From 379895dbf02f009c0a86de89265176900a7ae187 Mon Sep 17 00:00:00 2001 From: Yuchen Xiao Date: Sat, 19 Sep 2026 14:22:16 -0400 Subject: [PATCH 1/3] feat: support nanoparticle pdf refinement --- news/nanoparticle.rst | 23 + .../apps/refinebase/parametric_model.py | 134 +- .../apps/refinebase/refinement_playbook.md | 2 +- .../apps/refinebase/refinement_session.py | 109 +- tests/data/pb.cif | 240 ++ tests/data/pb_100_qmin1.gr | 3500 +++++++++++++++++ tests/helper.py | 46 + tests/test_parametric_model.py | 53 + tests/test_refinement_session.py | 71 +- 9 files changed, 4105 insertions(+), 73 deletions(-) create mode 100644 news/nanoparticle.rst create mode 100644 tests/data/pb.cif create mode 100644 tests/data/pb_100_qmin1.gr diff --git a/news/nanoparticle.rst b/news/nanoparticle.rst new file mode 100644 index 0000000..d41a3fd --- /dev/null +++ b/news/nanoparticle.rst @@ -0,0 +1,23 @@ +**Added:** + +* Added support for nanoparticle pdf refinement. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/apps/refinebase/parametric_model.py b/src/diffpy/apps/refinebase/parametric_model.py index da7fa37..277c49e 100644 --- a/src/diffpy/apps/refinebase/parametric_model.py +++ b/src/diffpy/apps/refinebase/parametric_model.py @@ -20,7 +20,8 @@ class ParametricModel: def __init__(self, name): self.name = name - self.calc_obj = FitContribution(name) + self._contribution = FitContribution(name) + self.calc_obj = self._contribution self._graph = nx.DiGraph() # all submodels will share the same profile self._submodels = [] @@ -58,8 +59,7 @@ def _construct_parameter_graph( ) self._graph.add_edge(parent_name, child_name) self._construct_parameter_graph( - obj, - prefix=f"{parent_name}.", + obj, prefix=f"{parent_name}.", old_graph=old_graph ) def register_submodel(self, submodel, symbol=None): @@ -70,34 +70,47 @@ def register_submodel(self, submodel, symbol=None): ) if symbol is None: symbol = submodel.name - if symbol in self.calc_obj._parameters: - self.calc_obj._remove_parameter(self.calc_obj._parameters[symbol]) + if symbol in self._contribution._parameters: + self._contribution._remove_parameter( + self._contribution._parameters[symbol] + ) if isinstance(submodel, ParametricModelPDF): if symbol != submodel.name: logger.warning( f"ParametricModelPDF's name ({submodel.name}) does " f"not match with the provided symbol ({symbol}) ", ) - self.calc_obj.add_profile_generator(submodel.calc_obj) - elif isinstance(submodel, ParametricModelEquation): - self.calc_obj._eqfactory.registerOperator( - symbol, submodel.calc_obj._eq + self._contribution.add_profile_generator(submodel.calc_obj) + elif isinstance(submodel, ParametricModelEquation) or isinstance( + submodel, ParametricModelFunction + ): + self._contribution._eqfactory.registerOperator( + symbol, submodel._contribution._eq ) - self.calc_obj.add_parameter_set(submodel.calc_obj) + self._contribution.add_parameter_set(submodel._contribution) else: raise NotImplementedError( - "Only ParametricModelPDF and ParametricModelEquation " + "Only ParametricModelPDF, ParametricModelEquation, " + "and ParametricModelFunction " "instances are supported to be registered as submodels." ) if self.equation_str is not None: - self.calc_obj.set_equation(self.equation_str) + self._contribution.set_equation(self.equation_str) + submodel._rebuild_graph() + if f"{self.name}.{submodel.name}" not in self._graph.nodes: + self._graph.add_node( + symbol, + parameter=None, + constrained_or_constant=False, + ) + self._graph.add_edge(self.name, symbol) + subgraph = submodel._graph.copy() + mapping = {node: f"{self.name}.