,3 +4,4 @@ DEFAULT_RADIATION_PROBE = "neutron" DEFAULT_PEAK_PROFILE_TYPE = "pseudo-voigt" DEFAULT_BACKGROUND_TYPE = "line-segment" +DEFAULT_DIFFRACTION_TYPE = "conventional" # or 'Bragg'? diff --git a/src/easydiffraction/experiments/components/experiment_type.py b/src/easydiffraction/experiments/components/experiment_type.py index 90674fd8..0a256902 100644 --- a/src/easydiffraction/experiments/components/experiment_type.py +++ b/src/easydiffraction/experiments/components/experiment_type.py @@ -8,7 +8,8 @@ class ExperimentType(Component): def __init__(self, sample_form: str, beam_mode: str, - radiation_probe: str): + radiation_probe: str, + diffraction_type: str = None): super().__init__() self.sample_form: Descriptor = Descriptor( @@ -29,6 +30,12 @@ def __init__(self, cif_name="radiation_probe", description="Specifies whether the measurement uses neutrons or X-rays" ) + self.diffraction_type: Descriptor = Descriptor( + value=diffraction_type, + name="diffraction_type", + cif_name="diffraction_type", + description="Specifies the type of diffraction experiment performed: standard (for Bragg) or total (for PDF)" + ) self._locked = True # Lock further attribute additions diff --git a/src/easydiffraction/experiments/components/instrument.py b/src/easydiffraction/experiments/components/instrument.py index 42bb770e..b3868a62 100644 --- a/src/easydiffraction/experiments/components/instrument.py +++ b/src/easydiffraction/experiments/components/instrument.py @@ -2,8 +2,8 @@ Parameter, Component ) -from easydiffraction.core.constants import DEFAULT_BEAM_MODE - +from easydiffraction.core.constants import (DEFAULT_BEAM_MODE, + DEFAULT_DIFFRACTION_TYPE) class InstrumentBase(Component): @property @@ -40,7 +40,7 @@ def __init__(self, description="Instrument misalignment offset" ) - self._locked = True # Lock further attribute additions + #self._locked = True # Lock further attribute additions class TimeOfFlightInstrument(InstrumentBase): @@ -88,25 +88,96 @@ def __init__(self, description="TOF reciprocal velocity correction" ) + #self._locked = True # Lock further attribute additions + +class PDFInstrumentMixin(): + def _add_instrument_parameters(self): + self.qmax: Parameter = Parameter( + value=0.0, + name="qmax", + cif_name="pdf_qmax", + units="", + description="Q-value cutoff for PDF calculation" + ) + self.qdamp = Parameter( + value=0.0, + name="qdamp", + cif_name="pdf_qdamp", + units="", + description="Instrumental Q-resolution factor" + ) + self.delta1: Parameter = Parameter( + value=0.0, + name="delta1", + cif_name="pdf_delta1", + units="", + description="1/R peak sharpening factor" + ) + self.delta2: Parameter = Parameter( + value=0.0, + name="delta2", + cif_name="pdf_delta2", + units="", + description="(1/R^2) sharpening factor" + ) + self.qbroad: Parameter = Parameter( + value=0.0, + name="qbroad", + cif_name="pdf_qbroad", + units="", + description="Quadratic peak broadening factor" + ) + self.spdiameter: Parameter = Parameter( + value=0.0, + name="spdiameter", + cif_name="pdf_spdiameter", + units="", + description="Diameter value for the spherical particle PDF correction" + ) + +class PDFCWInstrument(ConstantWavelengthInstrument, PDFInstrumentMixin): + _description = "Pair-Distribution Function (PDF) instrument with constant wavelength" + def __init__(self): + super().__init__() + self._add_instrument_parameters() self._locked = True # Lock further attribute additions +class PDFTOFInstrument(TimeOfFlightInstrument, PDFInstrumentMixin): + _description = "Pair-Distribution Function (PDF) instrument with time-of-flight" + def __init__(self): + super().__init__() + self._add_instrument_parameters() + self._locked = True # Lock further attribute additions class InstrumentFactory: _supported = { - "constant wavelength": ConstantWavelengthInstrument, - "time-of-flight": TimeOfFlightInstrument + "constant wavelength": { + "conventional": ConstantWavelengthInstrument, + "total" : PDFCWInstrument, + }, + "time-of-flight": { + "conventional": TimeOfFlightInstrument, + "total" : PDFTOFInstrument, + } } @classmethod - def create(cls, beam_mode=DEFAULT_BEAM_MODE): + def create(cls, + beam_mode=DEFAULT_BEAM_MODE, + diffraction_type=DEFAULT_DIFFRACTION_TYPE): if beam_mode not in cls._supported: supported = list(cls._supported.keys()) - raise ValueError( f"Unsupported beam mode: '{beam_mode}'.\n " f"Supported beam modes are: {supported}" ) + if diffraction_type not in cls._supported[beam_mode]: + supported = list(cls._supported[beam_mode].keys()) + raise ValueError( + f"Unsupported diffraction type: '{diffraction_type}'.\n " + f"Supported diffraction types for {beam_mode} are: {supported}" + ) - instrument_class = cls._supported[beam_mode] + instrument_class = cls._supported[beam_mode][diffraction_type] instance = instrument_class() return instance \ No newline at end of file diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index d6ea2299..b9916f57 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -21,7 +21,8 @@ DEFAULT_BEAM_MODE, DEFAULT_RADIATION_PROBE, DEFAULT_PEAK_PROFILE_TYPE, - DEFAULT_BACKGROUND_TYPE + DEFAULT_BACKGROUND_TYPE, + DEFAULT_DIFFRACTION_TYPE ) @@ -33,7 +34,8 @@ def __init__(self, type: ExperimentType): self.name = name self.type = type - self.instrument = InstrumentFactory.create(beam_mode=self.type.beam_mode.value) + self.instrument = InstrumentFactory.create(beam_mode=self.type.beam_mode.value, + diffraction_type=self.type.diffraction_type.value) self.datastore = DatastoreFactory.create(sample_form=self.type.sample_form.value, experiment=self) @@ -281,25 +283,137 @@ def __init__(self, def show_meas_chart(self): print('Showing measured data chart is not implemented yet.') +class PDFExperiment(BaseExperiment): + """PDF experiment class with specific attributes.""" + + def __init__(self, + name: str, + type: ExperimentType): + super().__init__(name=name, + type=type) + + self._background_type = DEFAULT_BACKGROUND_TYPE + self.linked_phases = LinkedPhases() + self.background = BackgroundFactory.create() + + def _load_ascii_data_to_experiment(self, data_path): + """ + Loads x, y, sy values from an ASCII data file into the experiment. + + The file must be structured as: + x y sy + """ + try: + from diffpy.utils.parsers.loaddata import loadData + except ImportError: + raise ImportError("diffpy module not found.") + try: + data = loadData(data_path) + except Exception as e: + raise IOError(f"Failed to read data from {data_path}: {e}") + + if data.shape[1] < 2: + raise ValueError("Data file must have at least two columns: x and y.") + + if data.shape[1] < 3: + print("Warning: No uncertainty (sy) column provided. Defaulting to sqrt(y).") + + # Extract x, y, and sy data + x = data[:, 0] + y = data[:, 1] + sy = data[:, 3] if data.shape[1] > 2 else np.sqrt(y) + + # Attach the data to the experiment's datastore + self.datastore.pattern.x = x + self.datastore.pattern.meas = y + self.datastore.pattern.meas_su = sy + + print(paragraph("Data loaded successfully")) + print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}") + + def show_meas_chart(self, x_min=None, x_max=None): + pattern = self.datastore.pattern + + if pattern.meas is None or pattern.x is None: + print(f"No measured data available for experiment {self.name}") + return + + plotter = ChartPlotter() + plotter.plot( + y_values_list=[pattern.meas], + x_values=pattern.x, + x_min=x_min, + x_max=x_max, + title=paragraph(f"Measured data for experiment 🔬 '{self.name}'"), + labels=['meas'] + ) + + @property + def background_type(self): + return self._background_type + + @background_type.setter + def background_type(self, new_type): + if new_type not in BackgroundFactory._supported: + supported_types = list(BackgroundFactory._supported.keys()) + print(warning(f"Unknown background type '{new_type}'")) + print(f'Supported background types: {supported_types}') + print(f"For more information, use 'show_supported_background_types()'") + return + self.background = BackgroundFactory.create(new_type) + self._background_type = new_type + print(paragraph(f"Background type for experiment '{self.name}' changed to")) + print(new_type) + + def show_supported_background_types(self): + header = ["Background type", "Description"] + table_data = [] + + for name, config in BackgroundFactory._supported.items(): + description = getattr(config, '_description', 'No description provided.') + table_data.append([name, description]) + + print(paragraph("Supported background types")) + print(tabulate.tabulate( + table_data, + headers=header, + tablefmt="fancy_outline", + numalign="left", + stralign="left", + showindex=False + )) + + def show_current_background_type(self): + print(paragraph("Current background type")) + print(self.background_type) class ExperimentFactory: """Creates Experiment instances with only relevant attributes.""" + _supported = { - "powder": PowderExperiment, - "single crystal": SingleCrystalExperiment + "powder": { + "conventional": PowderExperiment, + "total": PDFExperiment, + }, + "single crystal": { + "conventional": SingleCrystalExperiment, + "total": PDFExperiment,} } - @classmethod def create(cls, name: str, sample_form: DEFAULT_SAMPLE_FORM, beam_mode: DEFAULT_BEAM_MODE, - radiation_probe: DEFAULT_RADIATION_PROBE) -> BaseExperiment: + radiation_probe: DEFAULT_RADIATION_PROBE, + diffraction_type: DEFAULT_DIFFRACTION_TYPE, + ) -> BaseExperiment: # TODO: Add checks for expt_type and expt_class expt_type = ExperimentType(sample_form=sample_form, beam_mode=beam_mode, - radiation_probe=radiation_probe) - expt_class = cls._supported[sample_form] + radiation_probe=radiation_probe, + diffraction_type=diffraction_type) + + expt_class = cls._supported[sample_form][diffraction_type] instance = expt_class(name=name, type=expt_type) return instance @@ -312,12 +426,14 @@ def Experiment(name: str, sample_form: str = DEFAULT_SAMPLE_FORM, beam_mode: str = DEFAULT_BEAM_MODE, radiation_probe: str = DEFAULT_RADIATION_PROBE, + diffraction_type: str = DEFAULT_DIFFRACTION_TYPE, data_path: str = None): experiment = ExperimentFactory.create( name=name, sample_form=sample_form, beam_mode=beam_mode, - radiation_probe=radiation_probe + radiation_probe=radiation_probe, + diffraction_type=diffraction_type ) experiment._load_ascii_data_to_experiment(data_path) return experiment diff --git a/src/easydiffraction/experiments/experiments.py b/src/easydiffraction/experiments/experiments.py index 54727a96..8d97d0c6 100644 --- a/src/easydiffraction/experiments/experiments.py +++ b/src/easydiffraction/experiments/experiments.py @@ -24,6 +24,7 @@ def add( sample_form=None, beam_mode=None, radiation_probe=None, + diffraction_type=None, cif_path=None, cif_str=None, data_path=None @@ -31,6 +32,8 @@ def add( """ Add a new experiment to the collection. """ + if diffraction_type is None: + diffraction_type = "conventional" if experiment: self._add_prebuilt_experiment(experiment) elif cif_path: @@ -43,6 +46,7 @@ def add( sample_form=sample_form, beam_mode=beam_mode, radiation_probe=radiation_probe, + diffraction_type=diffraction_type, data_path=data_path ) else: @@ -66,6 +70,7 @@ def _add_from_data_path(self, sample_form, beam_mode, radiation_probe, + diffraction_type, data_path): """ Load an experiment from raw data ASCII file. @@ -77,7 +82,8 @@ def _add_from_data_path(self, name=name, sample_form=sample_form, beam_mode=beam_mode, - radiation_probe=radiation_probe + radiation_probe=radiation_probe, + diffraction_type=diffraction_type ) experiment._load_ascii_data_to_experiment(data_path) self._experiments[experiment.name] = experiment From 0007dee492e6f0affde217ef63e4ba8fa9f079e6 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Sat, 12 Apr 2025 15:46:34 +0200 Subject: [PATCH 02/45] added test and files --- examples/data/Ni-xray.gr | 2134 ++++++++++++++++++++++++++++++++++++++ examples/pdf.py | 126 +++ 2 files changed, 2260 insertions(+) create mode 100644 examples/data/Ni-xray.gr create mode 100644 examples/pdf.py diff --git a/examples/data/Ni-xray.gr b/examples/data/Ni-xray.gr new file mode 100644 index 00000000..14193844 --- /dev/null +++ b/examples/data/Ni-xray.gr @@ -0,0 +1,2134 @@ +History written: Wed Jul 01 00:37:52 2025 +Produced by user +####### Get_XPDF ####### + +##### General_Setting +title=Ni at 300K with MAR345 Image Plate at 6-ID-DAPS Synchrotron +workingdirectory=/home/ +sourcedir=/home/local/pdfgetx2/ +logfile=.pdfgetx2.log +quiet=0 debug=0 autosave_isa=1 savefilenamebase=Ni_2-8.chi +iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr + +##### DataFileFormat +datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) +num_skiplines=4 comment_id=# delimiter= +### SPEC Format scan_id=#S scan_delimiter= +columnname_id=#L columnname_delimiter= +data_id= data_delimiter= +### CHI Format +### nxm column Format +### End of file format + +##### Data&Background +samfile=Ni_2-8.chi.new num_sams=1 +sambkgfile= num_sambkgs=1 +confile= num_cons=1 +conbkgfile= num_conbkgs=1 +det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg + 0 1 0 1 3 0.00000 35.0000 0.00000 1.00000 0.00000 0.998691 0.00000 1.00000 0.00000 1.00000 + +##### Experiment_Setup +title=Ni at 300K with MAR345 Image Plate at 6-ID-DAPS Synchrotron +user=me +facility=In house +temperature=300.000 containermut=0.0200000 filtermut=0.0200000 +## X-Ray radiationtype=3 + (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) +lambda=0.126514 energy=98.0010 polartype=2 polardegree=0.960000 +## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) +position=0 (0:Primary beam, 1:Diffracted beam) +dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 + +##### Sample_Setup information num_atoms=1 +#L symbol valence fractions z user_f1 user_f2 user_macoef + Ni 0.00 1.000000 28 0.000000 0.000000 0.000000 +geometry=2 mut=0.10590000 numberdensity=0.109910 +thickness=0.00000 packingFraction=0.00000 theory_mut=0.00000 + +##### GetIQ_Setup +xformat=1 +smoothcorr_isa=0 selfnormalize_isa=0 +#L par_name sample sample_bkg container container_bkg +smooth_degree 2 2 2 2 +smooth_width 6 6 6 6 +selfnormalize 0 0 0 0 +filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 +confiltercorr_isa=0 conbkgfiltercorr_isa=0 +scatveffcorr_isa=0 samconveffcorr_isa=1 sambkgveffcorr_isa=1 +conbkgveffcorr_isa=1 +nonegative_isa=1 negativevalue=-1.00000 + +##### Calibration_Data +## Detection efficiency energy dependence detedepxaxis=0 +detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 +detedep_quadra=0.00000 detedep_spline=0.00000 detedep_file= +## Detector transmission energy dependence dettcoefxaxis=0 +dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 +dettcoef_quadra=0.00000 dettcoef_spline=0.00000 dettcoef_file= + +##### IQ_Simulation +### Elastic used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.00000 mul_user=1.00000 +### Compton used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.00000 mul_user=1.00000 +### Fluores used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.00000 mul_user=1.00000 + +##### Correction_Setup corrmethod=0 +oblincident_isa=1 dettranscoef=0.999900 samfluore_isa=1 +samfluoretype=0 samfluorescale=0.030000000 +multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 +highqscale_isa=1 highqratio=0.600000 scaleconst=122.37800 +scaleconst_theory=122.37800 +comptonscat_isa=1 rulandwin_isa=1 rulandintewidth=0.01000000 +comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 +detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) +detefficiency_a=-0.010944165 detefficiency_b=0.21833235 +lauediffuse_isa=1 +weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) +weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 +editsq_isa=0 editsqtype=0 add_sq=0.00000 mul_sq=1.00000 +editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 +smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 +interpolateqmin_isa=0 qmininterpolationtype=0 +dampfq_isa=0 dampfqtype=0 dampfqwidth=40.0000 + +##### SqGr_Optimization Setup +ftmethod=0 +## S(q) qmin=1.000000 qmax=40.000000 qgrid=0.000000 +## G(r) rmin=0.000000 rmax=20.000000 rgrid=0.010000 +## SqOptimization sqoptfunction=1 +optqmin=20.0000 optqmax=40.0000 optqgrid=0.00000 +optrmin=0.00000 optrmax=2.20000 optrgrid=0.01000000 +maxiter=20 relstep=0.00000 weighttype=0 weightfunc=0 +fitbkgmult_isa=0 fitsampmut_isa=0 fitpolariz_isa=0 +fitoblique_isa=0 fitfluores_isa=0 +fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 +fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 +fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 +fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 + +##### Save&Plot Settings +datatype=GrData iqcorrtype=IntCorr iqsimutype=SimuIq +sqcorrtype=OblinCorr sqtofqtype=FqData +gropttype=OptFq miscdatatype=AtomASF +##### start data +#F Ni_2-8.chi.gr +#D Tue Feb 8 11:46:14 2005 +#C +#S 1 G(r) +#D +#L r G(r) d_r d_Gr + 1.000000e-02 -7.734561e-02 -1.381170e-02 3.134926e-02 + 2.000000e-02 -1.596764e-01 -2.762339e-02 6.045792e-02 + 3.000000e-02 -2.516875e-01 -4.143509e-02 8.526468e-02 + 4.000000e-02 -3.575096e-01 -5.524679e-02 1.040541e-01 + 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8.811625e-01 -2.745765e+01 8.678293e-02 + 1.989000e+01 5.471485e-01 -2.747147e+01 8.667148e-02 + 1.990000e+01 1.786013e-01 -2.748528e+01 8.663257e-02 + 1.991000e+01 -2.144701e-01 -2.749909e+01 8.667962e-02 + 1.992000e+01 -6.217781e-01 -2.751290e+01 8.679592e-02 + 1.993000e+01 -1.033127e+00 -2.752671e+01 8.694062e-02 + 1.994000e+01 -1.438757e+00 -2.754052e+01 8.706314e-02 + 1.995000e+01 -1.829651e+00 -2.755434e+01 8.712079e-02 + 1.996000e+01 -2.197791e+00 -2.756815e+01 8.709333e-02 + 1.997000e+01 -2.536358e+00 -2.758196e+01 8.698987e-02 + 1.998000e+01 -2.839868e+00 -2.759577e+01 8.684575e-02 + 1.999000e+01 -3.104253e+00 -2.760958e+01 8.671056e-02 + 2.000000e+01 -3.326870e+00 -2.762339e+01 8.663104e-02 diff --git a/examples/pdf.py b/examples/pdf.py new file mode 100644 index 00000000..abbe188a --- /dev/null +++ b/examples/pdf.py @@ -0,0 +1,126 @@ +# for plotting +from bokeh.io import show +from bokeh.plotting import figure + +import easydiffraction as ed + +project = ed.Project(name="PDF_refinement") + +# Define project info +project.info.title = "PDF refinement of Ni from total neutron diffraction" +project.info.description = """This project demonstrates simple refinement of neutron diffraction data, +measured using constant wavelength instruments. +The objective is to accurately fit the pair-distribution function of Ni.""" + +# Add a sample model with default parameters +project.sample_models.add(name="Ni") + +project.sample_models["Ni"].space_group.name_h_m.value = "F m -3 m" + +project.sample_models["Ni"].cell.length_a.value = 3.52 +project.sample_models["Ni"].cell.length_b.value = 3.52 +project.sample_models["Ni"].cell.length_c.value = 3.52 +project.sample_models["Ni"].cell.angle_alpha.value = 90.0 +project.sample_models["Ni"].cell.angle_beta.value = 90.0 +project.sample_models["Ni"].cell.angle_gamma.value = 90.0 + +project.sample_models["Ni"].atom_sites.add(label='Ni', + type_symbol='Ni', + fract_x=0., + fract_y=0., + fract_z=0., + b_iso=0.005445) + + +project.experiments.add(name="ni_pdf", + sample_form="powder", + beam_mode="constant wavelength", + radiation_probe="xray", + diffraction_type="total", + data_path=r"C:\Users\piotr\projects\easy\diffraction-lib\examples\data\Ni-xray.gr") + +x_min = project.experiments["ni_pdf"].datastore.pattern.x[0] +x_max = project.experiments["ni_pdf"].datastore.pattern.x[-1] + +project.experiments['ni_pdf'].linked_phases.add(id='Ni', scale=0.77) + +# Update instrument parameters +project.experiments["ni_pdf"].instrument.qmax.value = 20 +project.experiments["ni_pdf"].instrument.qdamp.value = 0.073 +project.experiments["ni_pdf"].instrument.delta1.value = -26.0 +project.experiments["ni_pdf"].instrument.delta2.value = 60.36 +project.experiments["ni_pdf"].instrument.qbroad.value = 0.078 +project.experiments["ni_pdf"].instrument.setup_wavelength.value = 0.126514 +# let's limit the range of qbroad to 0.0-0.5 +project.experiments["ni_pdf"].instrument.qbroad.min = 0.0 +project.experiments["ni_pdf"].instrument.qbroad.max = 0.5 +project.experiments["ni_pdf"].instrument.spdiameter.value = 0.0 + +project.experiments['ni_pdf'].background.add(x=0.0, y=0.) +project.experiments['ni_pdf'].background.add(x=20.0, y=0.0) + +project.analysis.current_calculator = 'pdffit' + +pattern = project.analysis.calculate_pattern('ni_pdf') + + +# obtain data from PdfFit calculator object +x_data = project.experiments["ni_pdf"].datastore.pattern.x +Gobs = project.experiments["ni_pdf"].datastore.pattern.meas +Gfit = project.experiments["ni_pdf"].datastore.pattern.calc + +Gdiff = Gobs - Gfit +Gdiff_baseline = -10 + +Gdiff_show = Gdiff + Gdiff_baseline + +fig = figure() +fig.xaxis.axis_label = 'r (Å)' +fig.yaxis.axis_label = r"$$G (Å^{-2})\$$" +fig.title.text = 'Fit of nickel to x-ray experimental PDF' + +fig.scatter(x_data, Gobs, legend_label='G(r) Data', fill_alpha=0., line_color='steelblue', marker='circle') +fig.line(x_data, Gfit, legend_label='G(r) Fit', color='orangered', line_width=2) +fig.line(x_data, Gdiff_show, legend_label='G(r) Diff', color='grey', line_width=2) +show(fig) + + +print(ed.section('Show all parameters')) +project.analysis.show_all_params() + +print(ed.section('Show all fittable parameters')) +project.analysis.show_fittable_params() + +print(ed.section('Select specific parameters for refinement')) +project.sample_models["Ni"].cell.length_a.free = True + +project.experiments["ni_pdf"].linked_phases['Ni'].scale.free = True + +project.experiments["ni_pdf"].instrument.qdamp.free = True +project.experiments["ni_pdf"].instrument.delta1.free = True +project.experiments["ni_pdf"].instrument.delta2.free = True +project.experiments["ni_pdf"].instrument.qbroad.free = True + +project.analysis.show_free_params() + +print(ed.section('Start fitting')) +project.analysis.fit() + +Gfit = project.experiments["ni_pdf"].datastore.pattern.calc +Gdiff = Gobs - Gfit +Gdiff_baseline = -10 + +Gdiff_show = Gdiff + Gdiff_baseline + +fig = figure() +fig.xaxis.axis_label = 'r (Å)' +fig.yaxis.axis_label = r"$$G (Å^{-2})\$$" +fig.title.text = 'Fit of nickel to x-ray experimental PDF' + +fig.scatter(x_data, Gobs, legend_label='G(r) Data', fill_alpha=0., line_color='steelblue', marker='circle') +fig.line(x_data, Gfit, legend_label='G(r) Fit', color='orangered', line_width=2) +fig.line(x_data, Gdiff_show, legend_label='G(r) Diff', color='grey', line_width=2) +show(fig) + +# # Show analysis as CIF +project.analysis.show_as_cif() From a59c0ee8dc5b6087ecb06ea9762341931db2f202 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Sat, 12 Apr 2025 19:49:59 +0200 Subject: [PATCH 03/45] fix variable name --- src/easydiffraction/analysis/calculators/calculator_pdffit.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/easydiffraction/analysis/calculators/calculator_pdffit.py b/src/easydiffraction/analysis/calculators/calculator_pdffit.py index cc502bda..5a8b3e2a 100644 --- a/src/easydiffraction/analysis/calculators/calculator_pdffit.py +++ b/src/easydiffraction/analysis/calculators/calculator_pdffit.py @@ -15,7 +15,7 @@ redirect_stdout(open(os.path.devnull, 'w')) except ImportError: print(warning('"pdffit" module not found. This calculator will not work.')) - pdffit = None + pdf_calc = None class PdffitCalculator(CalculatorBase): """ From 2c417dcf639496a526d2fe4279f0ce450f698142 Mon Sep 17 00:00:00 2001 From: rozyczko Date: Mon, 14 Apr 2025 10:54:15 +0200 Subject: [PATCH 04/45] added bokeh to enable PDF charts fixed path to example gr file --- examples/pdf.py | 2 +- requirements.txt | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/examples/pdf.py b/examples/pdf.py index abbe188a..96fe4a14 100644 --- a/examples/pdf.py +++ b/examples/pdf.py @@ -37,7 +37,7 @@ beam_mode="constant wavelength", radiation_probe="xray", diffraction_type="total", - data_path=r"C:\Users\piotr\projects\easy\diffraction-lib\examples\data\Ni-xray.gr") + data_path=r"examples\data\Ni-xray.gr") x_min = project.experiments["ni_pdf"].datastore.pattern.x[0] x_max = project.experiments["ni_pdf"].datastore.pattern.x[-1] diff --git a/requirements.txt b/requirements.txt index 5c1699b9..4b10d264 100644 --- a/requirements.txt +++ b/requirements.txt @@ -13,3 +13,4 @@ varname asteval pytest pytest-xdist +bokeh From 040bf2c9de056de3142ce4f1118d3b02ec6ba30d Mon Sep 17 00:00:00 2001 From: rozyczko Date: Mon, 14 Apr 2025 15:20:56 +0200 Subject: [PATCH 05/45] add diffpy deps --- README.md | 11 +++++++++++ requirements.txt | 1 + 2 files changed, 12 insertions(+) diff --git a/README.md b/README.md index c0da806d..dbbef11b 100644 --- a/README.md +++ b/README.md @@ -33,6 +33,17 @@ Development playground for the new EasyDiffraction API. python -c "from pycrysfml import cfml_py_utilities" ``` +- Install pdffit2: + **Please note that python 3.13 is not yet supported!** + ```bash + # Install from the local pypi server + pip install diffpy.pdffit2==0.0.2 --extra-index-url https://easyscience.github.io/pypi + + # Try to import the module + python -c "import diffpy.pdffit2" + ``` + + ## Testing - Functional tests: diff --git a/requirements.txt b/requirements.txt index 4b10d264..5a40edf5 100644 --- a/requirements.txt +++ b/requirements.txt @@ -14,3 +14,4 @@ asteval pytest pytest-xdist bokeh +diffpy.utils From 3159461487e1ed06f35d6d8151595de3c5f6b5a2 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 15 Apr 2025 08:53:15 +0200 Subject: [PATCH 06/45] renamed the example file added a way to set additional attributes on a Component. Modified the PDF instrument param class accordingly --- examples/{pdf.py => single-pdf-fit_usage.py} | 1 + src/easydiffraction/core/objects.py | 9 +++++++ .../experiments/components/instrument.py | 24 ++++++++++++------- 3 files changed, 26 insertions(+), 8 deletions(-) rename examples/{pdf.py => single-pdf-fit_usage.py} (99%) diff --git a/examples/pdf.py b/examples/single-pdf-fit_usage.py similarity index 99% rename from examples/pdf.py rename to examples/single-pdf-fit_usage.py index 96fe4a14..7aa47adb 100644 --- a/examples/pdf.py +++ b/examples/single-pdf-fit_usage.py @@ -84,6 +84,7 @@ fig.line(x_data, Gdiff_show, legend_label='G(r) Diff', color='grey', line_width=2) show(fig) +exit() print(ed.section('Show all parameters')) project.analysis.show_all_params() diff --git a/src/easydiffraction/core/objects.py b/src/easydiffraction/core/objects.py index 5dbbc915..0c12d7cb 100644 --- a/src/easydiffraction/core/objects.py +++ b/src/easydiffraction/core/objects.py @@ -187,6 +187,15 @@ def __setattr__(self, name, value): if isinstance(attr, (Descriptor, Parameter)): attr.value = value + def add_attribute(self, name, value): + """ + Add a new attribute to the object, avoiding the _locked check. + This method is used to add attributes dynamically. + """ + if isinstance(value, (Descriptor, Parameter)): + self._ordered_attrs.append(name) + + super().__setattr__(name, value) def parameters(self): attr_objs = [] for attr_name in dir(self): diff --git a/src/easydiffraction/experiments/components/instrument.py b/src/easydiffraction/experiments/components/instrument.py index b3868a62..8951b03a 100644 --- a/src/easydiffraction/experiments/components/instrument.py +++ b/src/easydiffraction/experiments/components/instrument.py @@ -40,7 +40,7 @@ def __init__(self, description="Instrument misalignment offset" ) - #self._locked = True # Lock further attribute additions + self._locked = True # Lock further attribute additions class TimeOfFlightInstrument(InstrumentBase): @@ -88,52 +88,60 @@ def __init__(self, description="TOF reciprocal velocity correction" ) - #self._locked = True # Lock further attribute additions + self._locked = True # Lock further attribute additions class PDFInstrumentMixin(): def _add_instrument_parameters(self): - self.qmax: Parameter = Parameter( + qmax = Parameter( value=0.0, name="qmax", cif_name="pdf_qmax", units="", description="Q-value cutoff for PDF calculation" ) - self.qdamp = Parameter( + self.add_attribute("qmax", qmax) + + qdamp = Parameter( value=0.0, name="qdamp", cif_name="pdf_qdamp", units="", description="Instrumental Q-resolution factor" ) - self.delta1: Parameter = Parameter( + self.add_attribute("qdamp", qdamp) + delta1 = Parameter( value=0.0, name="delta1", cif_name="pdf_delta1", units="", description="1/R peak sharpening factor" ) - self.delta2: Parameter = Parameter( + self.add_attribute("delta1", delta1) + delta2 = Parameter( value=0.0, name="delta2", cif_name="pdf_delta2", units="", description="(1/R^2) sharpening factor" ) - self.qbroad: Parameter = Parameter( + self.add_attribute("delta2", delta2) + + qbroad = Parameter( value=0.0, name="qbroad", cif_name="pdf_qbroad", units="", description="Quadratic peak broadening factor" ) - self.spdiameter: Parameter = Parameter( + self.add_attribute("qbroad", qbroad) + spdiameter = Parameter( value=0.0, name="spdiameter", cif_name="pdf_spdiameter", units="", description="Diameter value for the spherical particle PDF correction" ) + self.add_attribute("spdiameter", spdiameter) class PDFCWInstrument(ConstantWavelengthInstrument, PDFInstrumentMixin): _description = "Pair-Distribution Function (PDF) instrument with constant wavelength" From 9457a19d1273ee4653902816aab4d7a1b218595b Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 15 Apr 2025 20:39:21 +0200 Subject: [PATCH 07/45] pdffit2 is now available in binary distros on pypi! re-enable fitting in the pdf example --- README.md | 11 ----------- examples/single-pdf-fit_usage.py | 2 -- requirements.txt | 1 + 3 files changed, 1 insertion(+), 13 deletions(-) diff --git a/README.md b/README.md index dbbef11b..c0da806d 100644 --- a/README.md +++ b/README.md @@ -33,17 +33,6 @@ Development playground for the new EasyDiffraction API. python -c "from pycrysfml import cfml_py_utilities" ``` -- Install pdffit2: - **Please note that python 3.13 is not yet supported!** - ```bash - # Install from the local pypi server - pip install diffpy.pdffit2==0.0.2 --extra-index-url https://easyscience.github.io/pypi - - # Try to import the module - python -c "import diffpy.pdffit2" - ``` - - ## Testing - Functional tests: diff --git a/examples/single-pdf-fit_usage.py b/examples/single-pdf-fit_usage.py index 7aa47adb..01a1e6cf 100644 --- a/examples/single-pdf-fit_usage.py +++ b/examples/single-pdf-fit_usage.py @@ -84,8 +84,6 @@ fig.line(x_data, Gdiff_show, legend_label='G(r) Diff', color='grey', line_width=2) show(fig) -exit() - print(ed.section('Show all parameters')) project.analysis.show_all_params() diff --git a/requirements.txt b/requirements.txt index 5a40edf5..62c88cec 100644 --- a/requirements.txt +++ b/requirements.txt @@ -15,3 +15,4 @@ pytest pytest-xdist bokeh diffpy.utils +diffpy.pdffit2 From 0af13b50340f5994622ad2956bbb5b0b827abaab Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 23 Apr 2025 12:15:39 +0200 Subject: [PATCH 08/45] Moves plotting functionality into a dedicated module --- requirements.txt | 25 +- src/easydiffraction/analysis/analysis.py | 54 ---- src/easydiffraction/experiments/experiment.py | 44 +-- src/easydiffraction/plotting/__init__.py | 0 .../plotting/plotters/__init__.py | 0 .../plotting/plotters/plotter_ascii.py | 48 +++ .../plotting/plotters/plotter_base.py | 34 +++ .../plotting/plotters/plotter_plotly.py | 83 ++++++ src/easydiffraction/plotting/plotting.py | 281 ++++++++++++++++++ src/easydiffraction/project.py | 47 ++- src/easydiffraction/utils/chart_plotter.py | 79 ----- 11 files changed, 509 insertions(+), 186 deletions(-) create mode 100644 src/easydiffraction/plotting/__init__.py create mode 100644 src/easydiffraction/plotting/plotters/__init__.py create mode 100644 src/easydiffraction/plotting/plotters/plotter_ascii.py create mode 100644 src/easydiffraction/plotting/plotters/plotter_base.py create mode 100644 src/easydiffraction/plotting/plotters/plotter_plotly.py create mode 100644 src/easydiffraction/plotting/plotting.py delete mode 100644 src/easydiffraction/utils/chart_plotter.py diff --git a/requirements.txt b/requirements.txt index 62c88cec..80478716 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,18 +1,25 @@ +colorama +tabulate +varname +pandas + +asciichartpy +plotly + scipy + lmfit bumps dfo-ls -cryspy + gemmi sympy -pandas -tabulate -asciichartpy -colorama -varname + +cryspy +diffpy.utils +diffpy.pdffit2 + asteval + pytest pytest-xdist -bokeh -diffpy.utils -diffpy.pdffit2 diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index 3cd0c05b..704f74fb 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -5,10 +5,6 @@ paragraph, warning ) -from easydiffraction.utils.chart_plotter import ( - ChartPlotter, - DEFAULT_HEIGHT -) from easydiffraction.experiments.experiments import Experiments from easydiffraction.core.objects import ( Descriptor, @@ -337,56 +333,6 @@ def apply_constraints(self): self.constraints_handler.set_expressions(self.constraints) self.constraints_handler.apply(parameters=fittable_params) - def show_calc_chart(self, expt_name, x_min=None, x_max=None): - self.calculate_pattern(expt_name) - - experiment = self.project.experiments[expt_name] - pattern = experiment.datastore.pattern - - plotter = ChartPlotter() - plotter.plot( - y_values_list=[pattern.calc], - x_values=pattern.x, - x_min=x_min, - x_max=x_max, - title=paragraph(f"Calculated data for experiment 🔬 '{expt_name}'"), - labels=['calc'] - ) - - def show_meas_vs_calc_chart(self, - expt_name, - x_min=None, - x_max=None, - show_residual=False, - chart_height=DEFAULT_HEIGHT): - experiment = self.project.experiments[expt_name] - - self.calculate_pattern(expt_name) - - pattern = experiment.datastore.pattern - - if pattern.meas is None or pattern.calc is None or pattern.x is None: - print(f"No data available for {expt_name}. Cannot display chart.") - return - - series = [pattern.meas, pattern.calc] - labels = ['meas', 'calc'] - - if show_residual: - residual = pattern.meas - pattern.calc - series.append(residual) - labels.append('residual') - - plotter = ChartPlotter(height=chart_height) - plotter.plot( - y_values_list=series, - x_values=pattern.x, - x_min=x_min, - x_max=x_max, - title=paragraph(f"Measured vs Calculated data for experiment 🔬 '{expt_name}'"), - labels=labels - ) - def fit(self): sample_models = self.project.sample_models if not sample_models: diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index b9916f57..908879c2 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -1,7 +1,7 @@ import numpy as np import tabulate -from abc import ABC, abstractmethod +from abc import abstractmethod from easydiffraction.experiments.components.experiment_type import ExperimentType from easydiffraction.experiments.components.instrument import InstrumentFactory @@ -12,10 +12,8 @@ from easydiffraction.experiments.collections.datastore import DatastoreFactory from easydiffraction.utils.formatting import paragraph, warning -from easydiffraction.utils.chart_plotter import ChartPlotter from easydiffraction.core.objects import Datablock - from easydiffraction.core.constants import ( DEFAULT_SAMPLE_FORM, DEFAULT_BEAM_MODE, @@ -122,12 +120,6 @@ def show_as_cif(self): def _load_ascii_data_to_experiment(self, data_path): pass - @abstractmethod - def show_meas_chart(self, x_min=None, x_max=None): - """ - Abstract method to display data chart. Should be implemented in specific experiment mixins. - """ - raise NotImplementedError("show_meas_chart() must be implemented in the subclass") class PowderExperiment(BaseExperiment): """Powder experiment class with specific attributes.""" @@ -174,23 +166,6 @@ def _load_ascii_data_to_experiment(self, data_path): print(paragraph("Data loaded successfully")) print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}") - def show_meas_chart(self, x_min=None, x_max=None): - pattern = self.datastore.pattern - - if pattern.meas is None or pattern.x is None: - print(f"No measured data available for experiment {self.name}") - return - - plotter = ChartPlotter() - plotter.plot( - y_values_list=[pattern.meas], - x_values=pattern.x, - x_min=x_min, - x_max=x_max, - title=paragraph(f"Measured data for experiment 🔬 '{self.name}'"), - labels=['meas'] - ) - @property def peak_profile_type(self): return self._peak_profile_type @@ -331,23 +306,6 @@ def _load_ascii_data_to_experiment(self, data_path): print(paragraph("Data loaded successfully")) print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}") - def show_meas_chart(self, x_min=None, x_max=None): - pattern = self.datastore.pattern - - if pattern.meas is None or pattern.x is None: - print(f"No measured data available for experiment {self.name}") - return - - plotter = ChartPlotter() - plotter.plot( - y_values_list=[pattern.meas], - x_values=pattern.x, - x_min=x_min, - x_max=x_max, - title=paragraph(f"Measured data for experiment 🔬 '{self.name}'"), - labels=['meas'] - ) - @property def background_type(self): return self._background_type diff --git a/src/easydiffraction/plotting/__init__.py b/src/easydiffraction/plotting/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/src/easydiffraction/plotting/plotters/__init__.py b/src/easydiffraction/plotting/plotters/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/src/easydiffraction/plotting/plotters/plotter_ascii.py b/src/easydiffraction/plotting/plotters/plotter_ascii.py new file mode 100644 index 00000000..93e69ecf --- /dev/null +++ b/src/easydiffraction/plotting/plotters/plotter_ascii.py @@ -0,0 +1,48 @@ +import asciichartpy + +from easydiffraction.utils.formatting import paragraph +from .plotter_base import ( + PlotterBase, + SERIES_CONFIG, + DEFAULT_HEIGHT, +) + +DEFAULT_COLORS = { + 'meas': asciichartpy.blue, + 'calc': asciichartpy.red, + 'resid': asciichartpy.green +} + + +class AsciiPlotter(PlotterBase): + + def _get_legend_item(self, label): + color_start = DEFAULT_COLORS[label] + color_end = asciichartpy.reset + line = "────" + name = SERIES_CONFIG[label]['name'] + item = f"{color_start}{line}{color_end} {name}" + return item + + def plot(self, + x, + y_series, + labels, + title, + height=None): + + title = paragraph(title) + legend = " | ".join([self._get_legend_item(label) for label in labels]) + + if height is None: + height = DEFAULT_HEIGHT + colors = [DEFAULT_COLORS[label] for label in labels] + config = {'height': height, 'colors': colors} + y_series = [y.tolist() for y in y_series] + + chart = asciichartpy.plot(y_series, config) + + print(f"{title}") + print(f"Displaying data for selected x-range from {x[0]} to {x[-1]} ({len(x)} points)") + print(f"Legend: {legend}") + print(chart) diff --git a/src/easydiffraction/plotting/plotters/plotter_base.py b/src/easydiffraction/plotting/plotters/plotter_base.py new file mode 100644 index 00000000..45148254 --- /dev/null +++ b/src/easydiffraction/plotting/plotters/plotter_base.py @@ -0,0 +1,34 @@ +import numpy as np +from abc import ABC, abstractmethod + +DEFAULT_HEIGHT = 9 +DEFAULT_ENGINE = 'asciichartpy' +DEFAULT_MIN = -np.Inf +DEFAULT_MAX = np.Inf + +SERIES_CONFIG = dict( + calc=dict( + mode='lines', + name='Total calculated (Icalc)' + ), + meas=dict( + mode='markers', + name='Measured (Imeas)' + ), + resid=dict( + mode='lines', + name='Residual (Imeas - Icalc)' + ) +) + + +class PlotterBase(ABC): + + @abstractmethod + def plot(self, + x, + y_series, + labels, + title, + height): + pass diff --git a/src/easydiffraction/plotting/plotters/plotter_plotly.py b/src/easydiffraction/plotting/plotters/plotter_plotly.py new file mode 100644 index 00000000..dbad2c1c --- /dev/null +++ b/src/easydiffraction/plotting/plotters/plotter_plotly.py @@ -0,0 +1,83 @@ +import plotly.graph_objects as go +import plotly.io as pio + +from .plotter_base import ( + PlotterBase, + SERIES_CONFIG +) + +DEFAULT_COLORS = { + 'meas': 'rgb(31, 119, 180)', + 'calc': 'rgb(214, 39, 40)', + 'resid': 'rgb(44, 160, 44)' +} + + +class PlotlyPlotter(PlotterBase): + pio.templates.default = 'plotly_white' + + def _get_trace(self, x, y, label): + mode = SERIES_CONFIG[label]['mode'] + name = SERIES_CONFIG[label]['name'] + color = DEFAULT_COLORS[label] + line = {'color': color} + + trace = go.Scatter( + x=x, + y=y, + line=line, + mode=mode, + name=name, + ) + + return trace + + def plot(self, + x, + y_series, + labels, + title, + height=None): + + data = [] + for idx, y in enumerate(y_series): + label = labels[idx] + trace = self._get_trace(x, y, label) + data.append(trace) + + layout = go.Layout( + margin=dict( + autoexpand=True, + r=30, + t=40, + b=45 + ), + title=dict( + text=title, + ), + legend=dict( + xanchor='right', + x=1.0, + yanchor='top', + y=1.0 + ), + xaxis=dict( + title_text='2θ (degree)', + showline=True, + mirror=True, + zeroline=False + ), + yaxis=dict( + title_text='Intensity (arb. units)', + showline=True, + mirror=True, + zeroline=False, + ), + ) + + fig = go.Figure( + data=data, + layout=layout + ) + + fig.show() diff --git a/src/easydiffraction/plotting/plotting.py b/src/easydiffraction/plotting/plotting.py new file mode 100644 index 00000000..093d874c --- /dev/null +++ b/src/easydiffraction/plotting/plotting.py @@ -0,0 +1,281 @@ +import tabulate + +from easydiffraction.utils.formatting import ( + paragraph, + error +) +from easydiffraction.plotting.plotters.plotter_base import ( + DEFAULT_HEIGHT, + DEFAULT_ENGINE, + DEFAULT_MIN, + DEFAULT_MAX +) +from easydiffraction.plotting.plotters.plotter_ascii import AsciiPlotter +from easydiffraction.plotting.plotters.plotter_plotly import PlotlyPlotter + + +class Plotter(): + + def __init__(self): + # Plotting engine + self._engine = DEFAULT_ENGINE + + # X-axis limits + self._x_min = DEFAULT_MIN + self._x_max = DEFAULT_MAX + + # Chart height + self.height = DEFAULT_HEIGHT + + # Plotter instance + self._plotter = PlotterFactory.create_plotter(self._engine) + + @property + def engine(self): + """Returns the current plotting engine name.""" + return self._engine + + @engine.setter + def engine(self, new_engine): + """Sets the current plotting engine name and updates the plotter instance.""" + new_plotter = PlotterFactory.create_plotter(new_engine) + if new_plotter is None: + return + self._engine = new_engine + self._plotter = new_plotter + print(paragraph("Current plotter changed to")) + print(self._engine) + + @property + def x_min(self): + """Returns the minimum x-axis limit.""" + return self._x_min + + @x_min.setter + def x_min(self, value): + """Sets the minimum x-axis limit.""" + if value is not None: + self._x_min = value + else: + self._x_min = DEFAULT_MIN + + @property + def x_max(self): + """Returns the maximum x-axis limit.""" + return self._x_max + + @x_max.setter + def x_max(self, value): + """Sets the maximum x-axis limit.""" + if value is not None: + self._x_max = value + else: + self._x_max = DEFAULT_MAX + + @property + def height(self): + """Returns the chart height.""" + return self._height + + @height.setter + def height(self, value): + """Sets the chart height.""" + if value is not None: + self._height = value + else: + self._height = DEFAULT_HEIGHT + + def show_config(self): + """ + Displays the current configuration settings. + """ + table_data = [ + ["Plotting engine", self.engine], + ["x-axis limits", f'[{self.x_min}, {self.x_max}]'], + ["Chart height", self.height] + ] + + print(paragraph("Current plotter configuration")) + print(tabulate.tabulate( + table_data, + tablefmt="fancy_outline", + numalign="left", + stralign="left", + showindex=False + )) + + def show_supported_engines(self): + """ + Displays the supported plotting engines. + """ + header = ["Engine", "Description"] + table_data = [] + + for name, config in PlotterFactory._SUPPORTED_ENGINES_DICT.items(): + description = config.get('description', 'No description provided.') + table_data.append([name, description]) + + print(paragraph("Supported plotter engines")) + print(tabulate.tabulate( + table_data, + headers=header, + tablefmt="fancy_outline", + numalign="left", + stralign="left", + showindex=False + )) + + def plot_meas(self, + pattern, + expt_name, + x_min=None, + x_max=None): + if pattern.x is None: + error(f"No data available for experiment {expt_name}") + return + if pattern.meas is None: + error(f"No measured data available for experiment {expt_name}") + return + + x = self._filtered_y_array(y_array=pattern.x, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + y_meas = self._filtered_y_array(y_array=pattern.meas, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + + y_series = [y_meas] + y_labels = ['meas'] + + self._plotter.plot( + x=x, + y_series=y_series, + labels=y_labels, + title=f"Measured data for experiment 🔬 '{expt_name}'", + height=self.height + ) + + def plot_calc(self, + pattern, + expt_name, + x_min=None, + x_max=None): + if pattern.x is None: + error(f"No data available for experiment {expt_name}") + return + if pattern.calc is None: + print(f"No calculated data available for experiment {expt_name}") + return + + x = self._filtered_y_array(y_array=pattern.x, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + y_calc = self._filtered_y_array(y_array=pattern.calc, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + + y_series = [y_calc] + y_labels = ['calc'] + + self._plotter.plot( + x=x, + y_series=y_series, + labels=y_labels, + title=f"Calculated data for experiment 🔬 '{expt_name}'", + height=self.height + ) + + def plot_meas_vs_calc(self, + pattern, + expt_name, + x_min=None, + x_max=None, + show_residual=False): + if pattern.x is None: + error(f"No data available for experiment {expt_name}") + return + if pattern.meas is None: + error(f"No measured data available for experiment {expt_name}") + return + if pattern.calc is None: + print(f"No calculated data available for experiment {expt_name}") + return + + x = self._filtered_y_array(y_array=pattern.x, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + y_meas = self._filtered_y_array(y_array=pattern.meas, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + y_calc = self._filtered_y_array(y_array=pattern.calc, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + + y_series = [y_meas, y_calc] + y_labels = ['meas', 'calc'] + + if show_residual: + y_resid = y_meas - y_calc + y_series.append(y_resid) + y_labels.append('resid') + + self._plotter.plot( + x=x, + y_series=y_series, + labels=y_labels, + title=f"Measured vs Calculated data for experiment 🔬 '{expt_name}'", + height=self.height + ) + + def _filtered_y_array(self, + y_array, + x_array, + x_min, + x_max): + if x_min is None: + x_min = self.x_min + if x_max is None: + x_max = self.x_max + + mask = (x_array >= x_min) & (x_array <= x_max) + filtered_y_array = y_array[mask] + + return filtered_y_array + + +class PlotterFactory: + _SUPPORTED_ENGINES_DICT = { + 'asciichartpy': { + 'description': 'Console ASCII line charts', + 'class': AsciiPlotter + }, + 'plotly': { + 'description': 'Interactive browser-based graphing library', + 'class': PlotlyPlotter + } + } + + @classmethod + def supported_engines(cls): + keys = cls._SUPPORTED_ENGINES_DICT.keys() + engines = list(keys) + return engines + + @classmethod + def create_plotter(cls, engine_name): + config = cls._SUPPORTED_ENGINES_DICT.get(engine_name) + if not config: + supported_engines = cls.supported_engines() + print(error(f"Unsupported plotting engine '{engine_name}'")) + print(f'Supported engines: {supported_engines}') + return None + plotter_class = config['class'] + plotter_obj = plotter_class() + return plotter_obj diff --git a/src/easydiffraction/project.py b/src/easydiffraction/project.py index 85823889..068ff56d 100644 --- a/src/easydiffraction/project.py +++ b/src/easydiffraction/project.py @@ -2,7 +2,9 @@ import datetime import tempfile from textwrap import wrap + from varname import varname +from tabulate import tabulate from easydiffraction.utils.formatting import ( paragraph, @@ -12,6 +14,7 @@ from easydiffraction.experiments.experiments import Experiments from easydiffraction.analysis.analysis import Analysis from easydiffraction.summary import Summary +from easydiffraction.plotting.plotting import Plotter class ProjectInfo: @@ -131,6 +134,7 @@ def __init__(self, name="untitled_project", title="Untitled Project", descriptio self.info.description = description self.sample_models = SampleModels() self.experiments = Experiments() + self.plotter = Plotter() self.analysis = Analysis(self) self.summary = Summary(self) self._saved = False @@ -228,4 +232,45 @@ def set_sample_models(self, sample_models: SampleModels): def set_experiments(self, experiments: Experiments): """Attach a collection of experiments to the project.""" - self.experiments = experiments \ No newline at end of file + self.experiments = experiments + + # ------------------------------------------ + # Plotting + # ------------------------------------------ + + def plot_meas(self, + expt_name, + x_min=None, + x_max=None): + experiment = self.experiments[expt_name] + pattern = experiment.datastore.pattern + self.plotter.plot_meas(pattern, + expt_name, + x_min=x_min, + x_max=x_max) + + def plot_calc(self, + expt_name, + x_min=None, + x_max=None): + self.analysis.calculate_pattern(expt_name) # Recalculate pattern + experiment = self.experiments[expt_name] + pattern = experiment.datastore.pattern + self.plotter.plot_calc(pattern, + expt_name, + x_min=x_min, + x_max=x_max) + + def plot_meas_vs_calc(self, + expt_name, + x_min=None, + x_max=None, + show_residual=False): + self.analysis.calculate_pattern(expt_name) # Recalculate pattern + experiment = self.experiments[expt_name] + pattern = experiment.datastore.pattern + self.plotter.plot_meas_vs_calc(pattern, + expt_name, + x_min=x_min, + x_max=x_max, + show_residual=show_residual) \ No newline at end of file diff --git a/src/easydiffraction/utils/chart_plotter.py b/src/easydiffraction/utils/chart_plotter.py deleted file mode 100644 index aac4c165..00000000 --- a/src/easydiffraction/utils/chart_plotter.py +++ /dev/null @@ -1,79 +0,0 @@ -import asciichartpy -import numpy as np - -DEFAULT_HEIGHT = 9 -DEFAULT_COLORS = { - 'meas': asciichartpy.blue, - 'calc': asciichartpy.red, - 'residual': asciichartpy.green -} - -class ChartPlotter: - def __init__(self, height=DEFAULT_HEIGHT): - self.height = height - - def plot(self, y_values_list, x_values=None, x_min=None, x_max=None, title='', labels=None): - """ - General-purpose plotting for one or more curves. - """ - - # Always work with a list of series - if not isinstance(y_values_list, list) or not isinstance(y_values_list[0], (list, tuple, np.ndarray)): - y_values_list = [y_values_list] - - # Convert to numpy arrays for easy filtering - y_values_list = [np.array(series) for series in y_values_list] - - if x_values is not None: - x_values = np.array(x_values) - - # Validate lengths - for series in y_values_list: - if len(series) != len(x_values): - raise ValueError(f"x_values and y_values must be the same length. x: {len(x_values)}, y: {len(series)}") - - # Apply x_min/x_max filtering - if x_min is not None and x_max is not None: - mask = (x_values >= x_min) & (x_values <= x_max) - if not np.any(mask): - raise ValueError(f"No x values found between {x_min} and {x_max}") - - x_filtered = x_values[mask] - filtered_series = [series[mask].tolist() for series in y_values_list] - else: - x_filtered = x_values - filtered_series = [series.tolist() for series in y_values_list] - - else: - # No x-values at all - filtered_series = [series.tolist() for series in y_values_list] - x_filtered = None # Optional, in case you do x-axis ticks elsewhere - - # Configure colors - if labels: - colors = [DEFAULT_COLORS.get(label, None) for label in labels] - else: - colors = [] - - config = { - 'height': self.height, - 'colors': colors - } - - # Draw the chart - chart = asciichartpy.plot(filtered_series, config) - - # Print title - print(f"{title}") - print(f"Displaying data for selected x-range from {x_filtered[0]} to {x_filtered[-1]} ({np.sum(mask)} data points)") - - # Print legends if labels are present - if labels: - legend_str = " | ".join([ - f"{DEFAULT_COLORS[label]}────{asciichartpy.reset} {label.capitalize()}" - for label in labels - ]) - print(f"Legend: {legend_str}") - - # Print chart - print(chart) From 3ed2c24c1336140bea65b4213929c866c05ddbf3 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 23 Apr 2025 12:32:17 +0200 Subject: [PATCH 09/45] Adds checks for the existence of attributes in summary before printing --- src/easydiffraction/summary.py | 46 ++++++++++++++++++---------------- 1 file changed, 25 insertions(+), 21 deletions(-) diff --git a/src/easydiffraction/summary.py b/src/easydiffraction/summary.py index 9470b7f7..cc83fd0a 100644 --- a/src/easydiffraction/summary.py +++ b/src/easydiffraction/summary.py @@ -82,27 +82,31 @@ def show_report(self): print(paragraph("Experiment type")) print(f'{expt.type.sample_form.value}, {expt.type.radiation_probe.value}, {expt.type.beam_mode.value}') - print(paragraph("Wavelength")) - print(expt.instrument.setup_wavelength.value) - - print(paragraph("2θ offset")) - print(expt.instrument.calib_twotheta_offset.value) - - print(paragraph("Profile type")) - print(expt.peak_profile_type) - - print(paragraph("Peak broadening (Gaussian)")) - print(tabulate([ - ["U", expt.peak.broad_gauss_u.value], - ["V", expt.peak.broad_gauss_v.value], - ["W", expt.peak.broad_gauss_w.value] - ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) - - print(paragraph("Peak broadening (Lorentzian)")) - print(tabulate([ - ["X", expt.peak.broad_lorentz_x.value], - ["Y", expt.peak.broad_lorentz_y.value] - ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) + if hasattr(expt.instrument, 'setup_wavelength'): + print(paragraph("Wavelength")) + print(expt.instrument.setup_wavelength.value) + + if hasattr(expt.instrument, 'calib_twotheta_offset'): + print(paragraph("2θ offset")) + print(expt.instrument.calib_twotheta_offset.value) + + if hasattr(expt, 'peak_profile_type'): + print(paragraph("Profile type")) + print(expt.peak_profile_type) + + if hasattr(expt, 'peak'): + print(paragraph("Peak broadening (Gaussian)")) + print(tabulate([ + ["U", expt.peak.broad_gauss_u.value], + ["V", expt.peak.broad_gauss_v.value], + ["W", expt.peak.broad_gauss_w.value] + ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) + + print(paragraph("Peak broadening (Lorentzian)")) + print(tabulate([ + ["X", expt.peak.broad_lorentz_x.value], + ["Y", expt.peak.broad_lorentz_y.value] + ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) # ------------------------------------------ print(section("Fitting")) From 1da3fad2157a4b4d84f0b2af6e6e80d6a212b956 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 23 Apr 2025 12:39:19 +0200 Subject: [PATCH 10/45] Sets default uncertainty to 0.05 for PDF data --- src/easydiffraction/experiments/experiment.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index 908879c2..d5153863 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -291,12 +291,19 @@ def _load_ascii_data_to_experiment(self, data_path): raise ValueError("Data file must have at least two columns: x and y.") if data.shape[1] < 3: - print("Warning: No uncertainty (sy) column provided. Defaulting to sqrt(y).") + print("Warning: No uncertainty (sy) column provided. Defaulting to 0.05.") # Extract x, y, and sy data x = data[:, 0] + # We should also add sx = data[:, 2] to capture the e.s.d. of x. It + # might be useful in future. y = data[:, 1] - sy = data[:, 3] if data.shape[1] > 2 else np.sqrt(y) + # Using sqrt isn’t appropriate here, as the y-scale isn’t raw counts + # and includes both positive and negative values. For now, set the + # e.s.d. to a fixed value of 0.05 if it’s not included in the measured + # data file. We should improve this later. + #sy = data[:, 3] if data.shape[1] > 2 else np.sqrt(y) + sy = data[:, 2] if data.shape[1] > 2 else np.full_like(y, fill_value=0.05) # Attach the data to the experiment's datastore self.datastore.pattern.x = x From ae1b97b95c1b4dc168126517c4a6a2a295d995f4 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 23 Apr 2025 13:05:16 +0200 Subject: [PATCH 11/45] Refactors the pdffit calculator to improve code clarity --- .../analysis/calculators/calculator_pdffit.py | 99 ++++++++++++------- 1 file changed, 62 insertions(+), 37 deletions(-) diff --git a/src/easydiffraction/analysis/calculators/calculator_pdffit.py b/src/easydiffraction/analysis/calculators/calculator_pdffit.py index 5a8b3e2a..1785a663 100644 --- a/src/easydiffraction/analysis/calculators/calculator_pdffit.py +++ b/src/easydiffraction/analysis/calculators/calculator_pdffit.py @@ -1,6 +1,7 @@ # SPDX-FileCopyrightText: 2025 EasyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause # © 2021-2025 Contributors to the EasyDiffraction project + import os import re import numpy as np @@ -8,37 +9,44 @@ from easydiffraction.utils.formatting import warning try: - from diffpy.pdffit2 import PdfFit as pdf_calc + from diffpy.pdffit2 import PdfFit as pdffit from diffpy.pdffit2 import redirect_stdout - from diffpy.structure.parsers.p_cif import P_cif as cif_parser - # silence the C++ engine output - redirect_stdout(open(os.path.devnull, 'w')) + from diffpy.structure.parsers.p_cif import P_cif as pdffit_cif_parser + redirect_stdout(open(os.path.devnull, 'w')) # silence the C++ engine output except ImportError: print(warning('"pdffit" module not found. This calculator will not work.')) - pdf_calc = None + pdffit = None + class PdffitCalculator(CalculatorBase): """ Wrapper for Pdffit library. """ - engine_imported = pdf_calc is not None + engine_imported = pdffit is not None @property def name(self): - return "PDFFit" + return "pdffit" def calculate_structure_factors(self, sample_models, experiments): # PDF doesn't compute HKL but we keep interface consistent - print("[PdfFit] Calculating HKLs (not applicable)...") + print("[pdffit] Calculating HKLs (not applicable)...") return [] def _calculate_single_model_pattern(self, sample_model, experiment, called_by_minimizer=False): - P = pdf_calc() + # Create PDF calculator object + calculator = pdffit() + + # --------------------------- + # Set sample model parameters + # --------------------------- + + # Convert the sample model to CIF supported by PDFfit v2_cif_string = sample_model.as_cif() # convert to version 1 of CIF format # this means: replace all dots with underscores for @@ -46,27 +54,13 @@ def _calculate_single_model_pattern(self, pattern = r"(?<=[a-zA-Z])\.(?=[a-zA-Z])" v1_cif_string = re.sub(pattern, "_", v2_cif_string) - structure = cif_parser().parse(v1_cif_string) - P.add_structure(structure) - - # extract conditions from the model - qmax = experiment.instrument.qmax.value - qdamp = experiment.instrument.qdamp.value - delta1 = experiment.instrument.delta1.value - delta2 = experiment.instrument.delta2.value - qbroad = experiment.instrument.qbroad.value - spdiameter = experiment.instrument.spdiameter.value - - stype = "N" if experiment.type.radiation_probe.value == "neutron" else "X" + # Create the PDFit structure + structure = pdffit_cif_parser().parse(v1_cif_string) - # scale - id = sample_model.name - scale = experiment.linked_phases[id].scale.value - P.setvar('pscale', scale) - P.setvar('delta1', delta1) - P.setvar('delta2', delta2) - P.setvar('spdiameter', spdiameter) + # Set space group, cell parameters, and atom site coordinates + calculator.add_structure(structure) + # Set ADP parameters for i_atom, atom in enumerate(sample_model.atom_sites): if not hasattr(atom, 'adp_type'): continue @@ -77,19 +71,50 @@ def _calculate_single_model_pattern(self, Biso = atom.b_iso.value for i in range(1, 4): u_str = 'u{}{}({})'.format(i, i, i_atom + 1) - P.setvar(u_str, Biso) + calculator.setvar(u_str, Biso) - # Errors + # ------------------------- + # Set experiment parameters + # ------------------------- + + # Set the radiation probe for PDFfit + radiation_probe = experiment.type.radiation_probe.value[0].upper() + + # Set instrument parameters + calculator.setvar('pscale', experiment.linked_phases[sample_model.name].scale.value) + calculator.setvar('delta1', experiment.instrument.delta1.value) + calculator.setvar('delta2', experiment.instrument.delta2.value) + calculator.setvar('spdiameter', experiment.instrument.spdiameter.value) + + # Extract other experiment-related parameters + qmax = experiment.instrument.qmax.value + qdamp = experiment.instrument.qdamp.value + qbroad = experiment.instrument.qbroad.value + + # Data pattern = experiment.datastore.pattern - noise_array = np.zeros(len(pattern.x)) + x = list(pattern.x) + y_noise = list(np.zeros_like(pattern.x)) + + # Assign the data to the PDFfit calculator + calculator.read_data_lists(radiation_probe, + qmax, + qdamp, + x, + y_noise) - # Assign the data to the pdf calculator - P.read_data_lists(stype, qmax, qdamp, list(pattern.x), list(noise_array)) # qbroad must be set after read_data_string - P.setvar('qbroad', qbroad) + calculator.setvar('qbroad', qbroad) + + # ----------------- + # Calculate pattern + # ----------------- - P.calc() + # Calculate the PDF pattern? + calculator.calc() - pdf = np.array(P.getpdf_fit()) + # Get the calculated PDF pattern? + pattern = calculator.getpdf_fit() + pattern = np.array(pattern) - return pdf + return pattern From 4414f7e11b9c14fb677cc6d3cbb1f3f0f07a114a Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 23 Apr 2025 13:06:53 +0200 Subject: [PATCH 12/45] Adds NaCl example for single PDF fit --- examples/data/NaCl.cif | 268 ++ examples/data/NaCl.gr | 5028 ++++++++++++++++++++++++++++++ examples/data/Ni-xray.gr | 2134 ------------- examples/single-pdf-fit_NaCl.py | 135 + examples/single-pdf-fit_usage.py | 125 - 5 files changed, 5431 insertions(+), 2259 deletions(-) create mode 100644 examples/data/NaCl.cif create mode 100644 examples/data/NaCl.gr delete mode 100644 examples/data/Ni-xray.gr create mode 100644 examples/single-pdf-fit_NaCl.py delete mode 100644 examples/single-pdf-fit_usage.py diff --git a/examples/data/NaCl.cif b/examples/data/NaCl.cif new file mode 100644 index 00000000..3cd6f834 --- /dev/null +++ b/examples/data/NaCl.cif @@ -0,0 +1,268 @@ +#------------------------------------------------------------------------------ +#$Date: 2014-07-11 14:35:18 +0000 (Fri, 11 Jul 2014) $ +#$Revision: 120071 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000041.