{node}" for node in subgraph.nodes} + subgraph = nx.relabel_nodes(subgraph, mapping) + self._graph = nx.compose(self._graph, subgraph) self._submodels.append(submodel) self._rebuild_graph() - def process_meta_data(self, meta): - if hasattr(self.calc_obj, "process_meta_data"): - self.calc_obj.process_meta_data(meta) - @property def parameters(self): return { @@ -131,7 +144,7 @@ def independent_parameters(self): } def set_profile(self, profile): - self.calc_obj.set_profile(profile) + self._contribution.set_profile(profile) for submodel in self._submodels: if hasattr(submodel, "set_profile"): submodel.set_profile(profile) @@ -139,9 +152,9 @@ def set_profile(self, profile): def _rebuild_graph(self): old_graph = self._graph - self._graph.clear() + self._graph = nx.DiGraph() self._construct_parameter_graph( - self.calc_obj, prefix="", old_graph=old_graph + self._contribution, prefix="", old_graph=old_graph ) def evaluate(self): @@ -156,39 +169,77 @@ def residual(self): class ParametricModelEquation(ParametricModel): - def __init__(self, name, equation_str=None, from_model_name=None): + def __init__(self, name, equation_str=None): super().__init__(name=name) self.equation_str = None - if from_model_name is not None: - for name, obj in from_model_name.calc_obj.__dict__.items(): - if name not in ["name", "profile", "_observers"]: - setattr(self.calc_obj, name, obj) if equation_str: self.set_equation(equation_str) - @property - def _contribution(self): - return self.calc_obj - def set_equation(self, equation_str): self.equation_str = equation_str - self.calc_obj.set_equation(equation_str) + self._contribution.set_equation(equation_str) self._rebuild_graph() def get_equation(self): return self.equation_str def evaluate(self): - yc = self.calc_obj._eq() + yc = self._contribution._eq() if ( - hasattr(self.calc_obj, "profile") - and self.calc_obj.profile is not None + hasattr(self._contribution, "profile") + and self._contribution.profile is not None ): - self.calc_obj.profile.ycalc = yc + self._contribution.profile.ycalc = yc return yc def residual(self): - return self.calc_obj.residual() + return self._contribution.residual() + + +class ParametricModelFunction(ParametricModel): + def __init__(self, name, function, argnames=None): + """ + Initialize a ParametricModelFunction instance. + + function can be either a callable or a string representing + the pre-defined function. + One and only one of func or characteristic_func_name must be provided. + Allowed value for characteristic_func_name: + "spherical_particle", + "spheroidal_particle", + "lognormal_spherical_particle", + "sheet_particle", + "shell_particle", + "SASCF", + "sphericalCF", + "spheroidalCF", + "spheroidalCF2", + "lognormalSphericalCF", + "sheetCF", + "shellCF", + "shellCF2", + """ + super().__init__(name=name) + if isinstance(function, str): + import diffpy.srfit.pdf.characteristicfunctions + + function = getattr( + diffpy.srfit.pdf.characteristicfunctions, + function, + ) + self._contribution.register_function(function, argnames=argnames) + self._contribution.set_equation(function.__name__) + self.calc_obj = function + self._rebuild_graph() + + def set_profile(self, profile, xname=None, yname=None, dyname=None): + self._contribution.set_profile( + profile, xname=xname, yname=yname, dyname=dyname + ) + # no submodel is allowed ParametricModelFunction + + def evaluate(self): + return self._contribution._eq() class ParametricModelPDF(ParametricModel): @@ -199,6 +250,7 @@ def __init__( name, structure_file_path=None, from_model_name=None, + library="Diffpy", ): super().