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/ +# +# All data on this site have been placed in the public domain by the +# contributors. +# +data_1000041 + +_chemical_name_systematic 'Sodium chloride' +_chemical_formula_structural 'Na Cl' +_chemical_formula_sum 'Cl Na' + +_publ_section_title +; +Accuracy of an automatic diffractometer. measurement of the sodium +chloride structure factors +; +loop_ +_publ_author_name + 'Abrahams, S C' + 'Bernstein, J L' +_journal_name_full 'Acta Crystallographica (1,1948-23,1967)' +_journal_coden_ASTM ACCRA9 +_journal_volume 18 +_journal_year 1965 +_journal_page_first 926 +_journal_page_last 932 + +_cell_length_a 5.62 +_cell_length_b 5.62 +_cell_length_c 5.62 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 177.5 +_cell_formula_units_Z 4 + +_symmetry_space_group_name_H-M 'F m -3 m' +_symmetry_Int_Tables_number 225 +_symmetry_cell_setting cubic + +loop_ +_symmetry_equiv_pos_as_xyz + 'x,y,z' + 'y,z,x' + 'z,x,y' + 'x,z,y' + 'y,x,z' + 'z,y,x' + 'x,-y,-z' + 'y,-z,-x' + 'z,-x,-y' + 'x,-z,-y' + 'y,-x,-z' + 'z,-y,-x' + '-x,y,-z' + '-y,z,-x' + '-z,x,-y' + '-x,z,-y' + '-y,x,-z' + '-z,y,-x' + '-x,-y,z' + '-y,-z,x' + '-z,-x,y' + '-x,-z,y' + '-y,-x,z' + '-z,-y,x' + '-x,-y,-z' + '-y,-z,-x' + '-z,-x,-y' + '-x,-z,-y' + '-y,-x,-z' + '-z,-y,-x' + '-x,y,z' + '-y,z,x' + '-z,x,y' + '-x,z,y' + '-y,x,z' + '-z,y,x' + 'x,-y,z' + 'y,-z,x' + 'z,-x,y' + 'x,-z,y' + 'y,-x,z' + 'z,-y,x' + 'x,y,-z' + 'y,z,-x' + 'z,x,-y' + 'x,z,-y' + 'y,x,-z' + 'z,y,-x' + 'x,1/2+y,1/2+z' + '1/2+x,y,1/2+z' + '1/2+x,1/2+y,z' + 'y,1/2+z,1/2+x' + '1/2+y,z,1/2+x' + '1/2+y,1/2+z,x' + 'z,1/2+x,1/2+y' + '1/2+z,x,1/2+y' + '1/2+z,1/2+x,y' + 'x,1/2+z,1/2+y' + '1/2+x,z,1/2+y' + '1/2+x,1/2+z,y' + 'y,1/2+x,1/2+z' + '1/2+y,x,1/2+z' + '1/2+y,1/2+x,z' + 'z,1/2+y,1/2+x' + '1/2+z,y,1/2+x' + '1/2+z,1/2+y,x' + 'x,1/2-y,1/2-z' + '1/2+x,-y,1/2-z' + '1/2+x,1/2-y,-z' + 'y,1/2-z,1/2-x' + '1/2+y,-z,1/2-x' + '1/2+y,1/2-z,-x' + 'z,1/2-x,1/2-y' + '1/2+z,-x,1/2-y' + '1/2+z,1/2-x,-y' + 'x,1/2-z,1/2-y' + '1/2+x,-z,1/2-y' + '1/2+x,1/2-z,-y' + 'y,1/2-x,1/2-z' + '1/2+y,-x,1/2-z' + '1/2+y,1/2-x,-z' + 'z,1/2-y,1/2-x' + '1/2+z,-y,1/2-x' + '1/2+z,1/2-y,-x' + '-x,1/2+y,1/2-z' + '1/2-x,y,1/2-z' + '1/2-x,1/2+y,-z' + '-y,1/2+z,1/2-x' + '1/2-y,z,1/2-x' + '1/2-y,1/2+z,-x' + '-z,1/2+x,1/2-y' + '1/2-z,x,1/2-y' + '1/2-z,1/2+x,-y' + '-x,1/2+z,1/2-y' + '1/2-x,z,1/2-y' + '1/2-x,1/2+z,-y' + '-y,1/2+x,1/2-z' + '1/2-y,x,1/2-z' + '1/2-y,1/2+x,-z' + '-z,1/2+y,1/2-x' + '1/2-z,y,1/2-x' + '1/2-z,1/2+y,-x' + '-x,1/2-y,1/2+z' + '1/2-x,-y,1/2+z' + '1/2-x,1/2-y,z' + '-y,1/2-z,1/2+x' + '1/2-y,-z,1/2+x' + '1/2-y,1/2-z,x' + '-z,1/2-x,1/2+y' + '1/2-z,-x,1/2+y' + '1/2-z,1/2-x,y' + '-x,1/2-z,1/2+y' + '1/2-x,-z,1/2+y' + '1/2-x,1/2-z,y' + '-y,1/2-x,1/2+z' + '1/2-y,-x,1/2+z' + '1/2-y,1/2-x,z' + '-z,1/2-y,1/2+x' + '1/2-z,-y,1/2+x' + '1/2-z,1/2-y,x' + '-x,1/2-y,1/2-z' + '1/2-x,-y,1/2-z' + '1/2-x,1/2-y,-z' + '-y,1/2-z,1/2-x' + '1/2-y,-z,1/2-x' + '1/2-y,1/2-z,-x' + '-z,1/2-x,1/2-y' + '1/2-z,-x,1/2-y' + '1/2-z,1/2-x,-y' + '-x,1/2-z,1/2-y' + '1/2-x,-z,1/2-y' + '1/2-x,1/2-z,-y' + '-y,1/2-x,1/2-z' + '1/2-y,-x,1/2-z' + '1/2-y,1/2-x,-z' + '-z,1/2-y,1/2-x' + '1/2-z,-y,1/2-x' + '1/2-z,1/2-y,-x' + '-x,1/2+y,1/2+z' + '1/2-x,y,1/2+z' + '1/2-x,1/2+y,z' + '-y,1/2+z,1/2+x' + '1/2-y,z,1/2+x' + '1/2-y,1/2+z,x' + '-z,1/2+x,1/2+y' + '1/2-z,x,1/2+y' + '1/2-z,1/2+x,y' + '-x,1/2+z,1/2+y' + '1/2-x,z,1/2+y' + '1/2-x,1/2+z,y' + '-y,1/2+x,1/2+z' + '1/2-y,x,1/2+z' + '1/2-y,1/2+x,z' + '-z,1/2+y,1/2+x' + '1/2-z,y,1/2+x' + '1/2-z,1/2+y,x' + 'x,1/2-y,1/2+z' + '1/2+x,-y,1/2+z' + '1/2+x,1/2-y,z' + 'y,1/2-z,1/2+x' + '1/2+y,-z,1/2+x' + '1/2+y,1/2-z,x' + 'z,1/2-x,1/2+y' + '1/2+z,-x,1/2+y' + '1/2+z,1/2-x,y' + 'x,1/2-z,1/2+y' + '1/2+x,-z,1/2+y' + '1/2+x,1/2-z,y' + 'y,1/2-x,1/2+z' + '1/2+y,-x,1/2+z' + '1/2+y,1/2-x,z' + 'z,1/2-y,1/2+x' + '1/2+z,-y,1/2+x' + '1/2+z,1/2-y,x' + 'x,1/2+y,1/2-z' + '1/2+x,y,1/2-z' + '1/2+x,1/2+y,-z' + 'y,1/2+z,1/2-x' + '1/2+y,z,1/2-x' + '1/2+y,1/2+z,-x' + 'z,1/2+x,1/2-y' + '1/2+z,x,1/2-y' + '1/2+z,1/2+x,-y' + 'x,1/2+z,1/2-y' + '1/2+x,z,1/2-y' + '1/2+x,1/2+z,-y' + 'y,1/2+x,1/2-z' + '1/2+y,x,1/2-z' + '1/2+y,1/2+x,-z' + 'z,1/2+y,1/2-x' + '1/2+z,y,1/2-x' + '1/2+z,1/2+y,-x' + +loop_ +_atom_type_symbol +_atom_type_oxidation_number + Na1+ 1.000 + Cl1- -1.000 + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_attached_hydrogens +_atom_site_calc_flag + Na1 Na1+ 4 a 0. 0. 0. 1. 0 d + Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d + +_refine_ls_R_factor_all 0.022 + + + +_cod_database_code 1000041 +_journal_paper_doi 10.1107/S0365110X65002244 diff --git a/examples/data/NaCl.gr b/examples/data/NaCl.gr new file mode 100644 index 00000000..b7defc50 --- /dev/null +++ b/examples/data/NaCl.gr @@ -0,0 +1,5028 @@ +[DEFAULT] + +version = pdfgetx3-1.1.post2 + +# input and output specifications +dataformat = twotheta +inputfile = NaCl_ramp01_10f_200ms_0973.chi +backgroundfile = +outputtype = gr + +# PDF calculation setup +mode = xray +wavelength = 0.21281 +composition = NaCl +bgscale = 1 +rpoly = 0.7 +qmaxinst = 23 +qmin = 0.01 +qmax = 21 +rmin = 0.01 +rmax = 50 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0.01 0.00100824 +0.02 0.00203904 +0.03 0.00310876 +0.04 0.00422502 +0.05 0.00538342 +0.06 0.00656523 +0.07 0.00773621 +0.08 0.00884672 +0.09 0.00983321 +0.1 0.0106211 +0.11 0.0111288 +0.12 0.0112731 +0.13 0.0109596 +0.14 0.0101118 +0.15 0.00870142 +0.16 0.00670869 +0.17 0.00414586 +0.18 0.00106172 +0.19 -0.00245506 +0.2 -0.00627441 +0.21 -0.0102253 +0.22 -0.0140984 +0.23 -0.0176509 +0.24 -0.0206138 +0.25 -0.0227007 +0.26 -0.0235301 +0.27 -0.0228606 +0.28 -0.0204403 +0.29 -0.0160447 +0.3 -0.00949966 +0.31 -0.000694183 +0.32 0.0104079 +0.33 0.0237586 +0.34 0.0392187 +0.35 0.0565539 +0.36 0.0754342 +0.37 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+49.94 -0.00833882 +49.95 -0.00816897 +49.96 -0.00775066 +49.97 -0.00710261 +49.98 -0.00624409 +49.99 -0.0052101 +50 -0.00404371 diff --git a/examples/data/Ni-xray.gr b/examples/data/Ni-xray.gr deleted file mode 100644 index 14193844..00000000 --- a/examples/data/Ni-xray.gr +++ /dev/null @@ -1,2134 +0,0 @@ -History written: Wed Jul 01 00:37:52 2025 -Produced by user -####### Get_XPDF ####### - -##### General_Setting -title=Ni at 300K with MAR345 Image Plate at 6-ID-DAPS Synchrotron -workingdirectory=/home/ -sourcedir=/home/local/pdfgetx2/ -logfile=.pdfgetx2.log -quiet=0 debug=0 autosave_isa=1 savefilenamebase=Ni_2-8.chi -iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr - -##### DataFileFormat -datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) -num_skiplines=4 comment_id=# delimiter= -### SPEC Format scan_id=#S scan_delimiter= -columnname_id=#L columnname_delimiter= -data_id= data_delimiter= -### CHI Format -### nxm column Format -### End of file format - -##### Data&Background -samfile=Ni_2-8.chi.new num_sams=1 -sambkgfile= num_sambkgs=1 -confile= num_cons=1 -conbkgfile= num_conbkgs=1 -det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg - 0 1 0 1 3 0.00000 35.0000 0.00000 1.00000 0.00000 0.998691 0.00000 1.00000 0.00000 1.00000 - -##### Experiment_Setup -title=Ni at 300K with MAR345 Image Plate at 6-ID-DAPS Synchrotron -user=me -facility=In house -temperature=300.000 containermut=0.0200000 filtermut=0.0200000 -## X-Ray radiationtype=3 - (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) -lambda=0.126514 energy=98.0010 polartype=2 polardegree=0.960000 -## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) -position=0 (0:Primary beam, 1:Diffracted beam) -dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 - -##### Sample_Setup information num_atoms=1 -#L symbol valence fractions z user_f1 user_f2 user_macoef - Ni 0.00 1.000000 28 0.000000 0.000000 0.000000 -geometry=2 mut=0.10590000 numberdensity=0.109910 -thickness=0.00000 packingFraction=0.00000 theory_mut=0.00000 - -##### GetIQ_Setup -xformat=1 -smoothcorr_isa=0 selfnormalize_isa=0 -#L par_name sample sample_bkg container container_bkg -smooth_degree 2 2 2 2 -smooth_width 6 6 6 6 -selfnormalize 0 0 0 0 -filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 -confiltercorr_isa=0 conbkgfiltercorr_isa=0 -scatveffcorr_isa=0 samconveffcorr_isa=1 sambkgveffcorr_isa=1 -conbkgveffcorr_isa=1 -nonegative_isa=1 negativevalue=-1.00000 - -##### Calibration_Data -## Detection efficiency energy dependence detedepxaxis=0 -detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 -detedep_quadra=0.00000 detedep_spline=0.00000 detedep_file= -## Detector transmission energy dependence dettcoefxaxis=0 -dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 -dettcoef_quadra=0.00000 dettcoef_spline=0.00000 dettcoef_file= - -##### IQ_Simulation -### Elastic used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Compton used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Fluores used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 - -##### Correction_Setup corrmethod=0 -oblincident_isa=1 dettranscoef=0.999900 samfluore_isa=1 -samfluoretype=0 samfluorescale=0.030000000 -multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 -highqscale_isa=1 highqratio=0.600000 scaleconst=122.37800 -scaleconst_theory=122.37800 -comptonscat_isa=1 rulandwin_isa=1 rulandintewidth=0.01000000 -comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 -detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) -detefficiency_a=-0.010944165 detefficiency_b=0.21833235 -lauediffuse_isa=1 -weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) -weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 -editsq_isa=0 editsqtype=0 add_sq=0.00000 mul_sq=1.00000 -editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 -smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 -interpolateqmin_isa=0 qmininterpolationtype=0 -dampfq_isa=0 dampfqtype=0 dampfqwidth=40.0000 - -##### SqGr_Optimization Setup -ftmethod=0 -## S(q) qmin=1.000000 qmax=40.000000 qgrid=0.000000 -## G(r) rmin=0.000000 rmax=20.000000 rgrid=0.010000 -## SqOptimization sqoptfunction=1 -optqmin=20.0000 optqmax=40.0000 optqgrid=0.00000 -optrmin=0.00000 optrmax=2.20000 optrgrid=0.01000000 -maxiter=20 relstep=0.00000 weighttype=0 weightfunc=0 -fitbkgmult_isa=0 fitsampmut_isa=0 fitpolariz_isa=0 -fitoblique_isa=0 fitfluores_isa=0 -fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 -fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 -fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 -fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 - -##### Save&Plot Settings -datatype=GrData iqcorrtype=IntCorr iqsimutype=SimuIq -sqcorrtype=OblinCorr sqtofqtype=FqData -gropttype=OptFq miscdatatype=AtomASF -##### start data -#F Ni_2-8.chi.gr -#D Tue Feb 8 11:46:14 2005 -#C -#S 1 G(r) -#D -#L r G(r) d_r d_Gr - 1.000000e-02 -7.734561e-02 -1.381170e-02 3.134926e-02 - 2.000000e-02 -1.596764e-01 -2.762339e-02 6.045792e-02 - 3.000000e-02 -2.516875e-01 -4.143509e-02 8.526468e-02 - 4.000000e-02 -3.575096e-01 -5.524679e-02 1.040541e-01 - 5.000000e-02 -4.804651e-01 -6.905849e-02 1.155991e-01 - 6.000000e-02 -6.228668e-01 -8.287018e-02 1.192732e-01 - 7.000000e-02 -7.858705e-01 -9.668188e-02 1.151330e-01 - 8.000000e-02 -9.693874e-01 -1.104936e-01 1.039918e-01 - 9.000000e-02 -1.172061e+00 -1.243053e-01 8.755577e-02 - 1.000000e-01 -1.391306e+00 -1.381170e-01 6.884717e-02 - 1.100000e-01 -1.623409e+00 -1.519287e-01 5.341991e-02 - 1.200000e-01 -1.863680e+00 -1.657404e-01 4.979434e-02 - 1.300000e-01 -2.106649e+00 -1.795521e-01 6.017895e-02 - 1.400000e-01 -2.346295e+00 -1.933638e-01 7.640497e-02 - 1.500000e-01 -2.576293e+00 -2.071755e-01 9.161881e-02 - 1.600000e-01 -2.790268e+00 -2.209872e-01 1.024655e-01 - 1.700000e-01 -2.982047e+00 -2.347989e-01 1.074539e-01 - 1.800000e-01 -3.145891e+00 -2.486105e-01 1.062389e-01 - 1.900000e-01 -3.276707e+00 -2.624222e-01 9.942805e-02 - 2.000000e-01 -3.370223e+00 -2.762339e-01 8.860376e-02 - 2.100000e-01 -3.423130e+00 -2.900456e-01 7.650761e-02 - 2.200000e-01 -3.433181e+00 -3.038573e-01 6.719764e-02 - 2.300000e-01 -3.399254e+00 -3.176690e-01 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8.714922e-02 - 1.828000e+01 -1.067581e+00 -2.524778e+01 8.709899e-02 - 1.829000e+01 -1.111334e+00 -2.526159e+01 8.697229e-02 - 1.830000e+01 -1.123760e+00 -2.527541e+01 8.681263e-02 - 1.831000e+01 -1.100680e+00 -2.528922e+01 8.667502e-02 - 1.832000e+01 -1.038493e+00 -2.530303e+01 8.660692e-02 - 1.833000e+01 -9.343971e-01 -2.531684e+01 8.663167e-02 - 1.834000e+01 -7.865948e-01 -2.533065e+01 8.674018e-02 - 1.835000e+01 -5.944846e-01 -2.534446e+01 8.689429e-02 - 1.836000e+01 -3.588183e-01 -2.535828e+01 8.704028e-02 - 1.837000e+01 -8.181862e-02 -2.537209e+01 8.712763e-02 - 1.838000e+01 2.327552e-01 -2.538590e+01 8.712632e-02 - 1.839000e+01 5.796003e-01 -2.539971e+01 8.703698e-02 - 1.840000e+01 9.519272e-01 -2.541352e+01 8.689062e-02 - 1.841000e+01 1.341585e+00 -2.542733e+01 8.673808e-02 - 1.842000e+01 1.739249e+00 -2.544115e+01 8.663261e-02 - 1.843000e+01 2.134674e+00 -2.545496e+01 8.661124e-02 - 1.844000e+01 2.517002e+00 -2.546877e+01 8.668172e-02 - 1.845000e+01 2.875107e+00 -2.548258e+01 8.681972e-02 - 1.846000e+01 3.197976e+00 -2.549639e+01 8.697754e-02 - 1.847000e+01 3.475105e+00 -2.551020e+01 8.710080e-02 - 1.848000e+01 3.696893e+00 -2.552402e+01 8.714724e-02 - 1.849000e+01 3.855011e+00 -2.553783e+01 8.710102e-02 - 1.850000e+01 3.942748e+00 -2.555164e+01 8.697805e-02 - 1.851000e+01 3.955291e+00 -2.556545e+01 8.682055e-02 - 1.852000e+01 3.889955e+00 -2.557926e+01 8.668268e-02 - 1.853000e+01 3.746327e+00 -2.559307e+01 8.661186e-02 - 1.854000e+01 3.526329e+00 -2.560689e+01 8.663212e-02 - 1.855000e+01 3.234200e+00 -2.562070e+01 8.673571e-02 - 1.856000e+01 2.876383e+00 -2.563451e+01 8.688589e-02 - 1.857000e+01 2.461332e+00 -2.564832e+01 8.703003e-02 - 1.858000e+01 1.999250e+00 -2.566213e+01 8.711799e-02 - 1.859000e+01 1.501751e+00 -2.567595e+01 8.711936e-02 - 1.860000e+01 9.814823e-01 -2.568976e+01 8.703370e-02 - 1.861000e+01 4.517027e-01 -2.570357e+01 8.689062e-02 - 1.862000e+01 -7.414835e-02 -2.571738e+01 8.673974e-02 - 1.863000e+01 -5.828892e-01 -2.573119e+01 8.663363e-02 - 1.864000e+01 -1.062014e+00 -2.574500e+01 8.660942e-02 - 1.865000e+01 -1.500081e+00 -2.575882e+01 8.667576e-02 - 1.866000e+01 -1.887051e+00 -2.577263e+01 8.680969e-02 - 1.867000e+01 -2.214570e+00 -2.578644e+01 8.696490e-02 - 1.868000e+01 -2.476187e+00 -2.580025e+01 8.708798e-02 - 1.869000e+01 -2.667493e+00 -2.581406e+01 8.713694e-02 - 1.870000e+01 -2.786196e+00 -2.582787e+01 8.709541e-02 - 1.871000e+01 -2.832105e+00 -2.584169e+01 8.697819e-02 - 1.872000e+01 -2.807064e+00 -2.585550e+01 8.682608e-02 - 1.873000e+01 -2.714802e+00 -2.586931e+01 8.669201e-02 - 1.874000e+01 -2.560741e+00 -2.588312e+01 8.662265e-02 - 1.875000e+01 -2.351752e+00 -2.589693e+01 8.664204e-02 - 1.876000e+01 -2.095870e+00 -2.591074e+01 8.674305e-02 - 1.877000e+01 -1.802001e+00 -2.592456e+01 8.689001e-02 - 1.878000e+01 -1.479602e+00 -2.593837e+01 8.703136e-02 - 1.879000e+01 -1.138366e+00 -2.595218e+01 8.711776e-02 - 1.880000e+01 -7.879214e-01 -2.596599e+01 8.711906e-02 - 1.881000e+01 -4.375466e-01 -2.597980e+01 8.703452e-02 - 1.882000e+01 -9.591223e-02 -2.599361e+01 8.689316e-02 - 1.883000e+01 2.291400e-01 -2.600743e+01 8.674382e-02 - 1.884000e+01 5.307793e-01 -2.602124e+01 8.663848e-02 - 1.885000e+01 8.033258e-01 -2.603505e+01 8.661408e-02 - 1.886000e+01 1.042344e+00 -2.604886e+01 8.667944e-02 - 1.887000e+01 1.244694e+00 -2.606267e+01 8.681211e-02 - 1.888000e+01 1.408534e+00 -2.607648e+01 8.696633e-02 - 1.889000e+01 1.533284e+00 -2.609030e+01 8.708914e-02 - 1.890000e+01 1.619555e+00 -2.610411e+01 8.713861e-02 - 1.891000e+01 1.669032e+00 -2.611792e+01 8.709817e-02 - 1.892000e+01 1.684341e+00 -2.613173e+01 8.698215e-02 - 1.893000e+01 1.668888e+00 -2.614554e+01 8.683088e-02 - 1.894000e+01 1.626680e+00 -2.615935e+01 8.669698e-02 - 1.895000e+01 1.562134e+00 -2.617317e+01 8.662709e-02 - 1.896000e+01 1.479893e+00 -2.618698e+01 8.664556e-02 - 1.897000e+01 1.384630e+00 -2.620079e+01 8.674573e-02 - 1.898000e+01 1.280880e+00 -2.621460e+01 8.689237e-02 - 1.899000e+01 1.172869e+00 -2.622841e+01 8.703415e-02 - 1.900000e+01 1.064382e+00 -2.624222e+01 8.712155e-02 - 1.901000e+01 9.586432e-01 -2.625604e+01 8.712391e-02 - 1.902000e+01 8.582358e-01 -2.626985e+01 8.703982e-02 - 1.903000e+01 7.650479e-01 -2.628366e+01 8.689764e-02 - 1.904000e+01 6.802536e-01 -2.629747e+01 8.674590e-02 - 1.905000e+01 6.043264e-01 -2.631128e+01 8.663675e-02 - 1.906000e+01 5.370840e-01 -2.632509e+01 8.660775e-02 - 1.907000e+01 4.777607e-01 -2.633891e+01 8.666869e-02 - 1.908000e+01 4.251049e-01 -2.635272e+01 8.679810e-02 - 1.909000e+01 3.774942e-01 -2.636653e+01 8.695090e-02 - 1.910000e+01 3.330653e-01 -2.638034e+01 8.707426e-02 - 1.911000e+01 2.898492e-01 -2.639415e+01 8.712585e-02 - 1.912000e+01 2.459072e-01 -2.640797e+01 8.708827e-02 - 1.913000e+01 1.994612e-01 -2.642178e+01 8.697485e-02 - 1.914000e+01 1.490112e-01 -2.643559e+01 8.682517e-02 - 1.915000e+01 9.343576e-02 -2.644940e+01 8.669150e-02 - 1.916000e+01 3.207130e-02 -2.646321e+01 8.662080e-02 - 1.917000e+01 -3.523389e-02 -2.647702e+01 8.663819e-02 - 1.918000e+01 -1.080916e-01 -2.649084e+01 8.673807e-02 - 1.919000e+01 -1.855728e-01 -2.650465e+01 8.688609e-02 - 1.920000e+01 -2.662331e-01 -2.651846e+01 8.703131e-02 - 1.921000e+01 -3.481626e-01 -2.653227e+01 8.712394e-02 - 1.922000e+01 -4.290574e-01 -2.654608e+01 8.713244e-02 - 1.923000e+01 -5.063087e-01 -2.655989e+01 8.705411e-02 - 1.924000e+01 -5.771067e-01 -2.657371e+01 8.691603e-02 - 1.925000e+01 -6.385529e-01 -2.658752e+01 8.676580e-02 - 1.926000e+01 -6.877780e-01 -2.660133e+01 8.665529e-02 - 1.927000e+01 -7.220605e-01 -2.661514e+01 8.662258e-02 - 1.928000e+01 -7.389414e-01 -2.662895e+01 8.667855e-02 - 1.929000e+01 -7.363326e-01 -2.664276e+01 8.680308e-02 - 1.930000e+01 -7.126151e-01 -2.665658e+01 8.695223e-02 - 1.931000e+01 -6.667246e-01 -2.667039e+01 8.707374e-02 - 1.932000e+01 -5.982225e-01 -2.668420e+01 8.712516e-02 - 1.933000e+01 -5.073506e-01 -2.669801e+01 8.708834e-02 - 1.934000e+01 -3.950681e-01 -2.671182e+01 8.697554e-02 - 1.935000e+01 -2.630694e-01 -2.672563e+01 8.682530e-02 - 1.936000e+01 -1.137826e-01 -2.673945e+01 8.668935e-02 - 1.937000e+01 4.965341e-02 -2.675326e+01 8.661471e-02 - 1.938000e+01 2.234330e-01 -2.676707e+01 8.662727e-02 - 1.939000e+01 4.031503e-01 -2.678088e+01 8.672263e-02 - 1.940000e+01 5.838880e-01 -2.679469e+01 8.686764e-02 - 1.941000e+01 7.603286e-01 -2.680850e+01 8.701220e-02 - 1.942000e+01 9.268876e-01 -2.682232e+01 8.710673e-02 - 1.943000e+01 1.077867e+00 -2.683613e+01 8.711916e-02 - 1.944000e+01 1.207627e+00 -2.684994e+01 8.704579e-02 - 1.945000e+01 1.310772e+00 -2.686375e+01 8.691245e-02 - 1.946000e+01 1.382344e+00 -2.687756e+01 8.676570e-02 - 1.947000e+01 1.418029e+00 -2.689137e+01 8.665689e-02 - 1.948000e+01 1.414343e+00 -2.690519e+01 8.662421e-02 - 1.949000e+01 1.368829e+00 -2.691900e+01 8.667927e-02 - 1.950000e+01 1.280213e+00 -2.693281e+01 8.680296e-02 - 1.951000e+01 1.148547e+00 -2.694662e+01 8.695227e-02 - 1.952000e+01 9.753031e-01 -2.696043e+01 8.707545e-02 - 1.953000e+01 7.634311e-01 -2.697424e+01 8.712995e-02 - 1.954000e+01 5.173547e-01 -2.698806e+01 8.709697e-02 - 1.955000e+01 2.429157e-01 -2.700187e+01 8.698780e-02 - 1.956000e+01 -5.274497e-02 -2.701568e+01 8.684001e-02 - 1.957000e+01 -3.613665e-01 -2.702949e+01 8.670468e-02 - 1.958000e+01 -6.738055e-01 -2.704330e+01 8.662878e-02 - 1.959000e+01 -9.803250e-01 -2.705711e+01 8.663873e-02 - 1.960000e+01 -1.270927e+00 -2.707093e+01 8.673105e-02 - 1.961000e+01 -1.535714e+00 -2.708474e+01 8.687359e-02 - 1.962000e+01 -1.765271e+00 -2.709855e+01 8.701693e-02 - 1.963000e+01 -1.951044e+00 -2.711236e+01 8.711161e-02 - 1.964000e+01 -2.085707e+00 -2.712617e+01 8.712512e-02 - 1.965000e+01 -2.163487e+00 -2.713998e+01 8.705289e-02 - 1.966000e+01 -2.180452e+00 -2.715380e+01 8.691976e-02 - 1.967000e+01 -2.134721e+00 -2.716761e+01 8.677159e-02 - 1.968000e+01 -2.026606e+00 -2.718142e+01 8.665955e-02 - 1.969000e+01 -1.858664e+00 -2.719523e+01 8.662232e-02 - 1.970000e+01 -1.635658e+00 -2.720904e+01 8.667250e-02 - 1.971000e+01 -1.364429e+00 -2.722286e+01 8.679216e-02 - 1.972000e+01 -1.053676e+00 -2.723667e+01 8.693928e-02 - 1.973000e+01 -7.136597e-01 -2.725048e+01 8.706254e-02 - 1.974000e+01 -3.558338e-01 -2.726429e+01 8.711913e-02 - 1.975000e+01 7.572895e-03 -2.727810e+01 8.708940e-02 - 1.976000e+01 3.640104e-01 -2.729191e+01 8.698344e-02 - 1.977000e+01 7.010758e-01 -2.730573e+01 8.683771e-02 - 1.978000e+01 1.006975e+00 -2.731954e+01 8.670262e-02 - 1.979000e+01 1.270958e+00 -2.733335e+01 8.662514e-02 - 1.980000e+01 1.483711e+00 -2.734716e+01 8.663239e-02 - 1.981000e+01 1.637679e+00 -2.736097e+01 8.672204e-02 - 1.982000e+01 1.727326e+00 -2.737478e+01 8.686318e-02 - 1.983000e+01 1.749294e+00 -2.738860e+01 8.700723e-02 - 1.984000e+01 1.702483e+00 -2.740241e+01 8.710492e-02 - 1.985000e+01 1.588034e+00 -2.741622e+01 8.712322e-02 - 1.986000e+01 1.409227e+00 -2.743003e+01 8.705644e-02 - 1.987000e+01 1.171294e+00 -2.744384e+01 8.692811e-02 - 1.988000e+01 8.811625e-01 -2.745765e+01 8.678293e-02 - 1.989000e+01 5.471485e-01 -2.747147e+01 8.667148e-02 - 1.990000e+01 1.786013e-01 -2.748528e+01 8.663257e-02 - 1.991000e+01 -2.144701e-01 -2.749909e+01 8.667962e-02 - 1.992000e+01 -6.217781e-01 -2.751290e+01 8.679592e-02 - 1.993000e+01 -1.033127e+00 -2.752671e+01 8.694062e-02 - 1.994000e+01 -1.438757e+00 -2.754052e+01 8.706314e-02 - 1.995000e+01 -1.829651e+00 -2.755434e+01 8.712079e-02 - 1.996000e+01 -2.197791e+00 -2.756815e+01 8.709333e-02 - 1.997000e+01 -2.536358e+00 -2.758196e+01 8.698987e-02 - 1.998000e+01 -2.839868e+00 -2.759577e+01 8.684575e-02 - 1.999000e+01 -3.104253e+00 -2.760958e+01 8.671056e-02 - 2.000000e+01 -3.326870e+00 -2.762339e+01 8.663104e-02 diff --git a/examples/single-pdf-fit_NaCl.py b/examples/single-pdf-fit_NaCl.py new file mode 100644 index 00000000..8b4d6e9f --- /dev/null +++ b/examples/single-pdf-fit_NaCl.py @@ -0,0 +1,135 @@ +import easydiffraction as ed + +print(ed.chapter('Step 1: Create a Project')) + +# Create a new project +project = ed.Project(name='PDF_refinement') + +# Define project info +project.info.title = 'PDF refinement of Ni from total neutron diffraction' +project.info.description = '''This project demonstrates simple refinement of +neutron diffraction data, measured using constant wavelength instruments. +The objective is to fit the pair-distribution function of NaCl.''' + +# Show project metadata +project.info.show_as_cif() + +print(ed.chapter('Step 2: Add Sample Model')) + +project.sample_models.add(name='nacl') + +print(ed.section('Modify sample model parameters')) + +project.sample_models['nacl'].space_group.name_h_m = 'F m -3 m' + +project.sample_models['nacl'].cell.length_a = 5.62 + +project.sample_models['nacl'].atom_sites.add(label='Na', + type_symbol='Na', + fract_x=0, + fract_y=0, + fract_z=0, + b_iso=0.01 * 8 * 3.14159**2) +project.sample_models['nacl'].atom_sites.add(label='Cl', + type_symbol='Cl', + fract_x=0.5, + fract_y=0.5, + fract_z=0.5, + b_iso=0.01 * 8 * 3.14159**2) + +print(ed.section('Show sample model as CIF')) +project.sample_models['nacl'].show_as_cif() + +print(ed.chapter('Step 3: Add Experiments (Instrument models and measured data)')) + +# Load measured data and create a new experiment +project.experiments.add(name='pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='xray', + diffraction_type='total', + data_path='examples/data/NaCl.gr') + +print(ed.section('Setup data plotter')) +project.plotter.show_config() +project.plotter.show_supported_engines() +#project.plotter.engine = 'plotly' +project.plotter.x_min = 3.5 +project.plotter.x_max = 4.5 + +print(ed.section('Show measured data')) +project.plot_meas(expt_name='pdf') + +print(ed.section('Modify experimental parameters')) + +# Instrument parameters +project.experiments['pdf'].instrument.setup_wavelength = 0.21281 + +#project.experiments['pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. +#project.experiments['pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. Implemented, but will not be needed, when excluded regions are implemented. + +# Currently instrumental parameters, but need to be moved to the peak profile class. +project.experiments['pdf'].instrument.qdamp = 0.03 # Instrumental Q-resolution factor +project.experiments['pdf'].instrument.delta1 = 0 # 1/R peak sharpening factor +project.experiments['pdf'].instrument.delta2 = 5 # (1/R^2) sharpening factor +project.experiments['pdf'].instrument.qbroad = 0 # Quadratic peak broadening factor +project.experiments['pdf'].instrument.spdiameter = 0 # Diameter value for the spherical particle PDF correction + +# Add a background. Not needed for PDF? +project.experiments['pdf'].background.add(x=0, y=0.0) +project.experiments['pdf'].background.add(x=50, y=0.0) + +# Link sample model (defined in the previous step) to the experiment +project.experiments['pdf'].linked_phases.add(id='nacl', scale=1.0) + +# Show experiment as CIF +project.experiments['pdf'].show_as_cif() + +print(ed.chapter('Step 4: Analysis')) + +print(ed.section('Set calculator')) +project.analysis.show_supported_calculators() # Need to hide the ones not suitable for PDF +project.analysis.show_current_calculator() +project.analysis.current_calculator = 'pdffit' + +print(ed.section('Show calculated data')) +project.plot_calc(expt_name='pdf') + +print(ed.section('Show calculated vs measured data')) +project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) + +print(ed.section('Show all parameters')) +project.analysis.show_all_params() + +print(ed.section('Show all fittable parameters')) +project.analysis.show_fittable_params() + +print(ed.section('Show only free parameters')) +project.analysis.show_free_params() + +print(ed.section('Show how to access parameters in the code')) +project.analysis.how_to_access_parameters(show_description=False) + +print(ed.section('Select specific parameters for fitting')) +# Sample model parameters +project.sample_models['nacl'].cell.length_a.free = True +project.sample_models['nacl'].atom_sites['Na'].b_iso.free = True +project.sample_models['nacl'].atom_sites['Cl'].b_iso.free = True +# Experimental parameters +project.experiments['pdf'].linked_phases['nacl'].scale.free = True +project.experiments['pdf'].instrument.qdamp.free = True +project.experiments['pdf'].instrument.delta2.free = True +# Show free parameters after selection +project.analysis.show_free_params() + +print(ed.section('Start fitting')) +project.analysis.fit() + +print(ed.section('Show data charts after fitting')) +project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) + +# Show analysis as CIF +project.analysis.show_as_cif() + +print(ed.chapter('Step 5: Summary')) +project.summary.show_report() diff --git a/examples/single-pdf-fit_usage.py b/examples/single-pdf-fit_usage.py deleted file mode 100644 index 01a1e6cf..00000000 --- a/examples/single-pdf-fit_usage.py +++ /dev/null @@ -1,125 +0,0 @@ -# for plotting -from bokeh.io import show -from bokeh.plotting import figure - -import easydiffraction as ed - -project = ed.Project(name="PDF_refinement") - -# Define project info -project.info.title = "PDF refinement of Ni from total neutron diffraction" -project.info.description = """This project demonstrates simple refinement of neutron diffraction data, -measured using constant wavelength instruments. -The objective is to accurately fit the pair-distribution function of Ni.""" - -# Add a sample model with default parameters -project.sample_models.add(name="Ni") - -project.sample_models["Ni"].space_group.name_h_m.value = "F m -3 m" - -project.sample_models["Ni"].cell.length_a.value = 3.52 -project.sample_models["Ni"].cell.length_b.value = 3.52 -project.sample_models["Ni"].cell.length_c.value = 3.52 -project.sample_models["Ni"].cell.angle_alpha.value = 90.0 -project.sample_models["Ni"].cell.angle_beta.value = 90.0 -project.sample_models["Ni"].cell.angle_gamma.value = 90.0 - -project.sample_models["Ni"].atom_sites.add(label='Ni', - type_symbol='Ni', - fract_x=0., - fract_y=0., - fract_z=0., - b_iso=0.005445) - - -project.experiments.add(name="ni_pdf", - sample_form="powder", - beam_mode="constant wavelength", - radiation_probe="xray", - diffraction_type="total", - data_path=r"examples\data\Ni-xray.gr") - -x_min = project.experiments["ni_pdf"].datastore.pattern.x[0] -x_max = project.experiments["ni_pdf"].datastore.pattern.x[-1] - -project.experiments['ni_pdf'].linked_phases.add(id='Ni', scale=0.77) - -# Update instrument parameters -project.experiments["ni_pdf"].instrument.qmax.value = 20 -project.experiments["ni_pdf"].instrument.qdamp.value = 0.073 -project.experiments["ni_pdf"].instrument.delta1.value = -26.0 -project.experiments["ni_pdf"].instrument.delta2.value = 60.36 -project.experiments["ni_pdf"].instrument.qbroad.value = 0.078 -project.experiments["ni_pdf"].instrument.setup_wavelength.value = 0.126514 -# let's limit the range of qbroad to 0.0-0.5 -project.experiments["ni_pdf"].instrument.qbroad.min = 0.0 -project.experiments["ni_pdf"].instrument.qbroad.max = 0.5 -project.experiments["ni_pdf"].instrument.spdiameter.value = 0.0 - -project.experiments['ni_pdf'].background.add(x=0.0, y=0.) -project.experiments['ni_pdf'].background.add(x=20.0, y=0.0) - -project.analysis.current_calculator = 'pdffit' - -pattern = project.analysis.calculate_pattern('ni_pdf') - - -# obtain data from PdfFit calculator object -x_data = project.experiments["ni_pdf"].datastore.pattern.x -Gobs = project.experiments["ni_pdf"].datastore.pattern.meas -Gfit = project.experiments["ni_pdf"].datastore.pattern.calc - -Gdiff = Gobs - Gfit -Gdiff_baseline = -10 - -Gdiff_show = Gdiff + Gdiff_baseline - -fig = figure() -fig.xaxis.axis_label = 'r (Å)' -fig.yaxis.axis_label = r"$$G (Å^{-2})\$$" -fig.title.text = 'Fit of nickel to x-ray experimental PDF' - -fig.scatter(x_data, Gobs, legend_label='G(r) Data', fill_alpha=0., line_color='steelblue', marker='circle') -fig.line(x_data, Gfit, legend_label='G(r) Fit', color='orangered', line_width=2) -fig.line(x_data, Gdiff_show, legend_label='G(r) Diff', color='grey', line_width=2) -show(fig) - -print(ed.section('Show all parameters')) -project.analysis.show_all_params() - -print(ed.section('Show all fittable parameters')) -project.analysis.show_fittable_params() - -print(ed.section('Select specific parameters for refinement')) -project.sample_models["Ni"].cell.length_a.free = True - -project.experiments["ni_pdf"].linked_phases['Ni'].scale.free = True - -project.experiments["ni_pdf"].instrument.qdamp.free = True -project.experiments["ni_pdf"].instrument.delta1.free = True -project.experiments["ni_pdf"].instrument.delta2.free = True -project.experiments["ni_pdf"].instrument.qbroad.free = True - -project.analysis.show_free_params() - -print(ed.section('Start fitting')) -project.analysis.fit() - -Gfit = project.experiments["ni_pdf"].datastore.pattern.calc -Gdiff = Gobs - Gfit -Gdiff_baseline = -10 - -Gdiff_show = Gdiff + Gdiff_baseline - -fig = figure() -fig.xaxis.axis_label = 'r (Å)' -fig.yaxis.axis_label = r"$$G (Å^{-2})\$$" -fig.title.text = 'Fit of nickel to x-ray experimental PDF' - -fig.scatter(x_data, Gobs, legend_label='G(r) Data', fill_alpha=0., line_color='steelblue', marker='circle') -fig.line(x_data, Gfit, legend_label='G(r) Fit', color='orangered', line_width=2) -fig.line(x_data, Gdiff_show, legend_label='G(r) Diff', color='grey', line_width=2) -show(fig) - -# # Show analysis as CIF -project.analysis.show_as_cif() From b2f6fb2a7aaaa38f6f689df19fd12fa00ef05381 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 23 Apr 2025 13:18:35 +0200 Subject: [PATCH 13/45] Adds SrFe2As2 example for single PDF fit (Fitting is not working) --- examples/data/SrFe2As2_246K.gr | 10027 +++++++++++++++++++++ examples/single-pdf-fit_SrFe2As2_246K.py | 146 + 2 files changed, 10173 insertions(+) create mode 100644 examples/data/SrFe2As2_246K.gr create mode 100644 examples/single-pdf-fit_SrFe2As2_246K.py diff --git a/examples/data/SrFe2As2_246K.gr b/examples/data/SrFe2As2_246K.gr new file mode 100644 index 00000000..eba880f7 --- /dev/null +++ b/examples/data/SrFe2As2_246K.gr @@ -0,0 +1,10027 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1 +dataformat = QA +inputfile = x0_20171023-042535__246.0K_001.chi +backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi +mode = xray +bgscale = 1.0 +composition = SrFe2As2 +outputtype = gr +qmaxinst = 25.0 +qmin = 0.4 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.7 + +[Misc] +inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d 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-0.00485805 +99.87 -0.00426555 +99.88 -0.00389928 +99.89 -0.00374983 +99.9 -0.00379591 +99.91 -0.00400551 +99.92 -0.00433758 +99.93 -0.00474566 +99.94 -0.0051684 +99.95 -0.0055508 +99.96 -0.00584026 +99.97 -0.00598828 +99.98 -0.00595282 +99.99 -0.00570027 +100 -0.00520703 diff --git a/examples/single-pdf-fit_SrFe2As2_246K.py b/examples/single-pdf-fit_SrFe2As2_246K.py new file mode 100644 index 00000000..0b879db4 --- /dev/null +++ b/examples/single-pdf-fit_SrFe2As2_246K.py @@ -0,0 +1,146 @@ +import easydiffraction as ed + +print(ed.chapter('Step 1: Create a Project')) + +# Create a new project +project = ed.Project(name='PDF_refinement') + +# Define project info +project.info.title = 'PDF refinement of SrFe2As2 from total neutron diffraction' +project.info.description = '''This project demonstrates simple refinement of +X-ray diffraction data, measured using constant wavelength instruments. +The objective is to fit the pair-distribution function of SrFe2As2.''' + +# Show project metadata +project.info.show_as_cif() + +print(ed.chapter('Step 2: Add Sample Model')) + +project.sample_models.add(name='sfa') + +project.sample_models['sfa'].space_group.name_h_m = 'I 4/m m m' + +project.sample_models['sfa'].cell.length_a = 3.93 +project.sample_models['sfa'].cell.length_c = 12.37 + +project.sample_models['sfa'].atom_sites.add(label='Sr', + type_symbol='Sr', + fract_x=0, + fract_y=0, + fract_z=0, + b_iso=0.5) +project.sample_models['sfa'].atom_sites.add(label='Fe', + type_symbol='Fe', + fract_x=0, + fract_y=0.5, + fract_z=0.25, + b_iso=0.5) +project.sample_models['sfa'].atom_sites.add(label='As', + type_symbol='As', + fract_x=0, + fract_y=0, + fract_z=0.361, + b_iso=0.5) + +print(ed.section('Show sample model as CIF')) +project.sample_models['sfa'].show_as_cif() + +print(ed.chapter('Step 3: Add Experiments (Instrument models and measured data)')) + +# Load measured data and create a new experiment +# https://gitlab.thebillingegroup.com/tutorials/uppsalaschool2019/-/blob/master/diffpy_tutorial_3/data/SrFe2As2_246K.gr +project.experiments.add(name='pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='xray', + diffraction_type='total', + data_path='examples/data/SrFe2As2_246K.gr') + +print(ed.section('Setup data plotter')) +project.plotter.show_config() +project.plotter.show_supported_engines() +project.plotter.engine = 'asciichartpy' +project.plotter.x_min = 8.0 +project.plotter.x_max = 9.5 +#project.plotter_config.engine = 'plotly' +#project.plotter_config.x_min = 2 +#project.plotter_config.x_max = 50 + +print(ed.section('Show measured data')) +project.plot_meas(expt_name='pdf') + +print(ed.section('Modify experimental parameters')) + +# Instrument parameters +project.experiments['pdf'].instrument.setup_wavelength = 0.1 + +#project.experiments['pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. +#project.experiments['pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. Implemented, but will not be needed, when excluded regions are implemented. + +# Currently instrumental parameters, but need to be moved to the peak profile class. +project.experiments['pdf'].instrument.qdamp = 0.0349 # Instrumental Q-resolution factor +project.experiments['pdf'].instrument.delta1 = 1.6 # 1/R peak sharpening factor +project.experiments['pdf'].instrument.delta2 = 0 # (1/R^2) sharpening factor +project.experiments['pdf'].instrument.qbroad = 0.0176 # Quadratic peak broadening factor +project.experiments['pdf'].instrument.spdiameter = 0 # Diameter value for the spherical particle PDF correction + +# Add a background. Not needed for PDF? +project.experiments['pdf'].background.add(x=0, y=0.0) +project.experiments['pdf'].background.add(x=50, y=0.0) + +# Link sample model (defined in the previous step) to the experiment +project.experiments['pdf'].linked_phases.add(id='sfa', scale=1.0) + +# Show experiment as CIF +project.experiments['pdf'].show_as_cif() + +print(ed.chapter('Step 4: Analysis')) + +print(ed.section('Set calculator')) +project.analysis.show_supported_calculators() # Need to hide the ones not suitable for PDF +project.analysis.show_current_calculator() +project.analysis.current_calculator = 'pdffit' + +print(ed.section('Show calculated data')) +project.plot_calc(expt_name='pdf') + +print(ed.section('Show calculated vs measured data')) +project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) + +print(ed.section('Show all parameters')) +project.analysis.show_all_params() + +print(ed.section('Show all fittable parameters')) +project.analysis.show_fittable_params() + +print(ed.section('Show only free parameters')) +project.analysis.show_free_params() + +print(ed.section('Show how to access parameters in the code')) +project.analysis.how_to_access_parameters(show_description=False) + +print(ed.section('Select specific parameters for fitting')) +# Sample model parameters +project.sample_models['sfa'].cell.length_a.free = True +project.sample_models['sfa'].cell.length_c.free = True +project.sample_models['sfa'].atom_sites['Sr'].b_iso.free = True +project.sample_models['sfa'].atom_sites['Fe'].b_iso.free = True +project.sample_models['sfa'].atom_sites['As'].b_iso.free = True +project.sample_models['sfa'].atom_sites['As'].fract_z.free = True +# Experimental parameters +project.experiments['pdf'].linked_phases['sfa'].scale.free = True +project.experiments['pdf'].instrument.delta2.free = True +# Show free parameters after selection +project.analysis.show_free_params() + +print(ed.section('Start fitting')) +project.analysis.fit() + +print(ed.section('Show data charts after fitting')) +project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) + +# Show analysis as CIF +project.analysis.show_as_cif() + +print(ed.chapter('Step 5: Summary')) +project.summary.show_report() From 7dab79ac8ef98ea17de38af40d27dd29f6dfbad8 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Thu, 24 Apr 2025 11:23:57 +0200 Subject: [PATCH 14/45] Renames diffraction_type to scattering_type, as more commonly used --- examples/single-pdf-fit_NaCl.py | 2 +- src/easydiffraction/core/constants.py | 2 +- .../experiments/components/experiment_type.py | 13 +++++++------ .../experiments/components/instrument.py | 14 +++++++------- src/easydiffraction/experiments/experiment.py | 18 +++++++++--------- src/easydiffraction/experiments/experiments.py | 12 ++++++------ 6 files changed, 31 insertions(+), 30 deletions(-) diff --git a/examples/single-pdf-fit_NaCl.py b/examples/single-pdf-fit_NaCl.py index 8b4d6e9f..6a7c88fd 100644 --- a/examples/single-pdf-fit_NaCl.py +++ b/examples/single-pdf-fit_NaCl.py @@ -47,7 +47,7 @@ sample_form='powder', beam_mode='constant wavelength', radiation_probe='xray', - diffraction_type='total', + scattering_type='total', data_path='examples/data/NaCl.gr') print(ed.section('Setup data plotter')) diff --git a/src/easydiffraction/core/constants.py b/src/easydiffraction/core/constants.py index 287e9c00..ed302a49 100644 --- a/src/easydiffraction/core/constants.py +++ b/src/easydiffraction/core/constants.py @@ -4,4 +4,4 @@ DEFAULT_RADIATION_PROBE = "neutron" DEFAULT_PEAK_PROFILE_TYPE = "pseudo-voigt" DEFAULT_BACKGROUND_TYPE = "line-segment" -DEFAULT_DIFFRACTION_TYPE = "conventional" # or 'Bragg'? +DEFAULT_SCATTERING_TYPE = "bragg" diff --git a/src/easydiffraction/experiments/components/experiment_type.py b/src/easydiffraction/experiments/components/experiment_type.py index 0a256902..61673dce 100644 --- a/src/easydiffraction/experiments/components/experiment_type.py +++ b/src/easydiffraction/experiments/components/experiment_type.py @@ -9,7 +9,7 @@ def __init__(self, sample_form: str, beam_mode: str, radiation_probe: str, - diffraction_type: str = None): + scattering_type: str = None): super().__init__() self.sample_form: Descriptor = Descriptor( @@ -30,11 +30,12 @@ def __init__(self, cif_name="radiation_probe", description="Specifies whether the measurement uses neutrons or X-rays" ) - self.diffraction_type: Descriptor = Descriptor( - value=diffraction_type, - name="diffraction_type", - cif_name="diffraction_type", - description="Specifies the type of diffraction experiment performed: standard (for Bragg) or total (for PDF)" + self.scattering_type: Descriptor = Descriptor( + value=scattering_type, + name="scattering_type", + cif_name="scattering_type", + description="Specifies whether the experiment uses Bragg scattering (for conventional structure refinement) or " + "total scattering (for pair distribution function analysis - PDF)" ) self._locked = True # Lock further attribute additions diff --git a/src/easydiffraction/experiments/components/instrument.py b/src/easydiffraction/experiments/components/instrument.py index 8951b03a..b9a8cff0 100644 --- a/src/easydiffraction/experiments/components/instrument.py +++ b/src/easydiffraction/experiments/components/instrument.py @@ -3,7 +3,7 @@ Component ) from easydiffraction.core.constants import (DEFAULT_BEAM_MODE, - DEFAULT_DIFFRACTION_TYPE) + DEFAULT_SCATTERING_TYPE) class InstrumentBase(Component): @property @@ -160,11 +160,11 @@ def __init__(self): class InstrumentFactory: _supported = { "constant wavelength": { - "conventional": ConstantWavelengthInstrument, + "bragg": ConstantWavelengthInstrument, "total" : PDFCWInstrument, }, "time-of-flight": { - "conventional": TimeOfFlightInstrument, + "bragg": TimeOfFlightInstrument, "total" : PDFTOFInstrument, } } @@ -172,20 +172,20 @@ class InstrumentFactory: @classmethod def create(cls, beam_mode=DEFAULT_BEAM_MODE, - diffraction_type=DEFAULT_DIFFRACTION_TYPE): + scattering_type=DEFAULT_SCATTERING_TYPE): if beam_mode not in cls._supported: supported = list(cls._supported.keys()) raise ValueError( f"Unsupported beam mode: '{beam_mode}'.\n " f"Supported beam modes are: {supported}" ) - if diffraction_type not in cls._supported[beam_mode]: + if scattering_type not in cls._supported[beam_mode]: supported = list(cls._supported[beam_mode].keys()) raise ValueError( - f"Unsupported diffraction type: '{diffraction_type}'.\n " + f"Unsupported diffraction type: '{scattering_type}'.\n " f"Supported diffraction types for {beam_mode} are: {supported}" ) - instrument_class = cls._supported[beam_mode][diffraction_type] + instrument_class = cls._supported[beam_mode][scattering_type] instance = instrument_class() return instance \ No newline at end of file diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index d5153863..83e80626 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -20,7 +20,7 @@ DEFAULT_RADIATION_PROBE, DEFAULT_PEAK_PROFILE_TYPE, DEFAULT_BACKGROUND_TYPE, - DEFAULT_DIFFRACTION_TYPE + DEFAULT_SCATTERING_TYPE ) @@ -33,7 +33,7 @@ def __init__(self, self.name = name self.type = type self.instrument = InstrumentFactory.create(beam_mode=self.type.beam_mode.value, - diffraction_type=self.type.diffraction_type.value) + scattering_type=self.type.scattering_type.value) self.datastore = DatastoreFactory.create(sample_form=self.type.sample_form.value, experiment=self) @@ -357,11 +357,11 @@ class ExperimentFactory: _supported = { "powder": { - "conventional": PowderExperiment, + "bragg": PowderExperiment, "total": PDFExperiment, }, "single crystal": { - "conventional": SingleCrystalExperiment, + "bragg": SingleCrystalExperiment, "total": PDFExperiment,} } @classmethod @@ -370,15 +370,15 @@ def create(cls, sample_form: DEFAULT_SAMPLE_FORM, beam_mode: DEFAULT_BEAM_MODE, radiation_probe: DEFAULT_RADIATION_PROBE, - diffraction_type: DEFAULT_DIFFRACTION_TYPE, + scattering_type: DEFAULT_SCATTERING_TYPE, ) -> BaseExperiment: # TODO: Add checks for expt_type and expt_class expt_type = ExperimentType(sample_form=sample_form, beam_mode=beam_mode, radiation_probe=radiation_probe, - diffraction_type=diffraction_type) + scattering_type=scattering_type) - expt_class = cls._supported[sample_form][diffraction_type] + expt_class = cls._supported[sample_form][scattering_type] instance = expt_class(name=name, type=expt_type) return instance @@ -391,14 +391,14 @@ def Experiment(name: str, sample_form: str = DEFAULT_SAMPLE_FORM, beam_mode: str = DEFAULT_BEAM_MODE, radiation_probe: str = DEFAULT_RADIATION_PROBE, - diffraction_type: str = DEFAULT_DIFFRACTION_TYPE, + scattering_type: str = DEFAULT_SCATTERING_TYPE, data_path: str = None): experiment = ExperimentFactory.create( name=name, sample_form=sample_form, beam_mode=beam_mode, radiation_probe=radiation_probe, - diffraction_type=diffraction_type + scattering_type=scattering_type ) experiment._load_ascii_data_to_experiment(data_path) return experiment diff --git a/src/easydiffraction/experiments/experiments.py b/src/easydiffraction/experiments/experiments.py index 8d97d0c6..420bcc80 100644 --- a/src/easydiffraction/experiments/experiments.py +++ b/src/easydiffraction/experiments/experiments.py @@ -24,7 +24,7 @@ def add( sample_form=None, beam_mode=None, radiation_probe=None, - diffraction_type=None, + scattering_type=None, cif_path=None, cif_str=None, data_path=None @@ -32,8 +32,8 @@ def add( """ Add a new experiment to the collection. """ - if diffraction_type is None: - diffraction_type = "conventional" + if scattering_type is None: + scattering_type = "bragg" if experiment: self._add_prebuilt_experiment(experiment) elif cif_path: @@ -46,7 +46,7 @@ def add( sample_form=sample_form, beam_mode=beam_mode, radiation_probe=radiation_probe, - diffraction_type=diffraction_type, + scattering_type=scattering_type, data_path=data_path ) else: @@ -70,7 +70,7 @@ def _add_from_data_path(self, sample_form, beam_mode, radiation_probe, - diffraction_type, + scattering_type, data_path): """ Load an experiment from raw data ASCII file. @@ -83,7 +83,7 @@ def _add_from_data_path(self, sample_form=sample_form, beam_mode=beam_mode, radiation_probe=radiation_probe, - diffraction_type=diffraction_type + scattering_type=scattering_type ) experiment._load_ascii_data_to_experiment(data_path) self._experiments[experiment.name] = experiment From 10b9ea99a22ed067893623665cf7f3938ff17985 Mon Sep 17 00:00:00 2001 From: rozyczko Date: Thu, 24 Apr 2025 12:58:28 +0200 Subject: [PATCH 15/45] np.Inf -> np.inf in numpy2 --- src/easydiffraction/plotting/plotters/plotter_base.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/easydiffraction/plotting/plotters/plotter_base.py b/src/easydiffraction/plotting/plotters/plotter_base.py index 45148254..932d84a4 100644 --- a/src/easydiffraction/plotting/plotters/plotter_base.py +++ b/src/easydiffraction/plotting/plotters/plotter_base.py @@ -3,8 +3,8 @@ DEFAULT_HEIGHT = 9 DEFAULT_ENGINE = 'asciichartpy' -DEFAULT_MIN = -np.Inf -DEFAULT_MAX = np.Inf +DEFAULT_MIN = -np.inf +DEFAULT_MAX = np.inf SERIES_CONFIG = dict( calc=dict( From a0bbf5031605b1e5828c6021430dbd9d038ee737 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 25 Apr 2025 11:21:14 +0200 Subject: [PATCH 16/45] Ensures peak broadening parameters are only printed if they exist --- src/easydiffraction/summary.py | 26 ++++++++++++++------------ 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/src/easydiffraction/summary.py b/src/easydiffraction/summary.py index cc83fd0a..d879afc1 100644 --- a/src/easydiffraction/summary.py +++ b/src/easydiffraction/summary.py @@ -95,18 +95,20 @@ def show_report(self): print(expt.peak_profile_type) if hasattr(expt, 'peak'): - print(paragraph("Peak broadening (Gaussian)")) - print(tabulate([ - ["U", expt.peak.broad_gauss_u.value], - ["V", expt.peak.broad_gauss_v.value], - ["W", expt.peak.broad_gauss_w.value] - ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) - - print(paragraph("Peak broadening (Lorentzian)")) - print(tabulate([ - ["X", expt.peak.broad_lorentz_x.value], - ["Y", expt.peak.broad_lorentz_y.value] - ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) + if hasattr(expt.peak, 'broad_gauss_u'): + print(paragraph("Peak broadening (Gaussian)")) + print(tabulate([ + ["U", expt.peak.broad_gauss_u.value], + ["V", expt.peak.broad_gauss_v.value], + ["W", expt.peak.broad_gauss_w.value] + ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) + + if hasattr(expt.peak, 'broad_lorentz_x'): + print(paragraph("Peak broadening (Lorentzian)")) + print(tabulate([ + ["X", expt.peak.broad_lorentz_x.value], + ["Y", expt.peak.broad_lorentz_y.value] + ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) # ------------------------------------------ print(section("Fitting")) From 21ddf6c29412e94f2a783cbbd591cc60c456e97b Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 25 Apr 2025 11:22:25 +0200 Subject: [PATCH 17/45] Moves PDF-related parameters from Instrument to Peak --- .../analysis/calculators/calculator_base.py | 4 +- .../analysis/calculators/calculator_pdffit.py | 19 +-- src/easydiffraction/core/constants.py | 10 +- .../experiments/components/experiment_type.py | 2 +- .../experiments/components/instrument.py | 124 ++++++---------- .../experiments/components/peak.py | 105 +++++++++++--- src/easydiffraction/experiments/experiment.py | 134 +++++++++++++----- 7 files changed, 244 insertions(+), 154 deletions(-) diff --git a/src/easydiffraction/analysis/calculators/calculator_base.py b/src/easydiffraction/analysis/calculators/calculator_base.py index 5c2d52d4..597f9450 100644 --- a/src/easydiffraction/analysis/calculators/calculator_base.py +++ b/src/easydiffraction/analysis/calculators/calculator_base.py @@ -60,7 +60,9 @@ def calculate_pattern(self, y_calc_scaled += sample_model_y_calc_scaled # Calculate background contribution - y_bkg = experiment.background.calculate(x_data) + y_bkg = np.zeros_like(x_data) + if hasattr(experiment, 'background'): + y_bkg = experiment.background.calculate(x_data) experiment.datastore.pattern.bkg = y_bkg # Calculate total pattern diff --git a/src/easydiffraction/analysis/calculators/calculator_pdffit.py b/src/easydiffraction/analysis/calculators/calculator_pdffit.py index 1785a663..ed8daa7b 100644 --- a/src/easydiffraction/analysis/calculators/calculator_pdffit.py +++ b/src/easydiffraction/analysis/calculators/calculator_pdffit.py @@ -80,16 +80,11 @@ def _calculate_single_model_pattern(self, # Set the radiation probe for PDFfit radiation_probe = experiment.type.radiation_probe.value[0].upper() - # Set instrument parameters + # Set some peak-related parameters calculator.setvar('pscale', experiment.linked_phases[sample_model.name].scale.value) - calculator.setvar('delta1', experiment.instrument.delta1.value) - calculator.setvar('delta2', experiment.instrument.delta2.value) - calculator.setvar('spdiameter', experiment.instrument.spdiameter.value) - - # Extract other experiment-related parameters - qmax = experiment.instrument.qmax.value - qdamp = experiment.instrument.qdamp.value - qbroad = experiment.instrument.qbroad.value + calculator.setvar('delta1', experiment.peak.sharp_delta_1.value) + calculator.setvar('delta2', experiment.peak.sharp_delta_2.value) + calculator.setvar('spdiameter', experiment.peak.damp_particle_diameter.value) # Data pattern = experiment.datastore.pattern @@ -98,13 +93,13 @@ def _calculate_single_model_pattern(self, # Assign the data to the PDFfit calculator calculator.read_data_lists(radiation_probe, - qmax, - qdamp, + 50, # Temporary value for qmax + experiment.peak.damp_q.value, x, y_noise) # qbroad must be set after read_data_string - calculator.setvar('qbroad', qbroad) + calculator.setvar('qbroad', experiment.peak.broad_q.value) # ----------------- # Calculate pattern diff --git a/src/easydiffraction/core/constants.py b/src/easydiffraction/core/constants.py index ed302a49..bade09d5 100644 --- a/src/easydiffraction/core/constants.py +++ b/src/easydiffraction/core/constants.py @@ -2,6 +2,14 @@ DEFAULT_SAMPLE_FORM = "powder" DEFAULT_BEAM_MODE = "constant wavelength" DEFAULT_RADIATION_PROBE = "neutron" -DEFAULT_PEAK_PROFILE_TYPE = "pseudo-voigt" DEFAULT_BACKGROUND_TYPE = "line-segment" DEFAULT_SCATTERING_TYPE = "bragg" +DEFAULT_PEAK_PROFILE_TYPE = { + "bragg": { + "constant wavelength": "pseudo-voigt", + "time-of-flight": "pseudo-voigt" + }, + "total": { + "constant wavelength": "gaussian-damped-sinc" + } +} diff --git a/src/easydiffraction/experiments/components/experiment_type.py b/src/easydiffraction/experiments/components/experiment_type.py index 61673dce..dec5fbdc 100644 --- a/src/easydiffraction/experiments/components/experiment_type.py +++ b/src/easydiffraction/experiments/components/experiment_type.py @@ -9,7 +9,7 @@ def __init__(self, sample_form: str, beam_mode: str, radiation_probe: str, - scattering_type: str = None): + scattering_type: str): super().__init__() self.sample_form: Descriptor = Descriptor( diff --git a/src/easydiffraction/experiments/components/instrument.py b/src/easydiffraction/experiments/components/instrument.py index b9a8cff0..01fd4605 100644 --- a/src/easydiffraction/experiments/components/instrument.py +++ b/src/easydiffraction/experiments/components/instrument.py @@ -2,8 +2,10 @@ Parameter, Component ) -from easydiffraction.core.constants import (DEFAULT_BEAM_MODE, - DEFAULT_SCATTERING_TYPE) +from easydiffraction.core.constants import ( + DEFAULT_SCATTERING_TYPE, + DEFAULT_BEAM_MODE +) class InstrumentBase(Component): @property @@ -90,102 +92,58 @@ def __init__(self, self._locked = True # Lock further attribute additions -class PDFInstrumentMixin(): - def _add_instrument_parameters(self): - qmax = Parameter( - value=0.0, - name="qmax", - cif_name="pdf_qmax", - units="", - description="Q-value cutoff for PDF calculation" - ) - self.add_attribute("qmax", qmax) - - qdamp = Parameter( - value=0.0, - name="qdamp", - cif_name="pdf_qdamp", - units="", - description="Instrumental Q-resolution factor" - ) - self.add_attribute("qdamp", qdamp) - delta1 = Parameter( - value=0.0, - name="delta1", - cif_name="pdf_delta1", - units="", - description="1/R peak sharpening factor" - ) - self.add_attribute("delta1", delta1) - delta2 = Parameter( - value=0.0, - name="delta2", - cif_name="pdf_delta2", - units="", - description="(1/R^2) sharpening factor" - ) - self.add_attribute("delta2", delta2) - - qbroad = Parameter( - value=0.0, - name="qbroad", - cif_name="pdf_qbroad", - units="", - description="Quadratic peak broadening factor" - ) - self.add_attribute("qbroad", qbroad) - spdiameter = Parameter( - value=0.0, - name="spdiameter", - cif_name="pdf_spdiameter", - units="", - description="Diameter value for the spherical particle PDF correction" - ) - self.add_attribute("spdiameter", spdiameter) -class PDFCWInstrument(ConstantWavelengthInstrument, PDFInstrumentMixin): - _description = "Pair-Distribution Function (PDF) instrument with constant wavelength" - def __init__(self): +# TODO: This is a specific instrument, but rather processed data from +# ConstantWavelengthInstrument. So, we should think of a better design. +# 'calib_twotheta_offset' is not a proper parameter name here, but +# need to check if zero offset is used for PDF. +class PairDistributionFunctionConstantWavelengthInstrument(InstrumentBase): + def __init__(self, + setup_wavelength=1.5406): super().__init__() - self._add_instrument_parameters() - self._locked = True # Lock further attribute additions -class PDFTOFInstrument(TimeOfFlightInstrument, PDFInstrumentMixin): - _description = "Pair-Distribution Function (PDF) instrument with time-of-flight" - def __init__(self): - super().__init__() - self._add_instrument_parameters() + self.setup_wavelength = Parameter( + value=setup_wavelength, + name="wavelength", + cif_name="wavelength", + units="Å", + description="Incident neutron or X-ray wavelength" + ) + self._locked = True # Lock further attribute additions + class InstrumentFactory: _supported = { - "constant wavelength": { - "bragg": ConstantWavelengthInstrument, - "total" : PDFCWInstrument, + "bragg": { + "constant wavelength": ConstantWavelengthInstrument, + "time-of-flight": TimeOfFlightInstrument, }, - "time-of-flight": { - "bragg": TimeOfFlightInstrument, - "total" : PDFTOFInstrument, + "total": { + "constant wavelength": PairDistributionFunctionConstantWavelengthInstrument, } } @classmethod def create(cls, - beam_mode=DEFAULT_BEAM_MODE, - scattering_type=DEFAULT_SCATTERING_TYPE): - if beam_mode not in cls._supported: - supported = list(cls._supported.keys()) + scattering_type=DEFAULT_SCATTERING_TYPE, + beam_mode=DEFAULT_BEAM_MODE): + + supported_scattering_types = list(cls._supported.keys()) + if scattering_type not in supported_scattering_types: raise ValueError( - f"Unsupported beam mode: '{beam_mode}'.\n " - f"Supported beam modes are: {supported}" + f"Unsupported scattering type: '{scattering_type}'.\n " + f"Supported scattering types: {supported_scattering_types}" ) - if scattering_type not in cls._supported[beam_mode]: - supported = list(cls._supported[beam_mode].keys()) + + supported_beam_modes = list(cls._supported[scattering_type].keys()) + if beam_mode not in supported_beam_modes: raise ValueError( - f"Unsupported diffraction type: '{scattering_type}'.\n " - f"Supported diffraction types for {beam_mode} are: {supported}" + f"Unsupported beam mode: '{beam_mode}' for scattering type: '{scattering_type}'.\n " + f"Supported beam modes: {supported_beam_modes}" ) - instrument_class = cls._supported[beam_mode][scattering_type] - instance = instrument_class() - return instance \ No newline at end of file + instrument_class = cls._supported[scattering_type][beam_mode] + instrument_obj = instrument_class() + + return instrument_obj diff --git a/src/easydiffraction/experiments/components/peak.py b/src/easydiffraction/experiments/components/peak.py index 4a0ddbd3..6cd62f7e 100644 --- a/src/easydiffraction/experiments/components/peak.py +++ b/src/easydiffraction/experiments/components/peak.py @@ -3,6 +3,7 @@ Component ) from easydiffraction.core.constants import ( + DEFAULT_SCATTERING_TYPE, DEFAULT_BEAM_MODE, DEFAULT_PEAK_PROFILE_TYPE ) @@ -175,6 +176,45 @@ def _add_ikeda_carpenter_asymmetry(self): ) +class PairDistributionFunctionBroadeningMixin: + def _add_pair_distribution_function_broadening(self): + self.damp_q = Parameter( + value=0.0, + name="damp_q", + cif_name="damp_q", + units="", + description="Instrumental Q-resolution damping factor (affects high-r PDF peak amplitude)" + ) + self.broad_q = Parameter( + value=0.0, + name="broad_q", + cif_name="broad_q", + units="", + description="Quadratic PDF peak broadening coefficient (thermal and model uncertainty contribution)" + ) + self.sharp_delta_1 = Parameter( + value=0.0, + name="sharp_delta_1", + cif_name="sharp_delta_1", + units="", + description="PDF peak sharpening coefficient (1/r dependence)" + ) + self.sharp_delta_2 = Parameter( + value=0.0, + name="sharp_delta_2", + cif_name="sharp_delta_2", + units="", + description="PDF peak sharpening coefficient (1/r² dependence)" + ) + self.damp_particle_diameter = Parameter( + value=0.0, + name="damp_particle_diameter", + cif_name="damp_particle_diameter", + units="", + description="Particle diameter for spherical envelope damping correction in PDF" + ) + + # --- Base peak class --- class PeakBase(Component): @property @@ -264,41 +304,66 @@ def __init__(self): self._locked = True # Lock further attribute additions +class PairDistributionFunctionGaussianDampedSinc(PeakBase, + PairDistributionFunctionBroadeningMixin): + _description = "Gaussian-damped sinc PDF profile" + def __init__(self): + super().__init__() + self._add_pair_distribution_function_broadening() + self._locked = True # Lock further attribute additions + + # --- Peak factory --- class PeakFactory: _supported = { - "constant wavelength": { - "pseudo-voigt": ConstantWavelengthPseudoVoigt, - "split pseudo-voigt": ConstantWavelengthSplitPseudoVoigt, - "thompson-cox-hastings": ConstantWavelengthThompsonCoxHastings + "bragg": { + "constant wavelength": { + "pseudo-voigt": ConstantWavelengthPseudoVoigt, + "split pseudo-voigt": ConstantWavelengthSplitPseudoVoigt, + "thompson-cox-hastings": ConstantWavelengthThompsonCoxHastings + }, + "time-of-flight": { + "pseudo-voigt": TimeOfFlightPseudoVoigt, + "ikeda-carpenter": TimeOfFlightIkedaCarpenter, + "pseudo-voigt * ikeda-carpenter": TimeOfFlightPseudoVoigtIkedaCarpenter, + "pseudo-voigt * back-to-back": TimeOfFlightPseudoVoigtBackToBackExponential + } }, - "time-of-flight": { - "pseudo-voigt": TimeOfFlightPseudoVoigt, - "ikeda-carpenter": TimeOfFlightIkedaCarpenter, - "pseudo-voigt * ikeda-carpenter": TimeOfFlightPseudoVoigtIkedaCarpenter, - "pseudo-voigt * back-to-back": TimeOfFlightPseudoVoigtBackToBackExponential + "total": { + "constant wavelength": { + "gaussian-damped-sinc": PairDistributionFunctionGaussianDampedSinc + } } } @classmethod def create(cls, + scattering_type=DEFAULT_SCATTERING_TYPE, beam_mode=DEFAULT_BEAM_MODE, - profile_type=DEFAULT_PEAK_PROFILE_TYPE): - if beam_mode not in cls._supported: - supported_beam_modes = list(cls._supported.keys()) + profile_type=DEFAULT_PEAK_PROFILE_TYPE[DEFAULT_SCATTERING_TYPE][DEFAULT_BEAM_MODE]): + supported_scattering_types = list(cls._supported.keys()) + if scattering_type not in supported_scattering_types: raise ValueError( - f"Unsupported beam mode: '{beam_mode}'.\n " - f"Supported beam modes are: {supported_beam_modes}" + f"Unsupported scattering type: '{scattering_type}'.\n " + f"Supported scattering types: {supported_scattering_types}" ) - supported_types = cls._supported[beam_mode] + supported_beam_modes = list(cls._supported[scattering_type].keys()) + if beam_mode not in supported_beam_modes: + raise ValueError( + f"Unsupported beam mode: '{beam_mode}' for scattering type: '{scattering_type}'.\n " + f"Supported beam modes: {supported_beam_modes}" + ) - if profile_type is not None and profile_type not in supported_types: + supported_profile_types = list(cls._supported[scattering_type][beam_mode].keys()) + if profile_type not in supported_profile_types: raise ValueError( - f"Unsupported profile type '{profile_type}' for mode '{beam_mode}'.\n" - f"Supported profiles are: {list(supported_types.keys())}" + f"Unsupported profile type '{profile_type}' for beam mode '{beam_mode}'.\n" + f"Supported profile types: {supported_profile_types}" ) - peak_class = cls._supported[beam_mode][profile_type] - return peak_class() \ No newline at end of file + peak_class = cls._supported[scattering_type][beam_mode][profile_type] + peak_obj = peak_class() + + return peak_obj diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index 83e80626..ec78f689 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -32,10 +32,12 @@ def __init__(self, type: ExperimentType): self.name = name self.type = type - self.instrument = InstrumentFactory.create(beam_mode=self.type.beam_mode.value, - scattering_type=self.type.scattering_type.value) - self.datastore = DatastoreFactory.create(sample_form=self.type.sample_form.value, - experiment=self) + self.instrument = InstrumentFactory.create( + scattering_type=self.type.scattering_type.value, + beam_mode=self.type.beam_mode.value) + self.datastore = DatastoreFactory.create( + sample_form=self.type.sample_form.value, + experiment=self) def as_cif(self, max_points=None): """ @@ -129,9 +131,13 @@ def __init__(self, type: ExperimentType): super().__init__(name=name, type=type) - self._peak_profile_type = DEFAULT_PEAK_PROFILE_TYPE + + self._peak_profile_type = DEFAULT_PEAK_PROFILE_TYPE[self.type.scattering_type.value][self.type.beam_mode.value] self._background_type = DEFAULT_BACKGROUND_TYPE - self.peak = PeakFactory.create(beam_mode=self.type.beam_mode.value) + self.peak = PeakFactory.create( + scattering_type=self.type.scattering_type.value, + beam_mode=self.type.beam_mode.value, + profile_type=self._peak_profile_type) self.linked_phases = LinkedPhases() self.background = BackgroundFactory.create() @@ -172,14 +178,16 @@ def peak_profile_type(self): @peak_profile_type.setter def peak_profile_type(self, new_type: str): - if new_type not in PeakFactory._supported[self.type.beam_mode.value]: - supported_types = list(PeakFactory._supported[self.type.beam_mode.value].keys()) + if new_type not in PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value]: + supported_types = list(PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value].keys()) print(warning(f"Unsupported peak profile '{new_type}'")) print(f'Supported peak profiles: {supported_types}') print(f"For more information, use 'show_supported_peak_profile_types()'") return - self.peak = PeakFactory.create(beam_mode=self.type.beam_mode.value, - profile_type=new_type) + self.peak = PeakFactory.create( + scattering_type=self.type.scattering_type.value, + beam_mode=self.type.beam_mode.value, + profile_type=new_type) self._peak_profile_type = new_type print(paragraph(f"Peak profile type for experiment '{self.name}' changed to")) print(new_type) @@ -188,7 +196,7 @@ def show_supported_peak_profile_types(self): header = ["Peak profile type", "Description"] table_data = [] - for name, config in PeakFactory._supported[self.type.beam_mode.value].items(): + for name, config in PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value].items(): description = getattr(config, '_description', 'No description provided.') table_data.append([name, description]) @@ -245,20 +253,10 @@ def show_current_background_type(self): print(paragraph("Current background type")) print(self.background_type) -class SingleCrystalExperiment(BaseExperiment): - """Powder experiment class with specific attributes.""" - - def __init__(self, - name: str, - type: ExperimentType): - super().