__init__(name=name) self.calc_obj = PDFGenerator(name) @@ -236,7 +288,7 @@ def __init__( ) sg = getattr(stru_parser, "spacegroup", None) self.space_group_symbol = sg.short_name if sg is not None else "P1" - if sg.number in DUAL_ORIGIN_SG_NUMBERS: + if sg.number in DUAL_ORIGIN_SG_NUMBERS or library == "ObjCryst": structure = loadCrystal(structure_file_path) self.calc_obj.setStructure(structure) else: @@ -369,10 +421,18 @@ def constrain_symmetry(self, spacegroup_symbol=None, use_uiso=True): "constrained_or_constant" ] = True + def _rebuild_graph(self): + old_graph = self._graph + self._graph = nx.DiGraph() + self._construct_parameter_graph( + # PDFGenerator itself holds parameters + self.calc_obj, + prefix="", + old_graph=old_graph, + ) + def set_profile(self, profile): self.calc_obj.set_profile(profile) - self._yname = self.calc_obj.profile.ypar.name - self._dyname = self.calc_obj.profile.dypar.name # no submodel is allowed ParametricModelPDF def evaluate(self): diff --git a/src/diffpy/apps/refinebase/refinement_playbook.md b/src/diffpy/apps/refinebase/refinement_playbook.md index 722b41f..116366c 100644 --- a/src/diffpy/apps/refinebase/refinement_playbook.md +++ b/src/diffpy/apps/refinebase/refinement_playbook.md @@ -112,4 +112,4 @@ Notes specific to this case: `pdf_ni`/`pdf_ni_neutron`/`pdf_ni_partial` share on ## Unverified — check before relying on - Exact pairing of `weights`/`restraints`/`metas` in `solve`. -- Whether the live connected `add_pdf_model` accepts `structure_lib` ("Diffpy"/"PyObjcryst") — seen on one live schema fetch but absent from the server source reviewed here. \ No newline at end of file +- Whether the live connected `add_pdf_model` accepts `structure_lib` ("Diffpy"/"PyObjcryst") — seen on one live schema fetch but absent from the server source reviewed here. diff --git a/src/diffpy/apps/refinebase/refinement_session.py b/src/diffpy/apps/refinebase/refinement_session.py index 7a79fa9..084eeab 100644 --- a/src/diffpy/apps/refinebase/refinement_session.py +++ b/src/diffpy/apps/refinebase/refinement_session.py @@ -1,9 +1,10 @@ import uuid from collections import OrderedDict +from collections.abc import Callable from functools import wraps import numpy -from scipy.optimize import least_squares +from scipy.optimize import leastsq from diffpy.apps.refinebase.parametric_model import ( ParametricModelEquation, @@ -46,7 +47,12 @@ def wrapper(self, *args, **kwargs): return wrapper def add_profile_from_file( - self, profile_path: str, profile_name: str = None + self, + profile_path: str, + profile_name: str = None, + xname: str = "x", + yname: str = "y", + dyname: str = "dy", ): if profile_name is not None and profile_name in self.profiles_dict: raise ValueError(f"Profile with ID {profile_name} already exists.") @@ -61,10 +67,24 @@ def add_profile_from_file( parser = PDFParser() parser.parse_file(profile_path) profile.load_parsed_data(parser) + profile.xpar.name = xname + profile._xname = xname + profile.ypar.name = yname + profile._yname = yname + profile.dypar.name = dyname + profile._dyname = dyname self.profiles_dict[profile_name] = profile def add_profile_from_arrays( - self, xarray, yarray, dx=None, dy=None, profile_name: str = None + self, + xarray, + yarray, + dx=None, + dy=None, + profile_name: str = None, + xname: str = "x", + yname: str = "y", + dyname: str = "dy", ): if profile_name is not None and profile_name in self.profiles_dict: raise ValueError(f"Profile with ID {profile_name} already exists.") @@ -72,6 +92,12 @@ def add_profile_from_arrays( profile_name = str(uuid.uuid4()) profile = Profile() profile.setObservedProfile(xarray, yarray, dx=dx, dy=dy) + profile.xpar.name = xname + profile._xname = xname + profile.ypar.name = yname + profile._yname = yname + profile.dypar.name = dyname + profile._dyname = dyname self.profiles_dict[profile_name] = profile @check_profile_exists @@ -134,6 +160,7 @@ def add_pdf_model( model_name: str, structure_file_path=None, from_model_name=None, + library="Diffpy", ): from diffpy.apps.refinebase.parametric_model import ( ParametricModelPDF, @@ -145,6 +172,7 @@ def add_pdf_model( pdf_model = ParametricModelPDF( model_name, structure_file_path=structure_file_path, + library=library, ) elif from_model_name is not None: if from_model_name not in self.models_dict: @@ -152,7 +180,9 @@ def add_pdf_model( f"Model with ID {from_model_name} does not exist." ) pdf_model = ParametricModelPDF( - model_name, from_model_name=self.models_dict[from_model_name] + model_name, + from_model_name=self.models_dict[from_model_name], + library=library, ) else: raise ValueError( @@ -160,6 +190,23 @@ def add_pdf_model( ) self.models_dict[model_name] = pdf_model + def add_function_model( + self, + model_name: str, + function: Callable | str, + argnames: list[str] | None = None, + ): + from diffpy.apps.refinebase.parametric_model import ( + ParametricModelFunction, + ) + + if model_name in self.models_dict: + raise ValueError(f"Model with ID {model_name} already exists.") + function_model = ParametricModelFunction( + model_name, function, argnames=argnames + ) + self.models_dict[model_name] = function_model + def remove_model(self, model_name: str): if model_name not in self.models_dict: raise ValueError(f"Model with ID {model_name} does not exist.") @@ -315,8 +362,12 @@ def _solve( for i in range(len(models)): if isinstance(models[i], ParametricModelEquation): models[i].set_profile(profiles[i]) - models[i].calc_obj.set_residual_equation(residual_equations[i]) - recipe.add_contribution(models[i].calc_obj, weight=weights[i]) + models[i]._contribution.set_residual_equation( + residual_equations[i] + ) + recipe.add_contribution( + models[i]._contribution, weight=weights[i] + ) elif isinstance(models[i], ParametricModelPDF): contribution = FitContribution(models[i].name) contribution.add_profile_generator(models[i].calc_obj) @@ -340,40 +391,23 @@ def _solve( continue recipe.add_variable(var, name=variable_names[i]) - residual_fn = recipe.residual - if verbose_iterations: - call_counter = {"n": 0} - - def _verbose_residual(p, _orig=residual_fn, _counter=call_counter): - r = _orig(p) - _counter["n"] += 1 - if _counter["n"] <= verbose_iterations: - names = recipe.getNames() - print(f"--- solve() call {_counter['n']} ---") - for pname, pval in zip(names, p): - print(f" {pname} = {pval}") - print( - " sum(residual**2) = " - f"{numpy.sum(numpy.asarray(r) ** 2):.6f}" - ) - return r - - residual_fn = _verbose_residual - recipe.fix("all") - for i in range(len(variable_names)): - recipe.free(variable_names[i]) - least_squares( - recipe.residual, - recipe.getValues(), - ) - return FitResults(recipe).get_results_string() + for variable_name in variable_names: + recipe.free(variable_name) + # least_squares(recipe.residual, recipe.getValues(), x_scale="jac") + leastsq(recipe.residual, recipe.getValues()) + # NOTE: non-scalar value will raise error in `get_results_string` + try: + result_string = FitResults(recipe).get_results_string() + except TypeError: + result_string = "Refinement Finished." + return result_string def solve( self, profile_names, model_names, - variable_names, + variable_names=[], residual_equations=None, constraints=None, restraints=None, @@ -406,6 +440,13 @@ def solve( if sgpar_name in variable_names: continue variable_names.append(sgpar_name) + else: + for submodel in model._submodels: + if isinstance(submodel, ParametricModelPDF): + for sgpar_name in submodel.sgpar_names: + if sgpar_name in variable_names: + continue + variable_names.append(sgpar_name) return self._solve( profiles=profiles, diff --git a/tests/data/pb.cif b/tests/data/pb.cif new file mode 100644 index 0000000..876b2c8 --- /dev/null +++ b/tests/data/pb.cif @@ -0,0 +1,240 @@ +#------------------------------------------------------------------------------ +#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ +#$Revision: 966 $ +#$URL: svn://cod.ibt.lt/cod/cif/9/9008477.