__init__(name=name, - type=type) - self.linked_crystal = None - - def show_meas_chart(self): - print('Showing measured data chart is not implemented yet.') - -class PDFExperiment(BaseExperiment): +# TODO: Refactor this class to reuse PowderExperiment +# TODO: This is not a specific experiment, but rather processed data from +# PowderExperiment. So, we should think of a better design. +class PairDistributionFunctionExperiment(BaseExperiment): """PDF experiment class with specific attributes.""" def __init__(self, @@ -267,9 +265,13 @@ def __init__(self, super().__init__(name=name, type=type) + self._peak_profile_type = DEFAULT_PEAK_PROFILE_TYPE[self.type.scattering_type.value][self.type.beam_mode.value] self._background_type = DEFAULT_BACKGROUND_TYPE + self.peak = PeakFactory.create( + scattering_type=self.type.scattering_type.value, + beam_mode=self.type.beam_mode.value, + profile_type=self._peak_profile_type) self.linked_phases = LinkedPhases() - self.background = BackgroundFactory.create() def _load_ascii_data_to_experiment(self, data_path): """ @@ -313,6 +315,48 @@ def _load_ascii_data_to_experiment(self, data_path): print(paragraph("Data loaded successfully")) print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}") + @property + def peak_profile_type(self): + return self._peak_profile_type + + @peak_profile_type.setter + def peak_profile_type(self, new_type: str): + if new_type not in PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value]: + supported_types = list(PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value].keys()) + print(warning(f"Unsupported peak profile '{new_type}'")) + print(f'Supported peak profiles: {supported_types}') + print(f"For more information, use 'show_supported_peak_profile_types()'") + return + self.peak = PeakFactory.create( + scattering_type=self.type.scattering_type.value, + beam_mode=self.type.beam_mode.value, + profile_type=new_type) + self._peak_profile_type = new_type + print(paragraph(f"Peak profile type for experiment '{self.name}' changed to")) + print(new_type) + + def show_supported_peak_profile_types(self): + header = ["Peak profile type", "Description"] + table_data = [] + + for name, config in PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value].items(): + description = getattr(config, '_description', 'No description provided.') + table_data.append([name, description]) + + print(paragraph("Supported peak profile types")) + print(tabulate.tabulate( + table_data, + headers=header, + tablefmt="fancy_outline", + numalign="left", + stralign="left", + showindex=False + )) + + def show_current_peak_profile_type(self): + print(paragraph("Current peak profile type")) + print(self.peak_profile_type) + @property def background_type(self): return self._background_type @@ -352,18 +396,34 @@ def show_current_background_type(self): print(paragraph("Current background type")) print(self.background_type) + +class SingleCrystalExperiment(BaseExperiment): + """Powder experiment class with specific attributes.""" + + def __init__(self, + name: str, + type: ExperimentType): + super().__init__(name=name, + type=type) + self.linked_crystal = None + + def show_meas_chart(self): + print('Showing measured data chart is not implemented yet.') + + class ExperimentFactory: """Creates Experiment instances with only relevant attributes.""" _supported = { - "powder": { - "bragg": PowderExperiment, - "total": PDFExperiment, - }, - "single crystal": { - "bragg": SingleCrystalExperiment, - "total": PDFExperiment,} + "bragg": { + "powder": PowderExperiment, + "single crystal": SingleCrystalExperiment, + }, + "total": { + "powder": PairDistributionFunctionExperiment, + } } + @classmethod def create(cls, name: str, @@ -372,15 +432,17 @@ def create(cls, radiation_probe: DEFAULT_RADIATION_PROBE, scattering_type: DEFAULT_SCATTERING_TYPE, ) -> BaseExperiment: + # TODO: Add checks for expt_type and expt_class expt_type = ExperimentType(sample_form=sample_form, beam_mode=beam_mode, radiation_probe=radiation_probe, scattering_type=scattering_type) - expt_class = cls._supported[sample_form][scattering_type] - instance = expt_class(name=name, type=expt_type) - return instance + expt_class = cls._supported[scattering_type][sample_form] + expt_obj = expt_class(name=name, type=expt_type) + + return expt_obj # User exposed API for convenience From 8f388bda0cccae19675663f4ac36530c8985e761 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 25 Apr 2025 11:36:49 +0200 Subject: [PATCH 18/45] Fixes all examples to follow new API. Adds PDF functional test --- examples/joint-fit_basic-usage.py | 32 ++-- examples/single-fit_basic-usage.py | 16 +- examples/single-pdf-fit_NaCl.py | 43 +++-- examples/single-pdf-fit_SrFe2As2_246K.py | 48 +++-- .../fitting/test_fit-with-constraints.py | 2 +- .../fitting/test_fit-with-symmetry.py | 10 +- .../fitting/test_joint-fit.py | 32 ++-- .../fitting/test_single-fit.py | 165 ++++++++++++++++-- 8 files changed, 241 insertions(+), 107 deletions(-) diff --git a/examples/joint-fit_basic-usage.py b/examples/joint-fit_basic-usage.py index 80fbe376..e0fc3ce5 100644 --- a/examples/joint-fit_basic-usage.py +++ b/examples/joint-fit_basic-usage.py @@ -123,8 +123,8 @@ project.experiments.show_names() # Show measured data -project.experiments['npd'].show_meas_chart(x_min=62, x_max=66) -project.experiments['xrd'].show_meas_chart(x_min=26, x_max=28) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) # Modify experimental parameters for the neutron diffraction experiment project.experiments['npd'].instrument.setup_wavelength = 1.91 @@ -174,12 +174,12 @@ project.analysis.current_calculator = 'crysfml' print(ed.section('Show calculated data')) -project.analysis.show_calc_chart(expt_name='npd', x_min=62, x_max=66) -project.analysis.show_calc_chart(expt_name='xrd', x_min=26, x_max=28) +project.plot_calc(expt_name='npd', x_min=62, x_max=66) +project.plot_calc(expt_name='xrd', x_min=26, x_max=28) print(ed.section('Show calculated vs measured data')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) # The following background represents the baseline noise in the diffraction data. @@ -214,8 +214,8 @@ project.experiments['xrd'].show_as_cif() print(ed.section('Show data chart including a background')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) # 1. All parameters include both # * Descriptors (not subject to fitting), such as space group names, etc. @@ -261,8 +261,8 @@ project.analysis.fit() print(ed.section('Show data charts after fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) print(ed.section('Change minimizer')) project.analysis.show_available_minimizers() @@ -272,8 +272,8 @@ project.analysis.fit() print(ed.section('Show data charts after 2nd fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) print(ed.section('Change calculator')) project.analysis.show_supported_calculators() @@ -283,8 +283,8 @@ project.analysis.fit() print(ed.section('Show data charts after 3rd fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) print(ed.section('Change fit mode')) project.analysis.show_available_fit_modes() @@ -300,8 +300,8 @@ project.analysis.fit() print(ed.section('Show data charts after 4th fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) # Show analysis as CIF project.analysis.show_as_cif() diff --git a/examples/single-fit_basic-usage.py b/examples/single-fit_basic-usage.py index ab6d5353..359a7783 100644 --- a/examples/single-fit_basic-usage.py +++ b/examples/single-fit_basic-usage.py @@ -129,7 +129,7 @@ project.experiments.show_names() print(ed.section('Show measured data')) -project.experiments['hrpt'].show_meas_chart(x_min=65, x_max=68) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68) print(ed.section('Modify experimental parameters')) @@ -181,10 +181,10 @@ #project.analysis.current_calculator = 'crysfml' print(ed.section('Show calculated data')) -project.analysis.show_calc_chart(expt_name='hrpt', x_min=65, x_max=68) +project.plot_calc(expt_name='hrpt', x_min=65, x_max=68) print(ed.section('Show calculated vs measured data')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68) # 1. All parameters include both # * Descriptors (not subject to fitting), such as space group names, etc. @@ -235,7 +235,7 @@ project.analysis.fit() print(ed.section('Show data charts after 1st fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68) # ------------ 2nd fitting ------------ @@ -252,7 +252,7 @@ project.analysis.fit() print(ed.section('Show data charts after 2nd fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) # ------------ 3rd fitting ------------ @@ -269,7 +269,7 @@ project.analysis.fit() print(ed.section('Show data charts after 3rd fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) # ------------ 4th fitting ------------ @@ -304,7 +304,7 @@ project.analysis.fit() print(ed.section('Show data charts after 4th fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) # ------------ 5th fitting ------------ @@ -337,7 +337,7 @@ project.analysis.fit() print(ed.section('Show data charts after 5th fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) # Show analysis as CIF project.analysis.show_as_cif() diff --git a/examples/single-pdf-fit_NaCl.py b/examples/single-pdf-fit_NaCl.py index 6a7c88fd..1795f917 100644 --- a/examples/single-pdf-fit_NaCl.py +++ b/examples/single-pdf-fit_NaCl.py @@ -43,7 +43,7 @@ print(ed.chapter('Step 3: Add Experiments (Instrument models and measured data)')) # Load measured data and create a new experiment -project.experiments.add(name='pdf', +project.experiments.add(name='xray_pdf', sample_form='powder', beam_mode='constant wavelength', radiation_probe='xray', @@ -58,32 +58,31 @@ project.plotter.x_max = 4.5 print(ed.section('Show measured data')) -project.plot_meas(expt_name='pdf') +project.plot_meas(expt_name='xray_pdf') print(ed.section('Modify experimental parameters')) # Instrument parameters -project.experiments['pdf'].instrument.setup_wavelength = 0.21281 +project.experiments['xray_pdf'].instrument.setup_wavelength = 0.21281 -#project.experiments['pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. -#project.experiments['pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. Implemented, but will not be needed, when excluded regions are implemented. +#project.experiments['xray_pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. +#project.experiments['xray_pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. (Was) Implemented, but will not be needed, when excluded regions are implemented. # Currently instrumental parameters, but need to be moved to the peak profile class. -project.experiments['pdf'].instrument.qdamp = 0.03 # Instrumental Q-resolution factor -project.experiments['pdf'].instrument.delta1 = 0 # 1/R peak sharpening factor -project.experiments['pdf'].instrument.delta2 = 5 # (1/R^2) sharpening factor -project.experiments['pdf'].instrument.qbroad = 0 # Quadratic peak broadening factor -project.experiments['pdf'].instrument.spdiameter = 0 # Diameter value for the spherical particle PDF correction - -# Add a background. Not needed for PDF? -project.experiments['pdf'].background.add(x=0, y=0.0) -project.experiments['pdf'].background.add(x=50, y=0.0) +project.experiments['xray_pdf'].show_supported_peak_profile_types() +project.experiments['xray_pdf'].show_current_peak_profile_type() +project.experiments['xray_pdf'].peak_profile_type = 'gaussian-damped-sinc' # Default +project.experiments['xray_pdf'].peak.damp_q = 0.03 +project.experiments['xray_pdf'].peak.broad_q = 0 +project.experiments['xray_pdf'].peak.sharp_delta_1 = 0 +project.experiments['xray_pdf'].peak.sharp_delta_2 = 5 +project.experiments['xray_pdf'].peak.damp_particle_diameter = 0 # Link sample model (defined in the previous step) to the experiment -project.experiments['pdf'].linked_phases.add(id='nacl', scale=1.0) +project.experiments['xray_pdf'].linked_phases.add(id='nacl', scale=1.0) # Show experiment as CIF -project.experiments['pdf'].show_as_cif() +project.experiments['xray_pdf'].show_as_cif() print(ed.chapter('Step 4: Analysis')) @@ -93,10 +92,10 @@ project.analysis.current_calculator = 'pdffit' print(ed.section('Show calculated data')) -project.plot_calc(expt_name='pdf') +project.plot_calc(expt_name='xray_pdf') print(ed.section('Show calculated vs measured data')) -project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) +project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) print(ed.section('Show all parameters')) project.analysis.show_all_params() @@ -116,9 +115,9 @@ project.sample_models['nacl'].atom_sites['Na'].b_iso.free = True project.sample_models['nacl'].atom_sites['Cl'].b_iso.free = True # Experimental parameters -project.experiments['pdf'].linked_phases['nacl'].scale.free = True -project.experiments['pdf'].instrument.qdamp.free = True -project.experiments['pdf'].instrument.delta2.free = True +project.experiments['xray_pdf'].linked_phases['nacl'].scale.free = True +project.experiments['xray_pdf'].peak.damp_q.free = True +project.experiments['xray_pdf'].peak.sharp_delta_2.free = True # Show free parameters after selection project.analysis.show_free_params() @@ -126,7 +125,7 @@ project.analysis.fit() print(ed.section('Show data charts after fitting')) -project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) +project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) # Show analysis as CIF project.analysis.show_as_cif() diff --git a/examples/single-pdf-fit_SrFe2As2_246K.py b/examples/single-pdf-fit_SrFe2As2_246K.py index 0b879db4..d1c84c9e 100644 --- a/examples/single-pdf-fit_SrFe2As2_246K.py +++ b/examples/single-pdf-fit_SrFe2As2_246K.py @@ -49,50 +49,46 @@ # Load measured data and create a new experiment # https://gitlab.thebillingegroup.com/tutorials/uppsalaschool2019/-/blob/master/diffpy_tutorial_3/data/SrFe2As2_246K.gr -project.experiments.add(name='pdf', +project.experiments.add(name='xray_pdf', sample_form='powder', beam_mode='constant wavelength', radiation_probe='xray', - diffraction_type='total', + scattering_type='total', data_path='examples/data/SrFe2As2_246K.gr') print(ed.section('Setup data plotter')) project.plotter.show_config() project.plotter.show_supported_engines() -project.plotter.engine = 'asciichartpy' +#project.plotter.engine = 'asciichartpy' project.plotter.x_min = 8.0 project.plotter.x_max = 9.5 -#project.plotter_config.engine = 'plotly' -#project.plotter_config.x_min = 2 -#project.plotter_config.x_max = 50 +project.plotter.engine = 'plotly' +#project.plotter.x_min = 2 +#project.plotter.x_max = 50 print(ed.section('Show measured data')) -project.plot_meas(expt_name='pdf') +project.plot_meas(expt_name='xray_pdf') print(ed.section('Modify experimental parameters')) # Instrument parameters -project.experiments['pdf'].instrument.setup_wavelength = 0.1 +project.experiments['xray_pdf'].instrument.setup_wavelength = 0.1 -#project.experiments['pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. -#project.experiments['pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. Implemented, but will not be needed, when excluded regions are implemented. +#project.experiments['xray_pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. +#project.experiments['xray_pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. (Was) Implemented, but will not be needed, when excluded regions are implemented. # Currently instrumental parameters, but need to be moved to the peak profile class. -project.experiments['pdf'].instrument.qdamp = 0.0349 # Instrumental Q-resolution factor -project.experiments['pdf'].instrument.delta1 = 1.6 # 1/R peak sharpening factor -project.experiments['pdf'].instrument.delta2 = 0 # (1/R^2) sharpening factor -project.experiments['pdf'].instrument.qbroad = 0.0176 # Quadratic peak broadening factor -project.experiments['pdf'].instrument.spdiameter = 0 # Diameter value for the spherical particle PDF correction - -# Add a background. Not needed for PDF? -project.experiments['pdf'].background.add(x=0, y=0.0) -project.experiments['pdf'].background.add(x=50, y=0.0) +project.experiments['xray_pdf'].peak.damp_q = 0.0349 +project.experiments['xray_pdf'].peak.sharp_delta_1 = 1.6 +project.experiments['xray_pdf'].peak.sharp_delta_2 = 0 +project.experiments['xray_pdf'].peak.broad_q = 0.0176 +project.experiments['xray_pdf'].peak.damp_particle_diameter = 0 # Link sample model (defined in the previous step) to the experiment -project.experiments['pdf'].linked_phases.add(id='sfa', scale=1.0) +project.experiments['xray_pdf'].linked_phases.add(id='sfa', scale=1.0) # Show experiment as CIF -project.experiments['pdf'].show_as_cif() +project.experiments['xray_pdf'].show_as_cif() print(ed.chapter('Step 4: Analysis')) @@ -102,10 +98,10 @@ project.analysis.current_calculator = 'pdffit' print(ed.section('Show calculated data')) -project.plot_calc(expt_name='pdf') +project.plot_calc(expt_name='xray_pdf') print(ed.section('Show calculated vs measured data')) -project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) +project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) print(ed.section('Show all parameters')) project.analysis.show_all_params() @@ -128,8 +124,8 @@ project.sample_models['sfa'].atom_sites['As'].b_iso.free = True project.sample_models['sfa'].atom_sites['As'].fract_z.free = True # Experimental parameters -project.experiments['pdf'].linked_phases['sfa'].scale.free = True -project.experiments['pdf'].instrument.delta2.free = True +project.experiments['xray_pdf'].linked_phases['sfa'].scale.free = True +project.experiments['xray_pdf'].peak.sharp_delta_2.free = True # Show free parameters after selection project.analysis.show_free_params() @@ -137,7 +133,7 @@ project.analysis.fit() print(ed.section('Show data charts after fitting')) -project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) +project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) # Show analysis as CIF project.analysis.show_as_cif() diff --git a/tests/functional_tests/fitting/test_fit-with-constraints.py b/tests/functional_tests/fitting/test_fit-with-constraints.py index b35e13ba..c3ba9c16 100644 --- a/tests/functional_tests/fitting/test_fit-with-constraints.py +++ b/tests/functional_tests/fitting/test_fit-with-constraints.py @@ -66,7 +66,7 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None: project.analysis.fit_mode = 'single' # Default # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68) + project.plot_meas_vs_calc('hrpt', 65, 68) # ------------ 1st fitting ------------ diff --git a/tests/functional_tests/fitting/test_fit-with-symmetry.py b/tests/functional_tests/fitting/test_fit-with-symmetry.py index 1f693bfa..bfa032df 100644 --- a/tests/functional_tests/fitting/test_fit-with-symmetry.py +++ b/tests/functional_tests/fitting/test_fit-with-symmetry.py @@ -54,7 +54,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: project.analysis.current_minimizer = 'lmfit (leastsq)' # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51) + project.plot_meas_vs_calc('hrpt', 48, 51) # ------------ 1st fitting ------------ @@ -67,7 +67,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51) + project.plot_meas_vs_calc('hrpt', 48, 51) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 51.57, decimal=1) @@ -85,7 +85,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51) + project.plot_meas_vs_calc('hrpt', 48, 51) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 12.41, decimal=1) @@ -102,7 +102,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51) + project.plot_meas_vs_calc('hrpt', 48, 51) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 4.34, decimal=1) @@ -120,7 +120,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: # Start fitting project.analysis.fit() project.analysis.show_fittable_params() - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51, show_residual=True) + project.plot_meas_vs_calc('hrpt', 48, 51, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 2.11, decimal=1) diff --git a/tests/functional_tests/fitting/test_joint-fit.py b/tests/functional_tests/fitting/test_joint-fit.py index 9c171cc1..f7c79f4b 100644 --- a/tests/functional_tests/fitting/test_joint-fit.py +++ b/tests/functional_tests/fitting/test_joint-fit.py @@ -304,8 +304,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: project.experiments.show_names() # Show measured data - project.experiments['npd'].show_meas_chart(x_min=62, x_max=66) - project.experiments['xrd'].show_meas_chart(x_min=26, x_max=28) + project.plot_meas(expt_name='npd', x_min=62, x_max=66) + project.plot_meas(expt_name='xrd', x_min=26, x_max=28) # Modify experimental parameters for the neutron diffraction experiment project.experiments['npd'].instrument.setup_wavelength = 1.91 @@ -355,12 +355,12 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: #project.analysis.current_calculator = 'crysfml' print(ed.section('Show calculated data')) - project.analysis.show_calc_chart(expt_name='npd', x_min=62, x_max=66) - project.analysis.show_calc_chart(expt_name='xrd', x_min=26, x_max=28) + project.plot_calc(expt_name='npd', x_min=62, x_max=66) + project.plot_calc(expt_name='xrd', x_min=26, x_max=28) print(ed.section('Show calculated vs measured data')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) # The following background represents the baseline noise in the diffraction data. @@ -395,8 +395,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: project.experiments['xrd'].show_as_cif() print(ed.section('Show data chart including a background')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) # 1. All parameters include both # * Descriptors (not subject to fitting), such as space group names, etc. @@ -445,8 +445,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 40.18, decimal=1) print(ed.section('Show data charts after fitting')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) print(ed.section('Change minimizer')) project.analysis.show_available_minimizers() @@ -459,8 +459,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 40.18, decimal=1) print(ed.section('Show data charts after 2nd fitting')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) print(ed.section('Change calculator')) project.analysis.show_supported_calculators() @@ -473,8 +473,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 40.18, decimal=1) print(ed.section('Show data charts after 3rd fitting')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) print(ed.section('Change fit mode')) project.analysis.show_available_fit_modes() @@ -493,8 +493,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 30.43, decimal=1) print(ed.section('Show data charts after 4th fitting')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) # Show analysis as CIF project.analysis.show_as_cif() diff --git a/tests/functional_tests/fitting/test_single-fit.py b/tests/functional_tests/fitting/test_single-fit.py index 27617e09..01f25ba0 100644 --- a/tests/functional_tests/fitting/test_single-fit.py +++ b/tests/functional_tests/fitting/test_single-fit.py @@ -5,6 +5,7 @@ SampleModel, Experiment ) +import easydiffraction as ed def test_single_fit_neutron_pd_cwl_lbco() -> None: @@ -45,7 +46,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: project.analysis.current_minimizer = 'lmfit (leastsq)' # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68) + project.plot_meas_vs_calc('hrpt', 65, 68) # ------------ 1st fitting ------------ @@ -59,7 +60,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68) + project.plot_meas_vs_calc('hrpt', 65, 68) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 5.79, decimal=1) @@ -75,7 +76,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68) + project.plot_meas_vs_calc('hrpt', 65, 68) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 4.41, decimal=1) @@ -91,8 +92,8 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68, show_residual=True) - project.analysis.show_meas_vs_calc_chart('hrpt', 38, 41, show_residual=True) + project.plot_meas_vs_calc('hrpt', 65, 68, show_residual=True) + project.plot_meas_vs_calc('hrpt', 38, 41, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 1.3, decimal=1) @@ -138,7 +139,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: project.analysis.current_minimizer = 'lmfit (leastsq)' # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700) + project.plot_meas_vs_calc('sepd', 23200, 23700) # ------------ 1st fitting ------------ @@ -150,7 +151,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700) + project.plot_meas_vs_calc('sepd', 23200, 23700) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 66.72, decimal=1) @@ -164,7 +165,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700, show_residual=True) + project.plot_meas_vs_calc('sepd', 23200, 23700, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 3.38, decimal=1) @@ -183,7 +184,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700, show_residual=True) + project.plot_meas_vs_calc('sepd', 23200, 23700, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 3.21, decimal=1) @@ -196,7 +197,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700, show_residual=True) + project.plot_meas_vs_calc('sepd', 23200, 23700, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 3.19, decimal=1) @@ -276,7 +277,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None: project.analysis.current_minimizer = 'lmfit (leastsq)' # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('wish', 37000, 40000) + project.plot_meas_vs_calc('wish', 37000, 40000) # ------------ 1st fitting ------------ @@ -288,7 +289,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('wish', 37000, 40000) + project.plot_meas_vs_calc('wish', 37000, 40000) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 78.40, decimal=1) @@ -304,12 +305,150 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('wish', 37000, 40000, show_residual=True) + project.plot_meas_vs_calc('wish', 37000, 40000, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 15.59, decimal=1) +def test_single_fit_pdf_xray_pd_cw_nacl() -> None: + print(ed.chapter('Step 1: Create a Project')) + + # Create a new project + project = ed.Project(name='PDF_refinement') + + # Define project info + project.info.title = 'PDF refinement of Ni from total neutron diffraction' + project.info.description = '''This project demonstrates simple refinement of + neutron diffraction data, measured using constant wavelength instruments. + The objective is to fit the pair-distribution function of NaCl.''' + + # Show project metadata + project.info.show_as_cif() + + print(ed.chapter('Step 2: Add Sample Model')) + + project.sample_models.add(name='nacl') + + print(ed.section('Modify sample model parameters')) + + project.sample_models['nacl'].space_group.name_h_m = 'F m -3 m' + + project.sample_models['nacl'].cell.length_a = 5.62 + + project.sample_models['nacl'].atom_sites.add(label='Na', + type_symbol='Na', + fract_x=0, + fract_y=0, + fract_z=0, + b_iso=0.01 * 8 * 3.14159 ** 2) + project.sample_models['nacl'].atom_sites.add(label='Cl', + type_symbol='Cl', + fract_x=0.5, + fract_y=0.5, + fract_z=0.5, + b_iso=0.01 * 8 * 3.14159 ** 2) + + print(ed.section('Show sample model as CIF')) + project.sample_models['nacl'].show_as_cif() + + print(ed.chapter('Step 3: Add Experiments (Instrument models and measured data)')) + + # Load measured data and create a new experiment + project.experiments.add(name='xray_pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='xray', + scattering_type='total', + data_path='examples/data/NaCl.gr') + + print(ed.section('Setup data plotter')) + project.plotter.show_config() + project.plotter.show_supported_engines() + # project.plotter.engine = 'plotly' + project.plotter.x_min = 3.5 + project.plotter.x_max = 4.5 + + print(ed.section('Show measured data')) + project.plot_meas(expt_name='xray_pdf') + + print(ed.section('Modify experimental parameters')) + + # Instrument parameters + project.experiments['xray_pdf'].instrument.setup_wavelength = 0.21281 + + # project.experiments['xray_pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. + # project.experiments['xray_pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. (Was) Implemented, but will not be needed, when excluded regions are implemented. + + # Currently instrumental parameters, but need to be moved to the peak profile class. + project.experiments['xray_pdf'].show_supported_peak_profile_types() + project.experiments['xray_pdf'].show_current_peak_profile_type() + project.experiments['xray_pdf'].peak_profile_type = 'gaussian-damped-sinc' # Default + project.experiments['xray_pdf'].peak.damp_q = 0.03 + project.experiments['xray_pdf'].peak.broad_q = 0 + project.experiments['xray_pdf'].peak.sharp_delta_1 = 0 + project.experiments['xray_pdf'].peak.sharp_delta_2 = 5 + project.experiments['xray_pdf'].peak.damp_particle_diameter = 0 + + # Link sample model (defined in the previous step) to the experiment + project.experiments['xray_pdf'].linked_phases.add(id='nacl', scale=1.0) + + # Show experiment as CIF + project.experiments['xray_pdf'].show_as_cif() + + print(ed.chapter('Step 4: Analysis')) + + print(ed.section('Set calculator')) + project.analysis.show_supported_calculators() # Need to hide the ones not suitable for PDF + project.analysis.show_current_calculator() + project.analysis.current_calculator = 'pdffit' + + print(ed.section('Show calculated data')) + project.plot_calc(expt_name='xray_pdf') + + print(ed.section('Show calculated vs measured data')) + project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) + + print(ed.section('Show all parameters')) + project.analysis.show_all_params() + + print(ed.section('Show all fittable parameters')) + project.analysis.show_fittable_params() + + print(ed.section('Show only free parameters')) + project.analysis.show_free_params() + + print(ed.section('Show how to access parameters in the code')) + project.analysis.how_to_access_parameters(show_description=False) + + print(ed.section('Select specific parameters for fitting')) + # Sample model parameters + project.sample_models['nacl'].cell.length_a.free = True + project.sample_models['nacl'].atom_sites['Na'].b_iso.free = True + project.sample_models['nacl'].atom_sites['Cl'].b_iso.free = True + # Experimental parameters + project.experiments['xray_pdf'].linked_phases['nacl'].scale.free = True + project.experiments['xray_pdf'].peak.damp_q.free = True + project.experiments['xray_pdf'].peak.sharp_delta_2.free = True + # Show free parameters after selection + project.analysis.show_free_params() + + print(ed.section('Start fitting')) + project.analysis.fit() + + print(ed.section('Show data charts after fitting')) + project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) + + # Show analysis as CIF + project.analysis.show_as_cif() + + print(ed.chapter('Step 5: Summary')) + project.summary.show_report() + + # Compare fit quality + assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 1.85, decimal=2) + + if __name__ == '__main__': test_single_fit_neutron_pd_cwl_lbco() #test_single_fit_neutron_pd_tof_si() From b635b2896c5249667ab5a4ceedc7046ea1555f23 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 25 Apr 2025 13:43:36 +0200 Subject: [PATCH 19/45] Refactors the PDF fitting example and calculator. Adds qmax --- examples/single-pdf-fit_NaCl.py | 23 ++++++++++--------- .../analysis/calculators/calculator_pdffit.py | 21 ++++++++--------- .../experiments/components/peak.py | 19 ++++++++++----- .../fitting/test_single-fit.py | 12 ++++------ 4 files changed, 38 insertions(+), 37 deletions(-) diff --git a/examples/single-pdf-fit_NaCl.py b/examples/single-pdf-fit_NaCl.py index 1795f917..cf1cf729 100644 --- a/examples/single-pdf-fit_NaCl.py +++ b/examples/single-pdf-fit_NaCl.py @@ -43,6 +43,7 @@ print(ed.chapter('Step 3: Add Experiments (Instrument models and measured data)')) # Load measured data and create a new experiment +# https://github.com/diffpy/add2019-diffpy-cmi/blob/master/05-Fit-NaCl-BVS-restraint.ipynb project.experiments.add(name='xray_pdf', sample_form='powder', beam_mode='constant wavelength', @@ -53,9 +54,11 @@ print(ed.section('Setup data plotter')) project.plotter.show_config() project.plotter.show_supported_engines() -#project.plotter.engine = 'plotly' -project.plotter.x_min = 3.5 -project.plotter.x_max = 4.5 +#project.plotter.x_min = 3.5 +#project.plotter.x_max = 4.5 +project.plotter.engine = 'plotly' +project.plotter.x_min = 2.0 +project.plotter.x_max = 30.0 print(ed.section('Show measured data')) project.plot_meas(expt_name='xray_pdf') @@ -65,21 +68,19 @@ # Instrument parameters project.experiments['xray_pdf'].instrument.setup_wavelength = 0.21281 -#project.experiments['xray_pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. -#project.experiments['xray_pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. (Was) Implemented, but will not be needed, when excluded regions are implemented. - -# Currently instrumental parameters, but need to be moved to the peak profile class. +# Peak profile parameters project.experiments['xray_pdf'].show_supported_peak_profile_types() project.experiments['xray_pdf'].show_current_peak_profile_type() -project.experiments['xray_pdf'].peak_profile_type = 'gaussian-damped-sinc' # Default +project.experiments['xray_pdf'].peak_profile_type = 'gaussian-damped-sinc' project.experiments['xray_pdf'].peak.damp_q = 0.03 project.experiments['xray_pdf'].peak.broad_q = 0 +project.experiments['xray_pdf'].peak.cutoff_q = 21 project.experiments['xray_pdf'].peak.sharp_delta_1 = 0 project.experiments['xray_pdf'].peak.sharp_delta_2 = 5 project.experiments['xray_pdf'].peak.damp_particle_diameter = 0 # Link sample model (defined in the previous step) to the experiment -project.experiments['xray_pdf'].linked_phases.add(id='nacl', scale=1.0) +project.experiments['xray_pdf'].linked_phases.add(id='nacl', scale=0.5) # Show experiment as CIF project.experiments['xray_pdf'].show_as_cif() @@ -95,7 +96,7 @@ project.plot_calc(expt_name='xray_pdf') print(ed.section('Show calculated vs measured data')) -project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) +project.plot_meas_vs_calc(expt_name='xray_pdf') print(ed.section('Show all parameters')) project.analysis.show_all_params() @@ -125,7 +126,7 @@ project.analysis.fit() print(ed.section('Show data charts after fitting')) -project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) +project.plot_meas_vs_calc(expt_name='xray_pdf') # Show analysis as CIF project.analysis.show_as_cif() diff --git a/src/easydiffraction/analysis/calculators/calculator_pdffit.py b/src/easydiffraction/analysis/calculators/calculator_pdffit.py index ed8daa7b..17241c84 100644 --- a/src/easydiffraction/analysis/calculators/calculator_pdffit.py +++ b/src/easydiffraction/analysis/calculators/calculator_pdffit.py @@ -61,11 +61,11 @@ def _calculate_single_model_pattern(self, calculator.add_structure(structure) # Set ADP parameters + # TODO: the following should be Uiso, so needs changing + # once the model has Uiso implemented for i_atom, atom in enumerate(sample_model.atom_sites): if not hasattr(atom, 'adp_type'): continue - # TODO: the following should be Uiso, so needs changing - # once the model has Uiso implemented if not atom.adp_type.value == 'Biso': continue Biso = atom.b_iso.value @@ -77,9 +77,6 @@ def _calculate_single_model_pattern(self, # Set experiment parameters # ------------------------- - # Set the radiation probe for PDFfit - radiation_probe = experiment.type.radiation_probe.value[0].upper() - # Set some peak-related parameters calculator.setvar('pscale', experiment.linked_phases[sample_model.name].scale.value) calculator.setvar('delta1', experiment.peak.sharp_delta_1.value) @@ -92,11 +89,11 @@ def _calculate_single_model_pattern(self, y_noise = list(np.zeros_like(pattern.x)) # Assign the data to the PDFfit calculator - calculator.read_data_lists(radiation_probe, - 50, # Temporary value for qmax - experiment.peak.damp_q.value, - x, - y_noise) + calculator.read_data_lists(stype=experiment.type.radiation_probe.value[0].upper(), + qmax=experiment.peak.cutoff_q.value, + qdamp=experiment.peak.damp_q.value, + r_data=x, + Gr_data=y_noise) # qbroad must be set after read_data_string calculator.setvar('qbroad', experiment.peak.broad_q.value) @@ -105,10 +102,10 @@ def _calculate_single_model_pattern(self, # Calculate pattern # ----------------- - # Calculate the PDF pattern? + # Calculate the PDF pattern calculator.calc() - # Get the calculated PDF pattern? + # Get the calculated PDF pattern pattern = calculator.getpdf_fit() pattern = np.array(pattern) diff --git a/src/easydiffraction/experiments/components/peak.py b/src/easydiffraction/experiments/components/peak.py index 6cd62f7e..2198ede6 100644 --- a/src/easydiffraction/experiments/components/peak.py +++ b/src/easydiffraction/experiments/components/peak.py @@ -179,38 +179,45 @@ def _add_ikeda_carpenter_asymmetry(self): class PairDistributionFunctionBroadeningMixin: def _add_pair_distribution_function_broadening(self): self.damp_q = Parameter( - value=0.0, + value=0.05, name="damp_q", cif_name="damp_q", - units="", + units="Å⁻¹", description="Instrumental Q-resolution damping factor (affects high-r PDF peak amplitude)" ) self.broad_q = Parameter( value=0.0, name="broad_q", cif_name="broad_q", - units="", + units="Å⁻²", description="Quadratic PDF peak broadening coefficient (thermal and model uncertainty contribution)" ) + self.cutoff_q = Parameter( + value=25.0, + name="cutoff_q", + cif_name="cutoff_q", + units="Å⁻¹", + description="Q-value cutoff applied to model PDF for Fourier transform (controls real-space resolution)" + ) self.sharp_delta_1 = Parameter( value=0.0, name="sharp_delta_1", cif_name="sharp_delta_1", - units="", + units="Å", description="PDF peak sharpening coefficient (1/r dependence)" ) self.sharp_delta_2 = Parameter( value=0.0, name="sharp_delta_2", cif_name="sharp_delta_2", - units="", + units="Ų", description="PDF peak sharpening coefficient (1/r² dependence)" ) self.damp_particle_diameter = Parameter( value=0.0, name="damp_particle_diameter", cif_name="damp_particle_diameter", - units="", + units="Å", description="Particle diameter for spherical envelope damping correction in PDF" ) diff --git a/tests/functional_tests/fitting/test_single-fit.py b/tests/functional_tests/fitting/test_single-fit.py index 01f25ba0..3cf8d5fc 100644 --- a/tests/functional_tests/fitting/test_single-fit.py +++ b/tests/functional_tests/fitting/test_single-fit.py @@ -31,8 +31,6 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: expt.linked_phases.add('lbco', scale=5.0) expt.background.add(x=10, y=170) expt.background.add(x=165, y=170) - #expt.background.add(x=10, y=168.345) - #expt.background.add(x=165, y=175.688) expt.show_as_cif() # Create project and add sample model and experiments @@ -377,15 +375,13 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None: # Instrument parameters project.experiments['xray_pdf'].instrument.setup_wavelength = 0.21281 - # project.experiments['xray_pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. - # project.experiments['xray_pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. (Was) Implemented, but will not be needed, when excluded regions are implemented. - - # Currently instrumental parameters, but need to be moved to the peak profile class. + # Peak profile parameters project.experiments['xray_pdf'].show_supported_peak_profile_types() project.experiments['xray_pdf'].show_current_peak_profile_type() - project.experiments['xray_pdf'].peak_profile_type = 'gaussian-damped-sinc' # Default + project.experiments['xray_pdf'].peak_profile_type = 'gaussian-damped-sinc' project.experiments['xray_pdf'].peak.damp_q = 0.03 project.experiments['xray_pdf'].peak.broad_q = 0 + project.experiments['xray_pdf'].peak.cutoff_q = 21 project.experiments['xray_pdf'].peak.sharp_delta_1 = 0 project.experiments['xray_pdf'].peak.sharp_delta_2 = 5 project.experiments['xray_pdf'].peak.damp_particle_diameter = 0 @@ -446,7 +442,7 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None: project.summary.show_report() # Compare fit quality - assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 1.85, decimal=2) + assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 1.52, decimal=2) if __name__ == '__main__': From f21fb21e983227014827657e40348891fe4e538c Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Fri, 25 Apr 2025 14:16:28 +0200 Subject: [PATCH 20/45] Fixes another PDF example --- examples/data/SrFe2As2_246K.gr | 5003 +--------------------- examples/single-pdf-fit_SrFe2As2_246K.py | 25 +- 2 files changed, 13 insertions(+), 5015 deletions(-) diff --git a/examples/data/SrFe2As2_246K.gr b/examples/data/SrFe2As2_246K.gr index eba880f7..a3d0dd04 100644 --- a/examples/data/SrFe2As2_246K.gr +++ b/examples/data/SrFe2As2_246K.gr @@ -12,7 +12,7 @@ qmaxinst = 25.0 qmin = 0.4 qmax = 25.0 rmax = 100.0 -rmin = 0.0 +rmin = 0.01 rstep = 0.01 rpoly = 0.7 @@ -24,7 +24,6 @@ backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamt #### start data #S 1 #L r($\AA$) G($\AA^{-2}$) -0 0 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b/examples/single-pdf-fit_SrFe2As2_246K.py index d1c84c9e..d65ef586 100644 --- a/examples/single-pdf-fit_SrFe2As2_246K.py +++ b/examples/single-pdf-fit_SrFe2As2_246K.py @@ -28,19 +28,19 @@ fract_x=0, fract_y=0, fract_z=0, - b_iso=0.5) + b_iso=1.0) project.sample_models['sfa'].atom_sites.add(label='Fe', type_symbol='Fe', fract_x=0, fract_y=0.5, fract_z=0.25, - b_iso=0.5) + b_iso=1.0) project.sample_models['sfa'].atom_sites.add(label='As', type_symbol='As', fract_x=0, fract_y=0, fract_z=0.361, - b_iso=0.5) + b_iso=1.0) print(ed.section('Show sample model as CIF')) project.sample_models['sfa'].show_as_cif() @@ -48,7 +48,7 @@ print(ed.chapter('Step 3: Add Experiments (Instrument models and measured data)')) # Load measured data and create a new experiment -# https://gitlab.thebillingegroup.com/tutorials/uppsalaschool2019/-/blob/master/diffpy_tutorial_3/data/SrFe2As2_246K.gr +# https://gitlab.thebillingegroup.com/tutorials/uppsalaschool2019/-/blob/master/diffpy_tutorial_3/ project.experiments.add(name='xray_pdf', sample_form='powder', beam_mode='constant wavelength', @@ -60,8 +60,8 @@ project.plotter.show_config() project.plotter.show_supported_engines() #project.plotter.engine = 'asciichartpy' -project.plotter.x_min = 8.0 -project.plotter.x_max = 9.5 +#project.plotter.x_min = 8.0 +#project.plotter.x_max = 9.5 project.plotter.engine = 'plotly' #project.plotter.x_min = 2 #project.plotter.x_max = 50 @@ -74,14 +74,13 @@ # Instrument parameters project.experiments['xray_pdf'].instrument.setup_wavelength = 0.1 -#project.experiments['xray_pdf'].instrument.qmin = 0.1 # Left Q-value cutoff for PDF calculation. Not implemented. -#project.experiments['xray_pdf'].instrument.qmax = 23 # Right Q-value cutoff for PDF calculation. (Was) Implemented, but will not be needed, when excluded regions are implemented. - -# Currently instrumental parameters, but need to be moved to the peak profile class. +# Peak profile parameters +project.experiments['xray_pdf'].show_current_peak_profile_type() project.experiments['xray_pdf'].peak.damp_q = 0.0349 +project.experiments['xray_pdf'].peak.broad_q = 0.0176 +project.experiments['xray_pdf'].peak.cutoff_q = 25 project.experiments['xray_pdf'].peak.sharp_delta_1 = 1.6 project.experiments['xray_pdf'].peak.sharp_delta_2 = 0 -project.experiments['xray_pdf'].peak.broad_q = 0.0176 project.experiments['xray_pdf'].peak.damp_particle_diameter = 0 # Link sample model (defined in the previous step) to the experiment @@ -101,7 +100,7 @@ project.plot_calc(expt_name='xray_pdf') print(ed.section('Show calculated vs measured data')) -project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) +project.plot_meas_vs_calc(expt_name='xray_pdf') print(ed.section('Show all parameters')) project.analysis.show_all_params() @@ -133,7 +132,7 @@ project.analysis.fit() print(ed.section('Show data charts after fitting')) -project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) +project.plot_meas_vs_calc(expt_name='xray_pdf') # Show analysis as CIF project.analysis.show_as_cif() From 8a862c9eba8fc8d4de83c34bd8b3e917cfbeaf2f Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 28 Apr 2025 08:49:10 +0200 Subject: [PATCH 21/45] Removes old ADPs setting logic as ADPs are taken from CIF --- .../analysis/calculators/calculator_pdffit.py | 16 ++-------------- 1 file changed, 2 insertions(+), 14 deletions(-) diff --git a/src/easydiffraction/analysis/calculators/calculator_pdffit.py b/src/easydiffraction/analysis/calculators/calculator_pdffit.py index 17241c84..c3fd4261 100644 --- a/src/easydiffraction/analysis/calculators/calculator_pdffit.py +++ b/src/easydiffraction/analysis/calculators/calculator_pdffit.py @@ -57,22 +57,10 @@ def _calculate_single_model_pattern(self, # Create the PDFit structure structure = pdffit_cif_parser().parse(v1_cif_string) - # Set space group, cell parameters, and atom site coordinates + # Set all model parameters: + # space group, cell parameters, and atom sites (including ADPs) calculator.add_structure(structure) - # Set ADP parameters - # TODO: the following should be Uiso, so needs changing - # once the model has Uiso implemented - for i_atom, atom in enumerate(sample_model.atom_sites): - if not hasattr(atom, 'adp_type'): - continue - if not atom.adp_type.value == 'Biso': - continue - Biso = atom.b_iso.value - for i in range(1, 4): - u_str = 'u{}{}({})'.format(i, i, i_atom + 1) - calculator.setvar(u_str, Biso) - # ------------------------- # Set experiment parameters # ------------------------- From 4b18a37078d80c6ee67c0f8378362d15a8b84949 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 28 Apr 2025 08:49:32 +0200 Subject: [PATCH 22/45] Reduces default error value for PDF experiments --- src/easydiffraction/experiments/experiment.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index ec78f689..63795e2d 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -302,10 +302,10 @@ def _load_ascii_data_to_experiment(self, data_path): y = data[:, 1] # Using sqrt isn’t appropriate here, as the y-scale isn’t raw counts # and includes both positive and negative values. For now, set the - # e.s.d. to a fixed value of 0.05 if it’s not included in the measured + # e.s.d. to a fixed value of 0.03 if it’s not included in the measured # data file. We should improve this later. #sy = data[:, 3] if data.shape[1] > 2 else np.sqrt(y) - sy = data[:, 2] if data.shape[1] > 2 else np.full_like(y, fill_value=0.05) + sy = data[:, 2] if data.shape[1] > 2 else np.full_like(y, fill_value=0.03) # Attach the data to the experiment's datastore self.datastore.pattern.x = x From 5e873617a4083cbe1d04076c6299c57107b7189a Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 28 Apr 2025 08:49:51 +0200 Subject: [PATCH 23/45] Updates NaCl example and test --- examples/single-pdf-fit_NaCl.py | 7 +++++-- tests/functional_tests/fitting/test_single-fit.py | 9 ++++++--- 2 files changed, 11 insertions(+), 5 deletions(-) diff --git a/examples/single-pdf-fit_NaCl.py b/examples/single-pdf-fit_NaCl.py index cf1cf729..0dd894e1 100644 --- a/examples/single-pdf-fit_NaCl.py +++ b/examples/single-pdf-fit_NaCl.py @@ -21,6 +21,7 @@ print(ed.section('Modify sample model parameters')) project.sample_models['nacl'].space_group.name_h_m = 'F m -3 m' +project.sample_models['nacl'].space_group.it_coordinate_system_code = '1' project.sample_models['nacl'].cell.length_a = 5.62 @@ -29,13 +30,15 @@ fract_x=0, fract_y=0, fract_z=0, - b_iso=0.01 * 8 * 3.14159**2) + wyckoff_letter='a', + b_iso=1.0) project.sample_models['nacl'].atom_sites.add(label='Cl', type_symbol='Cl', fract_x=0.5, fract_y=0.5, fract_z=0.5, - b_iso=0.01 * 8 * 3.14159**2) + wyckoff_letter='b', + b_iso=1.0) print(ed.section('Show sample model as CIF')) project.sample_models['nacl'].show_as_cif() diff --git a/tests/functional_tests/fitting/test_single-fit.py b/tests/functional_tests/fitting/test_single-fit.py index 3cf8d5fc..a5c65874 100644 --- a/tests/functional_tests/fitting/test_single-fit.py +++ b/tests/functional_tests/fitting/test_single-fit.py @@ -331,6 +331,7 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None: print(ed.section('Modify sample model parameters')) project.sample_models['nacl'].space_group.name_h_m = 'F m -3 m' + project.sample_models['nacl'].space_group.it_coordinate_system_code = '1' project.sample_models['nacl'].cell.length_a = 5.62 @@ -339,13 +340,15 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None: fract_x=0, fract_y=0, fract_z=0, - b_iso=0.01 * 8 * 3.14159 ** 2) + wyckoff_letter='a', + b_iso=1.0) project.sample_models['nacl'].atom_sites.add(label='Cl', type_symbol='Cl', fract_x=0.5, fract_y=0.5, fract_z=0.5, - b_iso=0.01 * 8 * 3.14159 ** 2) + wyckoff_letter='b', + b_iso=1.0) print(ed.section('Show sample model as CIF')) project.sample_models['nacl'].show_as_cif() @@ -442,7 +445,7 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None: project.summary.show_report() # Compare fit quality - assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 1.52, decimal=2) + assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 1.48, decimal=2) if __name__ == '__main__': From b79e192df22e58fc7e21dd876aabda843b3cea53 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 28 Apr 2025 08:58:59 +0200 Subject: [PATCH 24/45] Removes `add_attribute` method as it is no longer needed --- src/easydiffraction/core/objects.py | 9 --------- 1 file changed, 9 deletions(-) diff --git a/src/easydiffraction/core/objects.py b/src/easydiffraction/core/objects.py index 0c12d7cb..5dbbc915 100644 --- a/src/easydiffraction/core/objects.py +++ b/src/easydiffraction/core/objects.py @@ -187,15 +187,6 @@ def __setattr__(self, name, value): if isinstance(attr, (Descriptor, Parameter)): attr.value = value - def add_attribute(self, name, value): - """ - Add a new attribute to the object, avoiding the _locked check. - This method is used to add attributes dynamically. - """ - if isinstance(value, (Descriptor, Parameter)): - self._ordered_attrs.append(name) - - super().__setattr__(name, value) def parameters(self): attr_objs = [] for attr_name in dir(self): From fd549a04eb1522d5ee1ef02d2349c7d0646d281c Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 28 Apr 2025 09:06:55 +0200 Subject: [PATCH 25/45] Adds TODO for CIF conversion module --- src/easydiffraction/analysis/calculators/calculator_pdffit.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/easydiffraction/analysis/calculators/calculator_pdffit.py b/src/easydiffraction/analysis/calculators/calculator_pdffit.py index c3fd4261..cfc7334f 100644 --- a/src/easydiffraction/analysis/calculators/calculator_pdffit.py +++ b/src/easydiffraction/analysis/calculators/calculator_pdffit.py @@ -46,6 +46,7 @@ def _calculate_single_model_pattern(self, # Set sample model parameters # --------------------------- + # TODO: move CIF v2 -> CIF v1 conversion to a separate module # Convert the sample model to CIF supported by PDFfit v2_cif_string = sample_model.as_cif() # convert to version 1 of CIF format From fd02c6971cdfa6316ac3bcbe0d585c461fd2ebcb Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Mon, 28 Apr 2025 12:26:06 +0200 Subject: [PATCH 26/45] Fixes unit tests --- src/easydiffraction/experiments/experiment.py | 6 ++++-- .../components/test_experiment_type.py | 9 ++++++--- .../experiments/components/test_peak.py | 2 +- .../unit_tests/experiments/test_experiment.py | 20 +++++++------------ 4 files changed, 18 insertions(+), 19 deletions(-) diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index bcca5bae..6fc3d28e 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -182,8 +182,10 @@ def __init__(self, super().__init__(name=name, type=type) - self._peak_profile_type = DEFAULT_PEAK_PROFILE_TYPE[self.type.scattering_type.value][self.type.beam_mode.value] - self._background_type = DEFAULT_BACKGROUND_TYPE + self._background_type: str = DEFAULT_BACKGROUND_TYPE + self.background = BackgroundFactory.create( + background_type=self.background_type) + self._peak_profile_type: str = DEFAULT_PEAK_PROFILE_TYPE[self.type.scattering_type.value][self.type.beam_mode.value] self.peak = PeakFactory.create( scattering_type=self.type.scattering_type.value, beam_mode=self.type.beam_mode.value, diff --git a/tests/unit_tests/experiments/components/test_experiment_type.py b/tests/unit_tests/experiments/components/test_experiment_type.py index a79c2d79..eb334dca 100644 --- a/tests/unit_tests/experiments/components/test_experiment_type.py +++ b/tests/unit_tests/experiments/components/test_experiment_type.py @@ -7,7 +7,8 @@ def test_experiment_type_initialization(): experiment_type = ExperimentType( sample_form="powder", beam_mode="CW", - radiation_probe="neutron" + radiation_probe="neutron", + scattering_type="bragg" ) assert isinstance(experiment_type.sample_form, Descriptor) @@ -30,7 +31,8 @@ def test_experiment_type_properties(): experiment_type = ExperimentType( sample_form="single_crystal", beam_mode="TOF", - radiation_probe="x-ray" + radiation_probe="x-ray", + scattering_type="bragg" ) assert experiment_type.category_key == "expt_type" @@ -45,7 +47,8 @@ def no_test_experiment_type_locking_attributes(): experiment_type = ExperimentType( sample_form="powder", beam_mode="CW", - radiation_probe="neutron" + radiation_probe="neutron", + scattering_type="bragg" ) experiment_type._locked = True # Disallow adding new attributes experiment_type.new_attribute = "value" diff --git a/tests/unit_tests/experiments/components/test_peak.py b/tests/unit_tests/experiments/components/test_peak.py index de4dbb6c..db717279 100644 --- a/tests/unit_tests/experiments/components/test_peak.py +++ b/tests/unit_tests/experiments/components/test_peak.py @@ -142,5 +142,5 @@ def test_peak_factory_create_invalid_beam_mode(): def test_peak_factory_create_invalid_profile_type(): - with pytest.raises(ValueError, match="Unsupported profile type 'invalid' for mode 'constant wavelength'.*"): + with pytest.raises(ValueError, match="Unsupported profile type 'invalid' for beam mode 'constant wavelength'.*"): PeakFactory.create(beam_mode="constant wavelength", profile_type="invalid") diff --git a/tests/unit_tests/experiments/test_experiment.py b/tests/unit_tests/experiments/test_experiment.py index e7c2be27..93276782 100644 --- a/tests/unit_tests/experiments/test_experiment.py +++ b/tests/unit_tests/experiments/test_experiment.py @@ -13,7 +13,8 @@ from easydiffraction.core.constants import ( DEFAULT_SAMPLE_FORM, DEFAULT_BEAM_MODE, - DEFAULT_RADIATION_PROBE + DEFAULT_RADIATION_PROBE, + DEFAULT_SCATTERING_TYPE ) @@ -22,7 +23,8 @@ def expt_type(): return ExperimentType( sample_form=DEFAULT_SAMPLE_FORM, beam_mode=DEFAULT_BEAM_MODE, - radiation_probe="xray" + radiation_probe='xray', + scattering_type='bragg' ) @@ -53,8 +55,9 @@ def test_powder_experiment_initialization(expt_type): experiment = PowderExperiment(name="PowderTest", type=expt_type) assert experiment.name == "PowderTest" assert experiment.type == expt_type - assert experiment.peak is not None assert experiment.background is not None + assert experiment.peak is not None + assert experiment.linked_phases is not None def test_powder_experiment_load_ascii_data(expt_type): @@ -69,16 +72,6 @@ def test_powder_experiment_load_ascii_data(expt_type): assert np.array_equal(experiment.datastore.pattern.meas_su, mock_data[:, 2]) -def test_powder_experiment_show_meas_chart(expt_type): - experiment = PowderExperiment(name="PowderTest", type=expt_type) - experiment.datastore = MagicMock() - experiment.datastore.pattern.x = [1, 2, 3] - experiment.datastore.pattern.meas = [10, 20, 30] - with patch("easydiffraction.utils.chart_plotter.ChartPlotter.plot") as mock_plot: - experiment.show_meas_chart() - mock_plot.assert_called_once() - - def test_single_crystal_experiment_initialization(expt_type): experiment = ConcreteSingleCrystalExperiment(name="SingleCrystalTest", type=expt_type) assert experiment.name == "SingleCrystalTest" @@ -99,6 +92,7 @@ def test_experiment_factory_create_powder(): sample_form="powder", beam_mode=DEFAULT_BEAM_MODE, radiation_probe=DEFAULT_RADIATION_PROBE, + scattering_type=DEFAULT_SCATTERING_TYPE ) assert isinstance(experiment, PowderExperiment) assert experiment.name == "PowderTest" From 4697b931a353c55bd09d4abbce5ebeea2e92122d Mon Sep 17 00:00:00 2001 From: rozyczko Date: Tue, 29 Apr 2025 13:06:56 +0200 Subject: [PATCH 27/45] added two (nonworking) neutron examples - Al2O3 and Ni. --- examples/data/ni-q27r100-neutron.gr | 10052 ++++++++++++++++++++++++ examples/data/sapphire755-expected.gr | 2029 +++++ examples/single-pdf-fit_Al2O3.py | 100 + examples/single-pdf-fit_Ni.py | 94 + 4 files changed, 12275 insertions(+) create mode 100644 examples/data/ni-q27r100-neutron.gr create mode 100644 examples/data/sapphire755-expected.gr create mode 100644 examples/single-pdf-fit_Al2O3.py create mode 100644 examples/single-pdf-fit_Ni.py diff --git a/examples/data/ni-q27r100-neutron.gr b/examples/data/ni-q27r100-neutron.gr new file mode 100644 index 00000000..50bb5734 --- /dev/null +++ b/examples/data/ni-q27r100-neutron.gr @@ -0,0 +1,10052 @@ +# History written: Tue May 6 11:04:33 2008 +# produced by bozin +# ##### Run Information runCorrection=T +# prep=gsas machine=npdf +# run=npdf_03315 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 +# in beam: radius=0.45325 height=4.5 +# temp=300 runTitle=Run 3315: Ni commercial, RT_stick +# +# ##### Vanadium runCorrection=T +# run=npdf_03000 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 vanKillThresh=-1.0 vBackKillThresh=-1.0 +# in beam: radius=0.47625 height=4.5 +# +# ##### Container runCorrection=T +# run=npdf_03002 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 +# wallThick=0.023 atomDensity=0.072110 +# atomic information: scattCS=5.100 absorpCS=5.080 +# +# ##### Sample Material numElements=1 NormLaue=0.00000 +# Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS +# Ni 1.0000 58.693 13.3000 5.2000 4.49000 +# density=7.0 effDensity=2.8777 +# +# ##### Banks=4 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T +# bank angle blendQmin blendQmax (0.0 means no info) +# 1 46.6 0.87 21.63 +# 2 90.0 1.51 37.66 +# 3 119.0 1.84 45.96 +# 4 148.0 2.05 51.25 +# +# ##### Program Specific Information +# ## Ft calcError=1 (1 for true, 0 for false) +# numRpoints=10000 maxR=100.0 numDensity=0.0 intMaxR=1.5 +# ## Damp Qmin=0.87 Qmax=27.0 startDampQ=27.0 QAveMin=0.6 +# dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 +# ## Blend numBanks=4 banks=1,2,3,4 +# soqCorrFile= +# ## Soqd minProcOut=0 +# samPlazcek=1 vanPlazcek=1 smoothData=0 modifyData=1 +# ## Corps minProcOut=0 numBanksMiss=0 +# +# ##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa +# instParamFile=npdf_TL-displex_2018.iparm +# numBanksAdd=0 +# numBanksMult=0 +##### start data +#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit +#S 1 - PDF from PDFgetN +#P0 -68.04163 47.30471 0.14884 0.13136 1.50 0.1091 +#L r G(r) dr dG(r) + 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specifications +dataformat = twotheta +inputfile = sapphire755.dat +backgroundfile = +outputtype = gr + +# PDF calculation setup +mode = neutron +wavelength = 1.0989 +twothetazero = -0.38 +composition = Al2O3 +bgscale = 1 +rpoly = 0.9 +qmaxinst = 11.2 +qmin = 0 +qmax = 11.2 +rmin = 0 +rmax = 20 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0.01 4.86334e-09 +0.02 7.97096e-08 +0.03 6.26222e-07 +0.04 2.43015e-06 +0.05 7.4442e-06 +0.06 1.80245e-05 +0.07 3.86924e-05 +0.08 7.42842e-05 +0.09 0.00013226 +0.1 0.00022113 +0.11 0.000350658 +0.12 0.000534655 +0.13 0.000783331 +0.14 0.00111788 +0.15 0.00154586 +0.16 0.00209829 +0.17 0.00277587 +0.18 0.00362197 +0.19 0.00462581 +0.2 0.00584459 +0.21 0.00725681 +0.22 0.00891953 +0.23 0.0108126 +0.24 0.0129838 +0.25 0.015416 +0.26 0.0181423 +0.27 0.0211499 +0.28 0.0244522 +0.29 0.0280408 +0.3 0.0319072 +0.31 0.0360449 +0.32 0.0404238 +0.33 0.0450351 +0.34 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+project.info.title = "PDF refinement of Al2O3 from total neutron diffraction" +project.info.description = """This project demonstrates simple refinement of neutron diffraction data, +measured using constant wavelength instruments. +The objective is to accurately fit the pair-distribution function of Al2O3.""" + +project.plotter.engine = 'plotly' +# Add a sample model with default parameters +project.sample_models.add(name="al2o3") + +project.sample_models["al2o3"].space_group.name_h_m.value = "R -3 c" + +project.sample_models["al2o3"].cell.length_a.value = 3.52 +project.sample_models["al2o3"].cell.length_b.value = 3.52 +project.sample_models["al2o3"].cell.length_c.value = 3.52 +project.sample_models["al2o3"].cell.angle_alpha.value = 90.0 +project.sample_models["al2o3"].cell.angle_beta.value = 90.0 +project.sample_models["al2o3"].cell.angle_gamma.value = 90.0 + +project.sample_models["al2o3"].atom_sites.add(label='Al', + type_symbol='Al', + fract_x=0., + fract_y=0., + fract_z=0.35228, + b_iso=0.0182) +project.sample_models["al2o3"].atom_sites.add(label='O', + type_symbol='O', + fract_x=0.30640, + fract_y=0.0, + fract_z=0.25, + b_iso=0.0161) + + +# Taken from https://github.com/diffpy/diffpy.github.io/blob/source/static_root/doc/pdfgetx/2.2.1/pdfgetxn3-examples.zip +# n-Sapphire example project +project.experiments.add(name="pdf", + sample_form="powder", + beam_mode="constant wavelength", + radiation_probe="neutron", + scattering_type="total", + data_path=r"data\sapphire755-expected.gr") + +x_min = project.experiments["pdf"].datastore.pattern.x[0] +x_max = project.experiments["pdf"].datastore.pattern.x[-1] + +# Link sample model to experiments +project.experiments['pdf'].linked_phases.add(id='al2o3', scale=0.72) + +# Update instrument parameters +project.experiments["pdf"].peak.cutoff_q.value = 11.2 +project.experiments["pdf"].peak.damp_q.value = 0.0723 +project.experiments["pdf"].peak.sharp_delta_1.value = 0.001 +project.experiments["pdf"].peak.sharp_delta_2.value = 2.253193 +project.experiments["pdf"].peak.broad_q.value = 0.12 +project.experiments["pdf"].instrument.setup_wavelength.value = 1.0989 +project.experiments["pdf"].peak.damp_particle_diameter.value = 0.0 + +project.analysis.current_calculator = 'pdffit' + +pattern = project.analysis.calculate_pattern('pdf') + +project.plot_meas_vs_calc(expt_name='pdf', x_min=x_min, x_max=x_max) + +# obtain data from PdfFit calculator object +x_data = project.experiments["pdf"].datastore.pattern.x + +# while free parameters are currently set to be adjusted. +print(ed.section('Show only free parameters')) +project.analysis.show_free_params() + +print(ed.section('Select specific parameters for refinement')) +project.sample_models["al2o3"].cell.length_a.free = True +project.sample_models["al2o3"].atom_sites['Al'].b_iso.free = True +project.sample_models["al2o3"].atom_sites['O'].b_iso.free = True + +project.experiments["pdf"].linked_phases['al2o3'].scale.free = True +project.experiments["pdf"].peak.cutoff_q.free = True +project.experiments["pdf"].peak.damp_q.free = True +project.experiments["pdf"].peak.sharp_delta_2.free = True +project.experiments["pdf"].peak.broad_q.free = True +project.experiments["pdf"].instrument.setup_wavelength.free = True +project.experiments["pdf"].peak.damp_particle_diameter.free = True + +project.analysis.show_free_params() + +print(ed.section('Start fitting')) +project.analysis.fit() + +print(ed.section('Show