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_9008477 +_space_group_IT_number 225 +_symmetry_space_group_name_Hall '-F 4 2 3' +_symmetry_space_group_name_H-M 'F m -3 m' +_[local]_cod_cif_authors_sg_H-M 'F m 3 m' +loop_ +_publ_author_name +'Wyckoff R W G' +_publ_section_title +; + Second edition. 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+3.487047343848612257e+01 1.398137751185628101e-02 +3.488047357425855921e+01 1.395468197589581037e-02 +3.489047371003099585e+01 1.392662115578321633e-02 +3.490047384580343248e+01 1.389719854184281317e-02 +3.491047398157586912e+01 1.386641775532927723e-02 +3.492047411734830575e+01 1.383428254779582936e-02 +3.493047425312074239e+01 1.380079680060691469e-02 +3.494047438889317903e+01 1.376596452459907631e-02 +3.495047452466561566e+01 1.372978985988072484e-02 +3.496047466043805230e+01 1.369227707574577867e-02 +3.497047479621048893e+01 1.365343057066839214e-02 +3.498047493198292557e+01 1.361325487233357688e-02 +3.499047506775536220e+01 1.357175463765739921e-02 diff --git a/tests/helper.py b/tests/helper.py index 2c2524c..ed2087f 100644 --- a/tests/helper.py +++ b/tests/helper.py @@ -212,3 +212,49 @@ def makeContribution(name, generator, profile): name: par.value for name, par in recipe._parameters.items() } return diffpy_pv_dict + + +def run_nanoparticle_example(): + ciffile = Path(__file__).parent / "data/pb.cif" + grdata = Path(__file__).parent / "data/pb_100_qmin1.gr" + + pdfprofile = Profile() + pdfparser = PDFParser() + pdfparser.parse_file(grdata) + pdfprofile.load_parsed_data(pdfparser) + pdfprofile.set_calculation_range(xmin=0.1, xmax=20) + + pdfcontribution = FitContribution("pdf") + pdfcontribution.set_profile(pdfprofile, xname="r") + + pdfgenerator = PDFGenerator("G") + pdfgenerator.setQmax(30.0) + stru = loadCrystal(ciffile) + pdfgenerator.setStructure(stru) + pdfcontribution.add_profile_generator(pdfgenerator) + + # Register the nanoparticle shape factor. + from diffpy.srfit.pdf.characteristicfunctions import spherical_particle + + pdfcontribution.register_function(spherical_particle, name="f") + + # Now we set up the fitting equation. + pdfcontribution.set_equation("f * G") + + # Now make the recipe. Make sure we fit the characteristic function shape + # parameters, in this case 'psize', which is the diameter of the particle. + recipe = FitRecipe() + recipe.add_contribution(pdfcontribution) + + phase = pdfgenerator.phase + for par in phase.sgpars: + recipe.add_variable(par) + + recipe.add_variable(pdfcontribution.particle_diameter, 20) + recipe.add_variable(pdfgenerator.scale, 1) + recipe.add_variable(pdfgenerator.delta2, 0) + leastsq(recipe.residual, recipe.get_values()) + diffpy_pv_dict = { + name: par.value for name, par in recipe._parameters.items() + } + return diffpy_pv_dict diff --git a/tests/test_parametric_model.py b/tests/test_parametric_model.py index c5c3f65..5c690a1 100644 --- a/tests/test_parametric_model.py +++ b/tests/test_parametric_model.py @@ -5,6 +5,7 @@ from diffpy.apps.refinebase.parametric_model import ( ParametricModelEquation, + ParametricModelFunction, ParametricModelPDF, ) from diffpy.srfit.fitbase import ( @@ -88,3 +89,55 @@ def test_parametric_pdf_model_parameters(): assert