data charts after fitting')) +project.plot_meas_vs_calc(expt_name='pdf', x_min=x_min, x_max=x_max, show_residual=True) + + diff --git a/examples/single-pdf-fit_Ni.py b/examples/single-pdf-fit_Ni.py new file mode 100644 index 00000000..76027003 --- /dev/null +++ b/examples/single-pdf-fit_Ni.py @@ -0,0 +1,94 @@ +# for plotting +from bokeh.io import show +from bokeh.plotting import figure + +import easydiffraction as ed + +project = ed.Project(name="PDF_refinement") + +# Define project info +project.info.title = "PDF refinement of Ni from total neutron diffraction" +project.info.description = """This project demonstrates simple refinement of neutron diffraction data, +measured using constant wavelength instruments. +The objective is to accurately fit the pair-distribution function of Ni.""" + +project.plotter.engine = 'plotly' +# Add a sample model with default parameters +project.sample_models.add(name="ni") + +project.sample_models["ni"].space_group.name_h_m.value = "F m -3 m" + +project.sample_models["ni"].cell.length_a.value = 3.52387 +project.sample_models["ni"].cell.length_b.value = 3.52387 +project.sample_models["ni"].cell.length_c.value = 3.52387 +project.sample_models["ni"].cell.angle_alpha.value = 90.0 +project.sample_models["ni"].cell.angle_beta.value = 90.0 +project.sample_models["ni"].cell.angle_gamma.value = 90.0 + +project.sample_models["ni"].atom_sites.add(label='Ni', + type_symbol='Ni', + fract_x=0., + fract_y=0., + fract_z=0., + b_iso=0.005) + +# Taken from https://github.com/diffpy/cmi_exchange/blob/main/cmi_scripts/fitNiPDF/ni-q27r100-neutron.gr +project.experiments.add(name="pdf", + sample_form="powder", + beam_mode="constant wavelength", + radiation_probe="neutron", + scattering_type="total", + data_path=r"data\ni-q27r100-neutron.gr") + +x_min = project.experiments["pdf"].datastore.pattern.x[0] +x_max = project.experiments["pdf"].datastore.pattern.x[-1] + +# Link sample model to experiments +project.experiments['pdf'].linked_phases.add(id='ni', scale=100.) + +# Update instrument parameters +project.experiments["pdf"].peak.cutoff_q.value = 27.0 +project.experiments["pdf"].peak.damp_q.value = 0.063043 +project.experiments["pdf"].peak.sharp_delta_1.value = 0.0 +project.experiments["pdf"].peak.sharp_delta_2.value = 5.0 +project.experiments["pdf"].peak.broad_q.value = 0.1 +project.experiments["pdf"].instrument.setup_wavelength.value = 1.0989 +# let's limit the range of qbroad to 0.0-0.5 +project.experiments["pdf"].peak.broad_q.min = 0.0 +project.experiments["pdf"].peak.broad_q.max = 0.5 +project.experiments["pdf"].peak.damp_particle_diameter.value = 0.5 + +project.analysis.current_calculator = 'pdffit' + +pattern = project.analysis.calculate_pattern('pdf') + +project.plot_meas_vs_calc(expt_name='pdf', x_min=1.0, x_max=x_max, show_residual=True) + +# Refinable parameters are those that can be adjusted during refinement, +# while free parameters are currently set to be adjusted. +print(ed.section('Show only free parameters')) +project.analysis.show_free_params() + +print(ed.section('Select specific parameters for refinement')) +project.sample_models["ni"].cell.length_a.free = True +project.sample_models["ni"].cell.length_b.free = True +project.sample_models["ni"].cell.length_c.free = True + +project.experiments["pdf"].linked_phases['ni'].scale.free = True + +project.experiments["pdf"].peak.cutoff_q.free = True +project.experiments["pdf"].peak.damp_q.free = True +project.experiments["pdf"].peak.sharp_delta_1.free = True +project.experiments["pdf"].peak.sharp_delta_2.free = True +project.experiments["pdf"].peak.broad_q.free = True +project.experiments["pdf"].peak.damp_particle_diameter.free = True + +project.analysis.show_free_params() + +print(ed.section('Start fitting')) +project.analysis.fit() + +print(ed.section('Show data charts after 4th fitting')) +project.plot_meas_vs_calc(expt_name='pdf', x_min=x_min, x_max=x_max, show_residual=True) + + From 09741a35eccad8849eaf9f9f6be6df99efb7642e Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 29 Apr 2025 14:20:17 +0200 Subject: [PATCH 28/45] Added conda installation for libcblas on windows (#55) * attempt to install cblas on the windows runner * use s-weigand action * install requirements into the conda virtenv * added note in README.md --- .github/workflows/ci-testing.yaml | 13 +++++++++++++ README.md | 10 ++++++++++ 2 files changed, 23 insertions(+) diff --git a/.github/workflows/ci-testing.yaml b/.github/workflows/ci-testing.yaml index 7fbfe05e..30943c52 100644 --- a/.github/workflows/ci-testing.yaml +++ b/.github/workflows/ci-testing.yaml @@ -47,6 +47,19 @@ jobs: shell: bash run: python -m pip install --upgrade pip + - name: Setup conda + uses: s-weigand/setup-conda@v1 + if: runner.os == 'Windows' + with: + update-conda: true + python-version: ${{ matrix.python-version }} + conda-channels: conda-forge + + - name: Install libcblas for pdffit on Windows + shell: bash + if: runner.os == 'Windows' + run: conda install -y -c conda-forge libcblas + - name: Install Python dependencies shell: bash run: python -m pip install -r requirements.txt diff --git a/README.md b/README.md index c0da806d..e0574613 100644 --- a/README.md +++ b/README.md @@ -33,6 +33,16 @@ Development playground for the new EasyDiffraction API. python -c "from pycrysfml import cfml_py_utilities" ``` +- Install CBLAS library, required for using the Pair Distribution Function feature. + This step is required only on Windows. + ```bash + # Install from the conda-forge channel + conda install libcblas -c conda-forge + + # Try to import the module + python -c "import diffpy.pdffit2" + ``` + ## Testing - Functional tests: From c7298ecf269e75201d2233261f6506968712c5bb Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 29 Apr 2025 17:50:36 +0200 Subject: [PATCH 29/45] Updates PDF fitting example for Nickel and adds to tests --- examples/data/ni-q27r100-neutron_from-2.gr | 9853 +++++++++++++++++ examples/single-pdf-fit_Ni.py | 107 +- .../fitting/test_single-fit.py | 46 +- 3 files changed, 9926 insertions(+), 80 deletions(-) create mode 100644 examples/data/ni-q27r100-neutron_from-2.gr diff --git a/examples/data/ni-q27r100-neutron_from-2.gr b/examples/data/ni-q27r100-neutron_from-2.gr new file mode 100644 index 00000000..3b17aade --- /dev/null +++ b/examples/data/ni-q27r100-neutron_from-2.gr @@ -0,0 +1,9853 @@ +# History written: Tue May 6 11:04:33 2008 +# produced by bozin +# ##### Run Information runCorrection=T +# prep=gsas machine=npdf +# run=npdf_03315 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 +# in beam: radius=0.45325 height=4.5 +# temp=300 runTitle=Run 3315: Ni commercial, RT_stick +# +# ##### Vanadium runCorrection=T +# run=npdf_03000 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 vanKillThresh=-1.0 vBackKillThresh=-1.0 +# in beam: radius=0.47625 height=4.5 +# +# ##### Container runCorrection=T +# run=npdf_03002 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 +# wallThick=0.023 atomDensity=0.072110 +# atomic information: scattCS=5.100 absorpCS=5.080 +# +# ##### Sample Material numElements=1 NormLaue=0.00000 +# Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS +# Ni 1.0000 58.693 13.3000 5.2000 4.49000 +# density=7.0 effDensity=2.8777 +# +# ##### Banks=4 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T +# bank angle blendQmin blendQmax (0.0 means no info) +# 1 46.6 0.87 21.63 +# 2 90.0 1.51 37.66 +# 3 119.0 1.84 45.96 +# 4 148.0 2.05 51.25 +# +# ##### Program Specific Information +# ## Ft calcError=1 (1 for true, 0 for false) +# numRpoints=10000 maxR=100.0 numDensity=0.0 intMaxR=1.5 +# ## Damp Qmin=0.87 Qmax=27.0 startDampQ=27.0 QAveMin=0.6 +# dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 +# ## Blend numBanks=4 banks=1,2,3,4 +# soqCorrFile= +# ## Soqd minProcOut=0 +# samPlazcek=1 vanPlazcek=1 smoothData=0 modifyData=1 +# ## Corps minProcOut=0 numBanksMiss=0 +# +# ##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa +# instParamFile=npdf_TL-displex_2018.iparm +# numBanksAdd=0 +# numBanksMult=0 +##### start data +#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit +#S 1 - PDF from PDFgetN +#P0 -68.04163 47.30471 0.14884 0.13136 1.50 0.1091 +#L r G(r) dr dG(r) + 2.000 -1.927 + 2.010 -2.018 + 2.020 -2.112 + 2.030 -2.202 + 2.040 -2.281 + 2.050 -2.344 + 2.060 -2.385 + 2.070 -2.402 + 2.080 -2.394 + 2.090 -2.359 + 2.100 -2.302 + 2.110 -2.226 + 2.120 -2.137 + 2.130 -2.044 + 2.140 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diffraction" -project.info.description = """This project demonstrates simple refinement of neutron diffraction data, -measured using constant wavelength instruments. -The objective is to accurately fit the pair-distribution function of Ni.""" +project = ed.Project() project.plotter.engine = 'plotly' -# Add a sample model with default parameters -project.sample_models.add(name="ni") - -project.sample_models["ni"].space_group.name_h_m.value = "F m -3 m" -project.sample_models["ni"].cell.length_a.value = 3.52387 -project.sample_models["ni"].cell.length_b.value = 3.52387 -project.sample_models["ni"].cell.length_c.value = 3.52387 -project.sample_models["ni"].cell.angle_alpha.value = 90.0 -project.sample_models["ni"].cell.angle_beta.value = 90.0 -project.sample_models["ni"].cell.angle_gamma.value = 90.0 - -project.sample_models["ni"].atom_sites.add(label='Ni', +project.sample_models.add(name='ni') +project.sample_models['ni'].space_group.name_h_m.value = 'F m -3 m' +project.sample_models['ni'].space_group.it_coordinate_system_code = '1' +project.sample_models['ni'].cell.length_a = 3.52387 +project.sample_models['ni'].atom_sites.add(label='Ni', type_symbol='Ni', fract_x=0., fract_y=0., fract_z=0., - b_iso=0.005) + wyckoff_letter='a', + b_iso=0.5) # Taken from https://github.com/diffpy/cmi_exchange/blob/main/cmi_scripts/fitNiPDF/ni-q27r100-neutron.gr -project.experiments.add(name="pdf", - sample_form="powder", - beam_mode="constant wavelength", - radiation_probe="neutron", - scattering_type="total", - data_path=r"data\ni-q27r100-neutron.gr") - -x_min = project.experiments["pdf"].datastore.pattern.x[0] -x_max = project.experiments["pdf"].datastore.pattern.x[-1] - -# Link sample model to experiments -project.experiments['pdf'].linked_phases.add(id='ni', scale=100.) - -# Update instrument parameters -project.experiments["pdf"].peak.cutoff_q.value = 27.0 -project.experiments["pdf"].peak.damp_q.value = 0.063043 -project.experiments["pdf"].peak.sharp_delta_1.value = 0.0 -project.experiments["pdf"].peak.sharp_delta_2.value = 5.0 -project.experiments["pdf"].peak.broad_q.value = 0.1 -project.experiments["pdf"].instrument.setup_wavelength.value = 1.0989 -# let's limit the range of qbroad to 0.0-0.5 -project.experiments["pdf"].peak.broad_q.min = 0.0 -project.experiments["pdf"].peak.broad_q.max = 0.5 -project.experiments["pdf"].peak.damp_particle_diameter.value = 0.5 +project.experiments.add(name='pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='neutron', + scattering_type='total', + data_path = 'examples/data/ni-q27r100-neutron_from-2.gr') +project.experiments['pdf'].linked_phases.add(id='ni', scale=1.) +project.experiments['pdf'].peak.damp_q.value = 0 +project.experiments['pdf'].peak.broad_q.value = 0.03 +project.experiments['pdf'].peak.cutoff_q.value = 27.0 +project.experiments['pdf'].peak.sharp_delta_1.value = 0.0 +project.experiments['pdf'].peak.sharp_delta_2.value = 2.0 +project.experiments['pdf'].peak.damp_particle_diameter.value = 0 + +project.sample_models['ni'].cell.length_a.free = True +project.sample_models['ni'].atom_sites['Ni'].b_iso.free = True +project.experiments['pdf'].linked_phases['ni'].scale.free = True +project.experiments['pdf'].peak.broad_q.free = True +project.experiments['pdf'].peak.sharp_delta_2.free = True project.analysis.current_calculator = 'pdffit' - -pattern = project.analysis.calculate_pattern('pdf') - -project.plot_meas_vs_calc(expt_name='pdf', x_min=1.0, x_max=x_max, show_residual=True) - -# Refinable parameters are those that can be adjusted during refinement, -# while free parameters are currently set to be adjusted. -print(ed.section('Show only free parameters')) -project.analysis.show_free_params() - -print(ed.section('Select specific parameters for refinement')) -project.sample_models["ni"].cell.length_a.free = True -project.sample_models["ni"].cell.length_b.free = True -project.sample_models["ni"].cell.length_c.free = True - -project.experiments["pdf"].linked_phases['ni'].scale.free = True - -project.experiments["pdf"].peak.cutoff_q.free = True -project.experiments["pdf"].peak.damp_q.free = True -project.experiments["pdf"].peak.sharp_delta_1.free = True -project.experiments["pdf"].peak.sharp_delta_2.free = True -project.experiments["pdf"].peak.broad_q.free = True -project.experiments["pdf"].peak.damp_particle_diameter.free = True - -project.analysis.show_free_params() - -print(ed.section('Start fitting')) project.analysis.fit() -print(ed.section('Show data charts after 4th fitting')) -project.plot_meas_vs_calc(expt_name='pdf', x_min=x_min, x_max=x_max, show_residual=True) - - +project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) diff --git a/tests/functional_tests/fitting/test_single-fit.py b/tests/functional_tests/fitting/test_single-fit.py index a5c65874..4d91db97 100644 --- a/tests/functional_tests/fitting/test_single-fit.py +++ b/tests/functional_tests/fitting/test_single-fit.py @@ -448,7 +448,51 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None: assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 1.48, decimal=2) +def test_single_fit_pdf_neutron_pd_cw_ni(): + project = ed.Project() + + project.sample_models.add(name='ni') + project.sample_models['ni'].space_group.name_h_m.value = 'F m -3 m' + project.sample_models['ni'].space_group.it_coordinate_system_code = '1' + project.sample_models['ni'].cell.length_a = 3.52387 + project.sample_models['ni'].atom_sites.add(label='Ni', + type_symbol='Ni', + fract_x=0., + fract_y=0., + fract_z=0., + wyckoff_letter='a', + b_iso=0.5) + + # Taken from https://github.com/diffpy/cmi_exchange/blob/main/cmi_scripts/fitNiPDF/ni-q27r100-neutron.gr + project.experiments.add(name='pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='neutron', + scattering_type='total', + data_path='examples/data/ni-q27r100-neutron_from-2.gr') + project.experiments['pdf'].linked_phases.add(id='ni', scale=1.) + project.experiments['pdf'].peak.damp_q.value = 0 + project.experiments['pdf'].peak.broad_q.value = 0.03 + project.experiments['pdf'].peak.cutoff_q.value = 27.0 + project.experiments['pdf'].peak.sharp_delta_1.value = 0.0 + project.experiments['pdf'].peak.sharp_delta_2.value = 2.0 + project.experiments['pdf'].peak.damp_particle_diameter.value = 0 + + project.sample_models['ni'].cell.length_a.free = True + project.sample_models['ni'].atom_sites['Ni'].b_iso.free = True + project.experiments['pdf'].linked_phases['ni'].scale.free = True + project.experiments['pdf'].peak.broad_q.free = True + project.experiments['pdf'].peak.sharp_delta_2.free = True + + project.analysis.current_calculator = 'pdffit' + project.analysis.fit() + + assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 207.1, decimal=1) + + if __name__ == '__main__': test_single_fit_neutron_pd_cwl_lbco() #test_single_fit_neutron_pd_tof_si() - #test_single_fit_neutron_pd_tof_ncaf() \ No newline at end of file + #test_single_fit_neutron_pd_tof_ncaf() + #test_single_fit_pdf_xray_pd_cw_nacl() + #test_single_fit_pdf_neutron_pd_cw_ni() \ No newline at end of file From 56755efa42453f116f67b806895058e848578e64 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 29 Apr 2025 22:35:30 +0200 Subject: [PATCH 30/45] Adds another PDF example from NOMAD --- .../data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr.gr | 15710 ++++++++++++++++ ..._9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr | 5037 +++++ examples/single-pdf-fit_Si.py | 44 + 3 files changed, 20791 insertions(+) create mode 100644 examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr.gr create mode 100644 examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr create mode 100644 examples/single-pdf-fit_Si.py diff --git a/examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr.gr 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50.2100 2.8333887 + 50.2200 2.9664132 + 50.2300 3.0917780 + 50.2400 3.2074540 + 50.2500 3.3114801 + 50.2600 3.4016574 + 50.2700 3.4759101 + 50.2800 3.5320692 + 50.2900 3.5681399 + 50.3000 3.5822418 + 50.3100 3.5726865 + 50.3200 3.5380479 + 50.3300 3.4772506 diff --git a/examples/single-pdf-fit_Si.py b/examples/single-pdf-fit_Si.py new file mode 100644 index 00000000..79a53472 --- /dev/null +++ b/examples/single-pdf-fit_Si.py @@ -0,0 +1,44 @@ +import easydiffraction as ed + +project = ed.Project() + +project.plotter.engine = 'plotly' + +project.sample_models.add(name='si') +project.sample_models['si'].space_group.name_h_m.value = 'F d -3 m' +project.sample_models['si'].space_group.it_coordinate_system_code = '1' +project.sample_models['si'].cell.length_a = 5.43146 +project.sample_models['si'].atom_sites.add(label='Si', + type_symbol='Si', + fract_x=0, + fract_y=0, + fract_z=0, + wyckoff_letter='a', + b_iso=0.5) + +project.experiments.add(name='nomad', + sample_form='powder', + beam_mode='constant wavelength', # this is time-of-flight! + radiation_probe='neutron', + scattering_type='total', + data_path = 'examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr') +project.experiments['nomad'].linked_phases.add(id='si', scale=1.) +project.experiments['nomad'].peak.damp_q = 0.02 +project.experiments['nomad'].peak.broad_q = 0.03 +project.experiments['nomad'].peak.cutoff_q = 35.0 +project.experiments['nomad'].peak.sharp_delta_1 = 0.0 +project.experiments['nomad'].peak.sharp_delta_2 = 4.0 +project.experiments['nomad'].peak.damp_particle_diameter = 0 + +project.sample_models['si'].cell.length_a.free = True +project.sample_models['si'].atom_sites['Si'].b_iso.free = True +project.experiments['nomad'].linked_phases['si'].scale.free = True +project.experiments['nomad'].peak.damp_q.free = True +project.experiments['nomad'].peak.broad_q.free = True +project.experiments['nomad'].peak.sharp_delta_1.free = True +project.experiments['nomad'].peak.sharp_delta_2.free = True + +project.analysis.current_calculator = 'pdffit' +project.analysis.fit() + +project.plot_meas_vs_calc(expt_name='nomad') \ No newline at end of file From c0709a13a2e1202db39ca148372cdc0117934242 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 29 Apr 2025 22:35:50 +0200 Subject: [PATCH 31/45] Modifies Ni example --- examples/single-pdf-fit_Ni.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/examples/single-pdf-fit_Ni.py b/examples/single-pdf-fit_Ni.py index e7297efc..bb96b3db 100644 --- a/examples/single-pdf-fit_Ni.py +++ b/examples/single-pdf-fit_Ni.py @@ -5,7 +5,7 @@ project.plotter.engine = 'plotly' project.sample_models.add(name='ni') -project.sample_models['ni'].space_group.name_h_m.value = 'F m -3 m' +project.sample_models['ni'].space_group.name_h_m = 'F m -3 m' project.sample_models['ni'].space_group.it_coordinate_system_code = '1' project.sample_models['ni'].cell.length_a = 3.52387 project.sample_models['ni'].atom_sites.add(label='Ni', @@ -24,12 +24,12 @@ scattering_type='total', data_path = 'examples/data/ni-q27r100-neutron_from-2.gr') project.experiments['pdf'].linked_phases.add(id='ni', scale=1.) -project.experiments['pdf'].peak.damp_q.value = 0 -project.experiments['pdf'].peak.broad_q.value = 0.03 -project.experiments['pdf'].peak.cutoff_q.value = 27.0 -project.experiments['pdf'].peak.sharp_delta_1.value = 0.0 -project.experiments['pdf'].peak.sharp_delta_2.value = 2.0 -project.experiments['pdf'].peak.damp_particle_diameter.value = 0 +project.experiments['pdf'].peak.damp_q = 0 +project.experiments['pdf'].peak.broad_q = 0.03 +project.experiments['pdf'].peak.cutoff_q = 27.0 +project.experiments['pdf'].peak.sharp_delta_1 = 0.0 +project.experiments['pdf'].peak.sharp_delta_2 = 2.0 +project.experiments['pdf'].peak.damp_particle_diameter = 0 project.sample_models['ni'].cell.length_a.free = True project.sample_models['ni'].atom_sites['Ni'].b_iso.free = True From d9fbadebb13eb1694bf3e140054e3e2f0a2b964e Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 08:57:03 +0200 Subject: [PATCH 32/45] Cleans up PDFFit calculator --- .../analysis/calculators/calculator_pdffit.py | 12 ++++-------- 1 file changed, 4 insertions(+), 8 deletions(-) diff --git a/src/easydiffraction/analysis/calculators/calculator_pdffit.py b/src/easydiffraction/analysis/calculators/calculator_pdffit.py index f4d99391..07361fa9 100644 --- a/src/easydiffraction/analysis/calculators/calculator_pdffit.py +++ b/src/easydiffraction/analysis/calculators/calculator_pdffit.py @@ -8,10 +8,6 @@ from .calculator_base import CalculatorBase from easydiffraction.utils.formatting import warning -from easydiffraction.sample_models.sample_models import SampleModels -from easydiffraction.experiments.experiments import Experiments -from easydiffraction.experiments.experiment import Experiment - try: from diffpy.pdffit2 import PdfFit as pdffit from diffpy.pdffit2 import redirect_stdout @@ -52,15 +48,15 @@ def _calculate_single_model_pattern(self, # TODO: move CIF v2 -> CIF v1 conversion to a separate module # Convert the sample model to CIF supported by PDFfit - v2_cif_string = sample_model.as_cif() + cif_string_v2 = sample_model.as_cif() # convert to version 1 of CIF format # this means: replace all dots with underscores for # cases where the dot is surrounded by letters on both sides. pattern = r"(?<=[a-zA-Z])\.(?=[a-zA-Z])" - v1_cif_string = re.sub(pattern, "_", v2_cif_string) + cif_string_v1 = re.sub(pattern, "_", cif_string_v2) # Create the PDFit structure - structure = pdffit_cif_parser().parse(v1_cif_string) + structure = pdffit_cif_parser().parse(cif_string_v1) # Set all model parameters: # space group, cell parameters, and atom sites (including ADPs) @@ -88,7 +84,7 @@ def _calculate_single_model_pattern(self, r_data=x, Gr_data=y_noise) - # qbroad must be set after read_data_string + # qbroad must be set after read_data_lists calculator.setvar('qbroad', experiment.peak.broad_q.value) # ----------------- From d15304375def93ccb1fc75df34f35ddfe498a809 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 08:57:35 +0200 Subject: [PATCH 33/45] Removes PDF from the instrument.py as not needed --- .../experiments/components/instrument.py | 23 ------------------- .../fitting/test_single-fit.py | 3 --- 2 files changed, 26 deletions(-) diff --git a/src/easydiffraction/experiments/components/instrument.py b/src/easydiffraction/experiments/components/instrument.py index 63073bb9..30caaf43 100644 --- a/src/easydiffraction/experiments/components/instrument.py +++ b/src/easydiffraction/experiments/components/instrument.py @@ -93,34 +93,11 @@ def __init__(self, self._locked: bool = True -# TODO: This is a specific instrument, but rather processed data from -# ConstantWavelengthInstrument. So, we should think of a better design. -# 'calib_twotheta_offset' is not a proper parameter name here, but -# need to check if zero offset is used for PDF. -class PairDistributionFunctionConstantWavelengthInstrument(InstrumentBase): - def __init__(self, - setup_wavelength=1.5406): - super().__init__() - - self.setup_wavelength = Parameter( - value=setup_wavelength, - name="wavelength", - cif_name="wavelength", - units="Å", - description="Incident neutron or X-ray wavelength" - ) - - self._locked = True # Lock further attribute additions - - class InstrumentFactory: _supported = { "bragg": { "constant wavelength": ConstantWavelengthInstrument, "time-of-flight": TimeOfFlightInstrument, - }, - "total": { - "constant wavelength": PairDistributionFunctionConstantWavelengthInstrument, } } diff --git a/tests/functional_tests/fitting/test_single-fit.py b/tests/functional_tests/fitting/test_single-fit.py index 4d91db97..e4c0b887 100644 --- a/tests/functional_tests/fitting/test_single-fit.py +++ b/tests/functional_tests/fitting/test_single-fit.py @@ -375,9 +375,6 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None: print(ed.section('Modify experimental parameters')) - # Instrument parameters - project.experiments['xray_pdf'].instrument.setup_wavelength = 0.21281 - # Peak profile parameters project.experiments['xray_pdf'].show_supported_peak_profile_types() project.experiments['xray_pdf'].show_current_peak_profile_type() From 921fcf4eea26bdce9aa8aaa37de09dd2ce802589 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 08:59:09 +0200 Subject: [PATCH 34/45] Refactors experiment to be adapted for Bragg and Total scattering --- src/easydiffraction/experiments/experiment.py | 226 ++++++------------ 1 file changed, 78 insertions(+), 148 deletions(-) diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index 6fc3d28e..fa3be991 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -29,6 +29,25 @@ ) +class InstrumentMixin: + def __init__(self, *args, **kwargs): + expt_type = kwargs.get("type") + super().__init__(*args, **kwargs) + self._instrument = InstrumentFactory.create( + scattering_type=expt_type.scattering_type.value, + beam_mode=expt_type.beam_mode.value + ) + + @property + def instrument(self): + return self._instrument + + @instrument.setter + @enforce_type + def instrument(self, new_instrument: InstrumentBase): + self._instrument = new_instrument + + class BaseExperiment(Datablock): """ Base class for all experiments with only core attributes. @@ -43,9 +62,6 @@ def __init__(self, type: ExperimentType): self.name = name self.type = type - self.instrument = InstrumentFactory.create( - scattering_type=self.type.scattering_type.value, - beam_mode=self.type.beam_mode.value) self.datastore = DatastoreFactory.create( sample_form=self.type.sample_form.value, experiment=self) @@ -76,19 +92,6 @@ def type(self): def type(self, new_experiment_type: ExperimentType): self._type = new_experiment_type - # ---------- - # Instrument - # ---------- - - @property - def instrument(self): - return self._instrument - - @instrument.setter - @enforce_type - def instrument(self, new_instrument: InstrumentBase): - self._instrument = new_instrument - # ---------------- # Misc. Need to be sorted # ---------------- @@ -169,11 +172,9 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: pass - -class PowderExperiment(BaseExperiment): +class BasePowderExperiment(BaseExperiment): """ - Powder experiment class with specific attributes. - Wraps background, peak profile, and linked phases. + Base class for all powder experiments. """ def __init__(self, @@ -182,50 +183,17 @@ def __init__(self, super().__init__(name=name, type=type) - self._background_type: str = DEFAULT_BACKGROUND_TYPE - self.background = BackgroundFactory.create( - background_type=self.background_type) self._peak_profile_type: str = DEFAULT_PEAK_PROFILE_TYPE[self.type.scattering_type.value][self.type.beam_mode.value] self.peak = PeakFactory.create( scattering_type=self.type.scattering_type.value, beam_mode=self.type.beam_mode.value, profile_type=self._peak_profile_type) - self.linked_phases = LinkedPhases() - # ------------- - # Measured data - # ------------- + self.linked_phases = LinkedPhases() + @abstractmethod def _load_ascii_data_to_experiment(self, data_path: str) -> None: - """ - Loads x, y, sy values from an ASCII data file into the experiment. - - The file must be structured as: - x y sy - """ - try: - data = np.loadtxt(data_path) - except Exception as e: - raise IOError(f"Failed to read data from {data_path}: {e}") - - if data.shape[1] < 2: - raise ValueError("Data file must have at least two columns: x and y.") - - if data.shape[1] < 3: - print("Warning: No uncertainty (sy) column provided. Defaulting to sqrt(y).") - - # Extract x, y, and sy data - x: np.ndarray = data[:, 0] - y: np.ndarray = data[:, 1] - sy: np.ndarray = data[:, 2] if data.shape[1] > 2 else np.sqrt(y) - - # Attach the data to the experiment's datastore - self.datastore.pattern.x = x - self.datastore.pattern.meas = y - self.datastore.pattern.meas_su = sy - - print(paragraph("Data loaded successfully")) - print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}") + pass @property def peak_profile_type(self): @@ -269,6 +237,59 @@ def show_current_peak_profile_type(self): print(paragraph("Current peak profile type")) print(self.peak_profile_type) + +class PowderExperiment(InstrumentMixin, + BasePowderExperiment): + """ + Powder experiment class with specific attributes. + Wraps background, peak profile, and linked phases. + """ + + def __init__(self, + name: str, + type: ExperimentType) -> None: + super().__init__(name=name, + type=type) + + self._background_type: str = DEFAULT_BACKGROUND_TYPE + self.background = BackgroundFactory.create( + background_type=self.background_type) + + # ------------- + # Measured data + # ------------- + + def _load_ascii_data_to_experiment(self, data_path: str) -> None: + """ + Loads x, y, sy values from an ASCII data file into the experiment. + + The file must be structured as: + x y sy + """ + try: + data = np.loadtxt(data_path) + except Exception as e: + raise IOError(f"Failed to read data from {data_path}: {e}") + + if data.shape[1] < 2: + raise ValueError("Data file must have at least two columns: x and y.") + + if data.shape[1] < 3: + print("Warning: No uncertainty (sy) column provided. Defaulting to sqrt(y).") + + # Extract x, y, and sy data + x: np.ndarray = data[:, 0] + y: np.ndarray = data[:, 1] + sy: np.ndarray = data[:, 2] if data.shape[1] > 2 else np.sqrt(y) + + # Attach the data to the experiment's datastore + self.datastore.pattern.x = x + self.datastore.pattern.meas = y + self.datastore.pattern.meas_su = sy + + print(paragraph("Data loaded successfully")) + print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}") + @property def background_type(self): return self._background_type @@ -311,7 +332,7 @@ def show_current_background_type(self): # TODO: Refactor this class to reuse PowderExperiment # TODO: This is not a specific experiment, but rather processed data from # PowderExperiment. So, we should think of a better design. -class PairDistributionFunctionExperiment(BaseExperiment): +class PairDistributionFunctionExperiment(BasePowderExperiment): """PDF experiment class with specific attributes.""" def __init__(self, @@ -320,14 +341,6 @@ def __init__(self, super().__init__(name=name, type=type) - self._peak_profile_type = DEFAULT_PEAK_PROFILE_TYPE[self.type.scattering_type.value][self.type.beam_mode.value] - self._background_type = DEFAULT_BACKGROUND_TYPE - self.peak = PeakFactory.create( - scattering_type=self.type.scattering_type.value, - beam_mode=self.type.beam_mode.value, - profile_type=self._peak_profile_type) - self.linked_phases = LinkedPhases() - def _load_ascii_data_to_experiment(self, data_path): """ Loads x, y, sy values from an ASCII data file into the experiment. @@ -370,89 +383,6 @@ def _load_ascii_data_to_experiment(self, data_path): print(paragraph("Data loaded successfully")) print(f"Experiment 🔬 '{self.name}'. Number of data points: {len(x)}") - @property - def peak_profile_type(self): - return self._peak_profile_type - - @peak_profile_type.setter - def peak_profile_type(self, new_type: str): - if new_type not in PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value]: - supported_types = list(PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value].keys()) - print(warning(f"Unsupported peak profile '{new_type}'")) - print(f'Supported peak profiles: {supported_types}') - print(f"For more information, use 'show_supported_peak_profile_types()'") - return - self.peak = PeakFactory.create( - scattering_type=self.type.scattering_type.value, - beam_mode=self.type.beam_mode.value, - profile_type=new_type) - self._peak_profile_type = new_type - print(paragraph(f"Peak profile type for experiment '{self.name}' changed to")) - print(new_type) - - def show_supported_peak_profile_types(self): - header = ["Peak profile type", "Description"] - table_data = [] - - for name, config in PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value].items(): - description = getattr(config, '_description', 'No description provided.') - table_data.append([name, description]) - - print(paragraph("Supported peak profile types")) - print(tabulate.tabulate( - table_data, - headers=header, - tablefmt="fancy_outline", - numalign="left", - stralign="left", - showindex=False - )) - - def show_current_peak_profile_type(self): - print(paragraph("Current peak profile type")) - print(self.peak_profile_type) - - @property - def background_type(self): - return self._background_type - - @background_type.setter - # TODO: check new_type type - def background_type(self, new_type): - if new_type not in BackgroundFactory._supported: - supported_types = list(BackgroundFactory._supported.keys()) - print(warning(f"Unknown background type '{new_type}'")) - print(f'Supported background types: {supported_types}') - print(f"For more information, use 'show_supported_background_types()'") - return - self._background_type = new_type - print(paragraph(f"Background type for experiment '{self.name}' changed to")) - print(new_type) - # Recreate the background object with the new type - self.background = BackgroundFactory.create(new_type) - - def show_supported_background_types(self): - header = ["Background type", "Description"] - table_data = [] - - for name, config in BackgroundFactory._supported.items(): - description = getattr(config, '_description', 'No description provided.') - table_data.append([name, description]) - - print(paragraph("Supported background types")) - print(tabulate.tabulate( - table_data, - headers=header, - tablefmt="fancy_outline", - numalign="left", - stralign="left", - showindex=False - )) - - def show_current_background_type(self): - print(paragraph("Current background type")) - print(self.background_type) - class SingleCrystalExperiment(BaseExperiment): """Single crystal experiment class with specific attributes.""" From 0bd0d95f8702a7a4d4063280ff6b8d27f072858f Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 09:40:29 +0200 Subject: [PATCH 35/45] Checks that experiment object has instrument attribute --- src/easydiffraction/summary.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/src/easydiffraction/summary.py b/src/easydiffraction/summary.py index 27b2ac21..3701f311 100644 --- a/src/easydiffraction/summary.py +++ b/src/easydiffraction/summary.py @@ -16,14 +16,14 @@ class Summary: about the fitted model, experiments, and analysis results. """ - def __init__(self, project: Project) -> None: + def __init__(self, project) -> None: """ Initialize the summary with a reference to the project. Args: project: The Project instance this summary belongs to. """ - self.project: Project = project + self.project = project # ------------------------------------------ # Report Generation @@ -90,13 +90,13 @@ def show_report(self) -> None: print(paragraph("Experiment type")) print(f'{expt.type.sample_form.value}, {expt.type.radiation_probe.value}, {expt.type.beam_mode.value}') - if hasattr(expt.instrument, 'setup_wavelength'): - print(paragraph("Wavelength")) - print(expt.instrument.setup_wavelength.value) - - if hasattr(expt.instrument, 'calib_twotheta_offset'): - print(paragraph("2θ offset")) - print(expt.instrument.calib_twotheta_offset.value) + if hasattr(expt, 'instrument'): + if hasattr(expt.instrument, 'setup_wavelength'): + print(paragraph("Wavelength")) + print(expt.instrument.setup_wavelength.value) + if hasattr(expt.instrument, 'calib_twotheta_offset'): + print(paragraph("2θ offset")) + print(expt.instrument.calib_twotheta_offset.value) if hasattr(expt, 'peak_profile_type'): print(paragraph("Profile type")) From dd27a34014cad0c9cdb60801ad397a6fa5f7a98b Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 09:40:59 +0200 Subject: [PATCH 36/45] Temporary remove type hint due to circular dependency --- src/easydiffraction/analysis/analysis.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index 9666501c..a8a2ac69 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -27,7 +27,7 @@ class Analysis: _calculator = CalculatorFactory.create_calculator('cryspy') - def __init__(self, project: Project) -> None: + def __init__(self, project) -> None: self.project = project self.aliases = Aliases() self.constraints = Constraints() From 49a760c3cfc75c12c0fe078077cec0ebd4b75564 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 09:41:25 +0200 Subject: [PATCH 37/45] Update functional tests --- .../fitting/test_single-fit.py | 69 ++++++++++++++++--- 1 file changed, 61 insertions(+), 8 deletions(-) diff --git a/tests/functional_tests/fitting/test_single-fit.py b/tests/functional_tests/fitting/test_single-fit.py index e4c0b887..a5109e54 100644 --- a/tests/functional_tests/fitting/test_single-fit.py +++ b/tests/functional_tests/fitting/test_single-fit.py @@ -448,6 +448,7 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None: def test_single_fit_pdf_neutron_pd_cw_ni(): project = ed.Project() + # Set sample model project.sample_models.add(name='ni') project.sample_models['ni'].space_group.name_h_m.value = 'F m -3 m' project.sample_models['ni'].space_group.it_coordinate_system_code = '1' @@ -460,7 +461,8 @@ def test_single_fit_pdf_neutron_pd_cw_ni(): wyckoff_letter='a', b_iso=0.5) - # Taken from https://github.com/diffpy/cmi_exchange/blob/main/cmi_scripts/fitNiPDF/ni-q27r100-neutron.gr + # Set experiment + # Data from https://github.com/diffpy/cmi_exchange/blob/main/cmi_scripts/fitNiPDF/ni-q27r100-neutron.gr project.experiments.add(name='pdf', sample_form='powder', beam_mode='constant wavelength', @@ -468,12 +470,12 @@ def test_single_fit_pdf_neutron_pd_cw_ni(): scattering_type='total', data_path='examples/data/ni-q27r100-neutron_from-2.gr') project.experiments['pdf'].linked_phases.add(id='ni', scale=1.) - project.experiments['pdf'].peak.damp_q.value = 0 - project.experiments['pdf'].peak.broad_q.value = 0.03 - project.experiments['pdf'].peak.cutoff_q.value = 27.0 - project.experiments['pdf'].peak.sharp_delta_1.value = 0.0 - project.experiments['pdf'].peak.sharp_delta_2.value = 2.0 - project.experiments['pdf'].peak.damp_particle_diameter.value = 0 + project.experiments['pdf'].peak.damp_q = 0 + project.experiments['pdf'].peak.broad_q = 0.03 + project.experiments['pdf'].peak.cutoff_q = 27.0 + project.experiments['pdf'].peak.sharp_delta_1 = 0.0 + project.experiments['pdf'].peak.sharp_delta_2 = 2.0 + project.experiments['pdf'].peak.damp_particle_diameter = 0 project.sample_models['ni'].cell.length_a.free = True project.sample_models['ni'].atom_sites['Ni'].b_iso.free = True @@ -487,9 +489,60 @@ def test_single_fit_pdf_neutron_pd_cw_ni(): assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 207.1, decimal=1) +def test_single_fit_pdf_neutron_pd_tof_si(): + project = ed.Project() + + # Set sample model + project.sample_models.add(name='si') + sample_model = project.sample_models['si'] + sample_model.space_group.name_h_m.value = 'F d -3 m' + sample_model.space_group.it_coordinate_system_code = '1' + sample_model.cell.length_a = 5.43146 + sample_model.atom_sites.add(label='Si', + type_symbol='Si', + fract_x=0, + fract_y=0, + fract_z=0, + wyckoff_letter='a', + b_iso=0.5) + + # Set experiment + project.experiments.add(name='nomad', + sample_form='powder', + beam_mode='constant wavelength', # this is time-of-flight! + radiation_probe='neutron', + scattering_type='total', + data_path='examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr') + experiment = project.experiments['nomad'] + experiment.linked_phases.add(id='si', scale=1.) + experiment.peak.damp_q = 0.02 + experiment.peak.broad_q = 0.03 + experiment.peak.cutoff_q = 35.0 + experiment.peak.sharp_delta_1 = 0.0 + experiment.peak.sharp_delta_2 = 4.0 + experiment.peak.damp_particle_diameter = 0 + + # Select fitting parameters + project.sample_models['si'].cell.length_a.free = True + project.sample_models['si'].atom_sites['Si'].b_iso.free = True + experiment.linked_phases['si'].scale.free = True + experiment.peak.damp_q.free = True + experiment.peak.broad_q.free = True + experiment.peak.sharp_delta_1.free = True + experiment.peak.sharp_delta_2.free = True + + # Fit + project.analysis.current_calculator = 'pdffit' + project.analysis.fit() + + # Compare fit quality + assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 170.54, decimal=1) + + if __name__ == '__main__': test_single_fit_neutron_pd_cwl_lbco() #test_single_fit_neutron_pd_tof_si() #test_single_fit_neutron_pd_tof_ncaf() #test_single_fit_pdf_xray_pd_cw_nacl() - #test_single_fit_pdf_neutron_pd_cw_ni() \ No newline at end of file + #test_single_fit_pdf_neutron_pd_cw_ni() + #test_single_fit_pdf_neutron_pd_tof_si() \ No newline at end of file From 597eee9a0e4cffe917efb06ff9faa5ea349ae3dc Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 09:43:08 +0200 Subject: [PATCH 38/45] Updates the single fit example --- examples/single-fit_basic-usage.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/single-fit_basic-usage.py b/examples/single-fit_basic-usage.py index c1fedda7..4d75465f 100644 --- a/examples/single-fit_basic-usage.py +++ b/examples/single-fit_basic-usage.py @@ -127,7 +127,7 @@ project.experiments.show_names() print(ed.section('Show measured data')) -project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68) +project.plot_meas(expt_name='hrpt', x_min=65, x_max=68) print(ed.section('Modify experimental parameters')) From 87fa68a37593d22516b4b040d993ad3f02442f16 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 09:43:42 +0200 Subject: [PATCH 39/45] Updates the PDF single fit example --- examples/single-pdf-fit_Si.py | 57 +++++++++++++++++++++-------------- 1 file changed, 34 insertions(+), 23 deletions(-) diff --git a/examples/single-pdf-fit_Si.py b/examples/single-pdf-fit_Si.py index 79a53472..48c20347 100644 --- a/examples/single-pdf-fit_Si.py +++ b/examples/single-pdf-fit_Si.py @@ -2,43 +2,54 @@ project = ed.Project() +# Plotting engine project.plotter.engine = 'plotly' +project.plotter.x_max = 40 +#project.plotter.x_min = 3.5 +#project.plotter.x_max = 4.85 +# Set sample model project.sample_models.add(name='si') -project.sample_models['si'].space_group.name_h_m.value = 'F d -3 m' -project.sample_models['si'].space_group.it_coordinate_system_code = '1' -project.sample_models['si'].cell.length_a = 5.43146 -project.sample_models['si'].atom_sites.add(label='Si', - type_symbol='Si', - fract_x=0, - fract_y=0, - fract_z=0, - wyckoff_letter='a', - b_iso=0.5) +sample_model = project.sample_models['si'] +sample_model.space_group.name_h_m.value = 'F d -3 m' +sample_model.space_group.it_coordinate_system_code = '1' +sample_model.cell.length_a = 5.43146 +sample_model.atom_sites.add(label='Si', + type_symbol='Si', + fract_x=0, + fract_y=0, + fract_z=0, + wyckoff_letter='a', + b_iso=0.5) +# Set experiment project.experiments.add(name='nomad', sample_form='powder', beam_mode='constant wavelength', # this is time-of-flight! radiation_probe='neutron', scattering_type='total', data_path = 'examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr') -project.experiments['nomad'].linked_phases.add(id='si', scale=1.) -project.experiments['nomad'].peak.damp_q = 0.02 -project.experiments['nomad'].peak.broad_q = 0.03 -project.experiments['nomad'].peak.cutoff_q = 35.0 -project.experiments['nomad'].peak.sharp_delta_1 = 0.0 -project.experiments['nomad'].peak.sharp_delta_2 = 4.0 -project.experiments['nomad'].peak.damp_particle_diameter = 0 +experiment = project.experiments['nomad'] +experiment.linked_phases.add(id='si', scale=1.) +experiment.peak.damp_q = 0.02 +experiment.peak.broad_q = 0.03 +experiment.peak.cutoff_q = 35.0 +experiment.peak.sharp_delta_1 = 0.0 +experiment.peak.sharp_delta_2 = 4.0 +experiment.peak.damp_particle_diameter = 0 +# Select fitting parameters project.sample_models['si'].cell.length_a.free = True project.sample_models['si'].atom_sites['Si'].b_iso.free = True -project.experiments['nomad'].linked_phases['si'].scale.free = True -project.experiments['nomad'].peak.damp_q.free = True -project.experiments['nomad'].peak.broad_q.free = True -project.experiments['nomad'].peak.sharp_delta_1.free = True -project.experiments['nomad'].peak.sharp_delta_2.free = True +experiment.linked_phases['si'].scale.free = True +experiment.peak.damp_q.free = True +experiment.peak.broad_q.free = True +experiment.peak.sharp_delta_1.free = True +experiment.peak.sharp_delta_2.free = True +# Fit project.analysis.current_calculator = 'pdffit' project.analysis.fit() -project.plot_meas_vs_calc(expt_name='nomad') \ No newline at end of file +# Plot comparison of measured and calculated data +project.plot_meas_vs_calc(expt_name='nomad', show_residual=False) \ No newline at end of file From d941c2aac96b9849bcfb2f9ddc16a25b48311a1f Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 09:46:22 +0200 Subject: [PATCH 40/45] Checks if experiment object has instrument attribute --- src/easydiffraction/experiments/experiment.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index fa3be991..fb3b3979 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -109,7 +109,8 @@ def as_cif(self, max_points: Optional[int] = None) -> str: cif_lines += ["", self.type.as_cif()] # Instrument setup and calibration - cif_lines += ["", self.instrument.as_cif()] + if hasattr(self, "instrument"): + cif_lines += ["", self.instrument.as_cif()] # Peak profile, broadening and asymmetry if hasattr(self, "peak"): From 176f9928fd642f1e68568a15cac5330374384a85 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 10:03:40 +0200 Subject: [PATCH 41/45] Refactors to support beam_mode='time-of-flight' for PDF --- examples/single-pdf-fit_NaCl.py | 3 --- examples/single-pdf-fit_Si.py | 2 +- src/easydiffraction/core/constants.py | 3 ++- src/easydiffraction/experiments/components/peak.py | 3 +++ tests/functional_tests/fitting/test_single-fit.py | 2 +- 5 files changed, 7 insertions(+), 6 deletions(-) diff --git a/examples/single-pdf-fit_NaCl.py b/examples/single-pdf-fit_NaCl.py index 0dd894e1..f64ed8d4 100644 --- a/examples/single-pdf-fit_NaCl.py +++ b/examples/single-pdf-fit_NaCl.py @@ -68,9 +68,6 @@ print(ed.section('Modify experimental parameters')) -# Instrument parameters -project.experiments['xray_pdf'].instrument.setup_wavelength = 0.21281 - # Peak profile parameters project.experiments['xray_pdf'].show_supported_peak_profile_types() project.experiments['xray_pdf'].show_current_peak_profile_type() diff --git a/examples/single-pdf-fit_Si.py b/examples/single-pdf-fit_Si.py index 48c20347..b5683e77 100644 --- a/examples/single-pdf-fit_Si.py +++ b/examples/single-pdf-fit_Si.py @@ -25,7 +25,7 @@ # Set experiment project.experiments.add(name='nomad', sample_form='powder', - beam_mode='constant wavelength', # this is time-of-flight! + beam_mode='time-of-flight', radiation_probe='neutron', scattering_type='total', data_path = 'examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr') diff --git a/src/easydiffraction/core/constants.py b/src/easydiffraction/core/constants.py index bade09d5..7b9e1d19 100644 --- a/src/easydiffraction/core/constants.py +++ b/src/easydiffraction/core/constants.py @@ -10,6 +10,7 @@ "time-of-flight": "pseudo-voigt" }, "total": { - "constant wavelength": "gaussian-damped-sinc" + "constant wavelength": "gaussian-damped-sinc", + "time-of-flight": "gaussian-damped-sinc" } } diff --git a/src/easydiffraction/experiments/components/peak.py b/src/easydiffraction/experiments/components/peak.py index 2111193e..44eb3f4c 100644 --- a/src/easydiffraction/experiments/components/peak.py +++ b/src/easydiffraction/experiments/components/peak.py @@ -344,6 +344,9 @@ class PeakFactory: "total": { "constant wavelength": { "gaussian-damped-sinc": PairDistributionFunctionGaussianDampedSinc + }, + "time-of-flight": { + "gaussian-damped-sinc": PairDistributionFunctionGaussianDampedSinc } } } diff --git a/tests/functional_tests/fitting/test_single-fit.py b/tests/functional_tests/fitting/test_single-fit.py index a5109e54..a0fcd3ec 100644 --- a/tests/functional_tests/fitting/test_single-fit.py +++ b/tests/functional_tests/fitting/test_single-fit.py @@ -509,7 +509,7 @@ def test_single_fit_pdf_neutron_pd_tof_si(): # Set experiment project.experiments.add(name='nomad', sample_form='powder', - beam_mode='constant wavelength', # this is time-of-flight! + beam_mode='time-of-flight', radiation_probe='neutron', scattering_type='total', data_path='examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr') From 0481a6d261025cf4be9d117ac6d20a95e231b182 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 10:11:04 +0200 Subject: [PATCH 42/45] Removed the Al2O3 example for now Removed the Al2O3 example for now, as it requires additional work to achieve a proper fit. --- examples/data/sapphire755-expected.gr | 2029 ------------------------- examples/single-pdf-fit_Al2O3.py | 100 -- 2 files changed, 2129 deletions(-) delete mode 100644 examples/data/sapphire755-expected.gr delete mode 100644 examples/single-pdf-fit_Al2O3.py diff --git a/examples/data/sapphire755-expected.gr b/examples/data/sapphire755-expected.gr deleted file mode 100644 index 6e22cb4b..00000000 --- a/examples/data/sapphire755-expected.gr +++ /dev/null @@ -1,2029 +0,0 @@ -[DEFAULT] - -version = diffpy.pdfgetx-2.0.0 - -# input and output specifications -dataformat = twotheta -inputfile = sapphire755.dat -backgroundfile = -outputtype = gr - -# PDF calculation setup -mode = neutron -wavelength = 1.0989 -twothetazero = -0.38 -composition = Al2O3 -bgscale = 1 -rpoly = 0.9 -qmaxinst = 11.2 -qmin = 0 -qmax = 11.2 -rmin = 0 -rmax = 20 -rstep = 0.01 - -# End of config -------------------------------------------------------------- - -#### start data -#S 1 -#L r(Å) G(Å$^{-2}$) -0.01 4.86334e-09 -0.02 7.97096e-08 -0.03 6.26222e-07 -0.04 2.43015e-06 -0.05 7.4442e-06 -0.06 1.80245e-05 -0.07 3.86924e-05 -0.08 7.42842e-05 -0.09 0.00013226 -0.1 0.00022113 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a/examples/single-pdf-fit_Al2O3.py b/examples/single-pdf-fit_Al2O3.py deleted file mode 100644 index 2cbaf2f6..00000000 --- a/examples/single-pdf-fit_Al2O3.py +++ /dev/null @@ -1,100 +0,0 @@ -# for plotting -from bokeh.io import show -from bokeh.plotting import figure - -import easydiffraction as ed - -project = ed.Project(name="PDF_refinement") - -# Define project info -project.info.title = "PDF refinement of Al2O3 from total neutron diffraction" -project.info.description = """This project demonstrates simple refinement of neutron diffraction data, -measured using constant wavelength instruments. -The objective is to accurately fit the pair-distribution function of Al2O3.""" - -project.plotter.engine = 'plotly' -# Add a sample model with default parameters -project.sample_models.add(name="al2o3") - -project.sample_models["al2o3"].space_group.name_h_m.value = "R -3 c" - -project.sample_models["al2o3"].cell.length_a.value = 3.52 -project.sample_models["al2o3"].cell.length_b.value = 3.52 -project.sample_models["al2o3"].cell.length_c.value = 3.52 -project.sample_models["al2o3"].cell.angle_alpha.value = 90.0 -project.sample_models["al2o3"].cell.angle_beta.value = 90.0 -project.sample_models["al2o3"].cell.angle_gamma.value = 90.0 - -project.sample_models["al2o3"].atom_sites.add(label='Al', - type_symbol='Al', - fract_x=0., - fract_y=0., - fract_z=0.35228, - b_iso=0.0182) -project.sample_models["al2o3"].atom_sites.add(label='O', - type_symbol='O', - fract_x=0.30640, - fract_y=0.0, - fract_z=0.25, - b_iso=0.0161) - - -# Taken from https://github.com/diffpy/diffpy.github.io/blob/source/static_root/doc/pdfgetx/2.2.1/pdfgetxn3-examples.zip -# n-Sapphire example project -project.experiments.add(name="pdf", - sample_form="powder", - beam_mode="constant wavelength", - radiation_probe="neutron", - scattering_type="total", - data_path=r"data\sapphire755-expected.gr") - -x_min = project.experiments["pdf"].datastore.pattern.x[0] -x_max = project.experiments["pdf"].datastore.pattern.x[-1] - -# Link sample model to experiments -project.experiments['pdf'].linked_phases.add(id='al2o3', scale=0.72) - -# Update instrument parameters -project.experiments["pdf"].peak.cutoff_q.value = 11.2 -project.experiments["pdf"].peak.damp_q.value = 0.0723 -project.experiments["pdf"].peak.sharp_delta_1.value = 0.001 -project.experiments["pdf"].peak.sharp_delta_2.value = 2.253193 -project.experiments["pdf"].peak.broad_q.value = 0.12 -project.experiments["pdf"].instrument.setup_wavelength.value = 1.0989 -project.experiments["pdf"].peak.damp_particle_diameter.value = 0.0 - -project.analysis.current_calculator = 'pdffit' - -pattern = project.analysis.calculate_pattern('pdf') - -project.plot_meas_vs_calc(expt_name='pdf', x_min=x_min, x_max=x_max) - -# obtain data from PdfFit calculator object -x_data = project.experiments["pdf"].datastore.pattern.x - -# while free parameters are currently set to be adjusted. -print(ed.section('Show only free parameters')) -project.analysis.show_free_params() - -print(ed.section('Select specific parameters for refinement')) -project.sample_models["al2o3"].cell.length_a.free = True -project.sample_models["al2o3"].atom_sites['Al'].b_iso.free = True -project.sample_models["al2o3"].atom_sites['O'].b_iso.free = True - -project.experiments["pdf"].linked_phases['al2o3'].scale.free = True -project.experiments["pdf"].peak.cutoff_q.free = True -project.experiments["pdf"].peak.damp_q.free = True -project.experiments["pdf"].peak.sharp_delta_2.free = True -project.experiments["pdf"].peak.broad_q.free = True -project.experiments["pdf"].instrument.setup_wavelength.free = True -project.experiments["pdf"].peak.damp_particle_diameter.free = True - -project.analysis.show_free_params() - -print(ed.section('Start fitting')) -project.analysis.fit() - -print(ed.section('Show data charts after fitting')) -project.plot_meas_vs_calc(expt_name='pdf', x_min=x_min, x_max=x_max, show_residual=True) - - From 5b518fc4c13243507e6ac0622947c5b974815b49 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 10:16:19 +0200 Subject: [PATCH 43/45] Minor fixes --- README.md | 4 ++++ examples/joint-fit_advanced-usage.py | 4 ++-- examples/joint-fit_basic-usage.py | 8 ++++---- examples/single-fit_basic-usage.py | 4 ++-- 4 files changed, 12 insertions(+), 8 deletions(-) diff --git a/README.md b/README.md index e0574613..6fa16243 100644 --- a/README.md +++ b/README.md @@ -45,6 +45,10 @@ Development playground for the new EasyDiffraction API. ## Testing +- Unit tests: + ```bash + PYTHONPATH=$(pwd)/src python -m pytest tests/unit_tests/ --color=yes -n auto + ``` - Functional tests: ```bash PYTHONPATH=$(pwd)/src python -m pytest tests/functional_tests/ --color=yes -n auto diff --git a/examples/joint-fit_advanced-usage.py b/examples/joint-fit_advanced-usage.py index 757ee421..4112dcda 100644 --- a/examples/joint-fit_advanced-usage.py +++ b/examples/joint-fit_advanced-usage.py @@ -1,11 +1,11 @@ -''' +""" Joint Refinement Example (Advanced Usage) This example demonstrates a more flexible and advanced usage of the EasyDiffraction library by explicitly creating and configuring some objects. It is more suitable for users comfortable with Python programming and those interested in custom workflows. -''' +""" from easydiffraction import ( Project, diff --git a/examples/joint-fit_basic-usage.py b/examples/joint-fit_basic-usage.py index e0fc3ce5..83657d8e 100644 --- a/examples/joint-fit_basic-usage.py +++ b/examples/joint-fit_basic-usage.py @@ -1,4 +1,4 @@ -''' +""" Joint Fit Example (Basic Usage) This example demonstrates the use of the EasyDiffraction API with a simplified, @@ -11,7 +11,7 @@ Only a single import is required (`import easydiffraction as ed`) and all operations are performed through high-level project components such as `project.sample_models`, `project.experiments`, and `project.analysis`. -''' +""" import easydiffraction as ed @@ -123,8 +123,8 @@ project.experiments.show_names() # Show measured data -project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) -project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) +project.plot_meas(expt_name='npd', x_min=62, x_max=66) +project.plot_meas(expt_name='xrd', x_min=26, x_max=28) # Modify experimental parameters for the neutron diffraction experiment project.experiments['npd'].instrument.setup_wavelength = 1.91 diff --git a/examples/single-fit_basic-usage.py b/examples/single-fit_basic-usage.py index 4d75465f..d04a0ac0 100644 --- a/examples/single-fit_basic-usage.py +++ b/examples/single-fit_basic-usage.py @@ -1,4 +1,4 @@ -''' +""" Single Fit Example (Basic Usage) This example demonstrates the use of the EasyDiffraction API with a simplified, @@ -11,7 +11,7 @@ Only a single import is required (`import easydiffraction as ed`) and all operations are performed through high-level project components such as `project.sample_models`, `project.experiments`, and `project.analysis`. -''' +""" import easydiffraction as ed From f2dbb6d1b304fe265afeff4bfeee14d20d7d2494 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 11:16:52 +0200 Subject: [PATCH 44/45] Implements experiment specific axes labels --- src/easydiffraction/core/constants.py | 10 ++++++++++ .../plotting/plotters/plotter_ascii.py | 1 + .../plotting/plotters/plotter_base.py | 1 + .../plotting/plotters/plotter_plotly.py | 5 +++-- src/easydiffraction/plotting/plotting.py | 13 +++++++++++++ src/easydiffraction/project.py | 6 ++++++ 6 files changed, 34 insertions(+), 2 deletions(-) diff --git a/src/easydiffraction/core/constants.py b/src/easydiffraction/core/constants.py index 7b9e1d19..423dd165 100644 --- a/src/easydiffraction/core/constants.py +++ b/src/easydiffraction/core/constants.py @@ -14,3 +14,13 @@ "time-of-flight": "gaussian-damped-sinc" } } +DEFAULT_AXES_LABELS = { + 'bragg': { + 'constant wavelength' : ['2θ (degree)', 'Intensity (arb. units)'], + 'time-of-flight': ['TOF (µs)', 'Intensity (arb. units)'], + }, + 'total': { + 'constant wavelength' : ['r (Å)', 'G(r) (Å)'], + 'time-of-flight': ['r (Å)', 'G(r) (Å)'], + }, +} diff --git a/src/easydiffraction/plotting/plotters/plotter_ascii.py b/src/easydiffraction/plotting/plotters/plotter_ascii.py index 93e69ecf..d5f5077a 100644 --- a/src/easydiffraction/plotting/plotters/plotter_ascii.py +++ b/src/easydiffraction/plotting/plotters/plotter_ascii.py @@ -28,6 +28,7 @@ def plot(self, x, y_series, labels, + axes_labels, title, height=None): diff --git a/src/easydiffraction/plotting/plotters/plotter_base.py b/src/easydiffraction/plotting/plotters/plotter_base.py index 932d84a4..90c44113 100644 --- a/src/easydiffraction/plotting/plotters/plotter_base.py +++ b/src/easydiffraction/plotting/plotters/plotter_base.py @@ -29,6 +29,7 @@ def plot(self, x, y_series, labels, + axes_labels, title, height): pass diff --git a/src/easydiffraction/plotting/plotters/plotter_plotly.py b/src/easydiffraction/plotting/plotters/plotter_plotly.py index dbad2c1c..3181e0b1 100644 --- a/src/easydiffraction/plotting/plotters/plotter_plotly.py +++ b/src/easydiffraction/plotting/plotters/plotter_plotly.py @@ -36,6 +36,7 @@ def plot(self, x, y_series, labels, + axes_labels, title, height=None): @@ -62,13 +63,13 @@ def plot(self, y=1.0 ), xaxis=dict( - title_text='2θ (degree)', + title_text=axes_labels[0], showline=True, mirror=True, zeroline=False ), yaxis=dict( - title_text='Intensity (arb. units)', + title_text=axes_labels[1], showline=True, mirror=True, zeroline=False, diff --git a/src/easydiffraction/plotting/plotting.py b/src/easydiffraction/plotting/plotting.py index 093d874c..68308f1b 100644 --- a/src/easydiffraction/plotting/plotting.py +++ b/src/easydiffraction/plotting/plotting.py @@ -1,5 +1,6 @@ import tabulate +from easydiffraction.core.constants import DEFAULT_AXES_LABELS from easydiffraction.utils.formatting import ( paragraph, error @@ -128,6 +129,7 @@ def show_supported_engines(self): def plot_meas(self, pattern, expt_name, + expt_type, x_min=None, x_max=None): if pattern.x is None: @@ -149,10 +151,13 @@ def plot_meas(self, y_series = [y_meas] y_labels = ['meas'] + axes_labels = DEFAULT_AXES_LABELS[expt_type.scattering_type.value][expt_type.beam_mode.value] + self._plotter.plot( x=x, y_series=y_series, labels=y_labels, + axes_labels=axes_labels, title=f"Measured data for experiment 🔬 '{expt_name}'", height=self.height ) @@ -160,6 +165,7 @@ def plot_meas(self, def plot_calc(self, pattern, expt_name, + expt_type, x_min=None, x_max=None): if pattern.x is None: @@ -181,10 +187,13 @@ def plot_calc(self, y_series = [y_calc] y_labels = ['calc'] + axes_labels = DEFAULT_AXES_LABELS[expt_type.scattering_type.value][expt_type.beam_mode.value] + self._plotter.plot( x=x, y_series=y_series, labels=y_labels, + axes_labels=axes_labels, title=f"Calculated data for experiment 🔬 '{expt_name}'", height=self.height ) @@ -192,6 +201,7 @@ def plot_calc(self, def plot_meas_vs_calc(self, pattern, expt_name, + expt_type, x_min=None, x_max=None, show_residual=False): @@ -221,6 +231,8 @@ def plot_meas_vs_calc(self, y_series = [y_meas, y_calc] y_labels = ['meas', 'calc'] + axes_labels = DEFAULT_AXES_LABELS[expt_type.scattering_type.value][expt_type.beam_mode.value] + if show_residual: y_resid = y_meas - y_calc y_series.append(y_resid) @@ -230,6 +242,7 @@ def plot_meas_vs_calc(self, x=x, y_series=y_series, labels=y_labels, + axes_labels=axes_labels, title=f"Measured vs Calculated data for experiment 🔬 '{expt_name}'", height=self.height ) diff --git a/src/easydiffraction/project.py b/src/easydiffraction/project.py index ed7a65bf..3ecb3473 100644 --- a/src/easydiffraction/project.py +++ b/src/easydiffraction/project.py @@ -248,8 +248,10 @@ def plot_meas(self, x_max=None): experiment = self.experiments[expt_name] pattern = experiment.datastore.pattern + expt_type = experiment.type self.plotter.plot_meas(pattern, expt_name, + expt_type, x_min=x_min, x_max=x_max) @@ -260,8 +262,10 @@ def plot_calc(self, self.analysis.calculate_pattern(expt_name) # Recalculate pattern experiment = self.experiments[expt_name] pattern = experiment.datastore.pattern + expt_type = experiment.type self.plotter.plot_calc(pattern, expt_name, + expt_type, x_min=x_min, x_max=x_max) @@ -273,8 +277,10 @@ def plot_meas_vs_calc(self, self.analysis.calculate_pattern(expt_name) # Recalculate pattern experiment = self.experiments[expt_name] pattern = experiment.datastore.pattern + expt_type = experiment.type self.plotter.plot_meas_vs_calc(pattern, expt_name, + expt_type, x_min=x_min, x_max=x_max, show_residual=show_residual) \ No newline at end of file From eca46085115abfdb98f5abc46ad5361a37dd99eb Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Wed, 30 Apr 2025 12:15:16 +0200 Subject: [PATCH 45/45] Adds default_sy variable --- src/easydiffraction/experiments/experiment.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index fb3b3979..173b94e2 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -361,8 +361,9 @@ def _load_ascii_data_to_experiment(self, data_path): if data.shape[1] < 2: raise ValueError("Data file must have at least two columns: x and y.") + default_sy = 0.03 if data.shape[1] < 3: - print("Warning: No uncertainty (sy) column provided. Defaulting to 0.05.") + print(f"Warning: No uncertainty (sy) column provided. Defaulting to {default_sy}.") # Extract x, y, and sy data x = data[:, 0] @@ -374,7 +375,7 @@ def _load_ascii_data_to_experiment(self, data_path): # e.s.d. to a fixed value of 0.03 if it’s not included in the measured # data file. We should improve this later. #sy = data[:, 3] if data.shape[1] > 2 else np.sqrt(y) - sy = data[:, 2] if data.shape[1] > 2 else np.full_like(y, fill_value=0.03) + sy = data[:, 2] if data.shape[1] > 2 else np.full_like(y, fill_value=default_sy) # Attach the data to the experiment's datastore self.datastore.pattern.x = x