set(parameter_names).issubset(set(pdf_model.parameters.keys())) pdf_model.constrain_symmetry("Fm-3m") assert set(parameter_names) == set(pdf_model.independent_parameters.keys()) + + +def test_parametric_function_model(): + # C1: Create a ParametricModelFunction with a simple function + # Expect the model to be initialized correctly with the function + # registered + def sine_func(x): + return numpy.sin(x) + + xobs = numpy.arange(100) + expected_y = sine_func(xobs) + profile = Profile() + profile.set_observed_profile(xobs, expected_y) + func_model = ParametricModelFunction("func_model", function=sine_func) + func_model.set_profile(profile) + actual_y = func_model.evaluate() + assert numpy.allclose(actual_y, expected_y, rtol=1e-6) + expected_pnames = ["func_model.x"] + assert list(expected_pnames) == list(func_model.parameters.keys()) + # C2: Create a PrametricModelFunction with a characteristic function + # Expect the model to evaluate correctly with the characteristic function + spherical_fun = ParametricModelFunction( + "spherical_func_model", function="spherical_particle" + ) + expected_pnames = [ + "spherical_func_model.r", + "spherical_func_model.particle_diameter", + ] + actual_pnames = list(spherical_fun.parameters.keys()) + assert set(expected_pnames) == set(actual_pnames) + xobs = numpy.arange(100) + expected_y = sine_func(xobs) + profile = Profile() + profile.set_observed_profile(xobs, expected_y) + spherical_fun.set_profile(profile, xname="r") + spherical_fun.parameters[ + "spherical_func_model.particle_diameter" + ].value = 10 + r = xobs + particle_diameter = 10 + # copied from diffpy.srfit.pdf.characteristic_functions.spherical_particle + # start + characteristic_function = numpy.zeros(numpy.shape(r), dtype=float) + scaled_r = numpy.array(r, dtype=float) / particle_diameter + inside = scaled_r < 1.0 + scaled_r_inside = scaled_r[inside] + characteristic_function[inside] = ( + 1.0 - 1.5 * scaled_r_inside + 0.5 * scaled_r_inside**3 + ) + # end + expected_y = characteristic_function + assert numpy.allclose(spherical_fun.evaluate(), expected_y, rtol=1e-6) diff --git a/tests/test_refinement_session.py b/tests/test_refinement_session.py index 59ba6b5..dc23023 100644 --- a/tests/test_refinement_session.py +++ b/tests/test_refinement_session.py @@ -1,7 +1,11 @@ from pathlib import Path import numpy -from helper import run_multi_contribution_example, run_ni_example +from helper import ( + run_multi_contribution_example, + run_nanoparticle_example, + run_ni_example, +) from diffpy.apps.refinebase.refinement_session import RefinementSession @@ -283,3 +287,68 @@ def test_refine_multi_contribution(): multi_contribution_refined_parameters["Biso_0_si"], rtol=1e-2, ) + + +def test_refine_nanoparticle_example(): + session = RefinementSession() + session.add_profile_from_file( + profile_path=str(_DATA_DIR / "pb_100_qmin1.gr"), + profile_name="pb", + ) + session.set_profile_calculation_range( + profile_name="pb", xmin=0.1, xmax=20.0 + ) + session.update_profile_meta(profile_name="pb", meta={"qmax": 30.0}) + # default argname is ['r', 'particle_diameter'] + # xname must match the one in profile + # default xname in profile is "x" + session.add_function_model( + function="spherical_particle", model_name="f", argnames=["x", "psize"] + ) + session.add_pdf_model( + model_name="pdf", + structure_file_path=str(_DATA_DIR / "pb.cif"), + ) + session.constrain_pdf_model_space_group_symmetry(model_name="pdf") + session.add_equation_model(model_name="main", equation_str="f*pdf") + session.combine_models( + parent_model_name="main", child_model_names=["f", "pdf"] + ) + session.set_variables_value( + { + "f.psize": 20, + "pdf.scale": 1, + "pdf.delta2": 0, + "pdf.phase.Pb0.Uiso": 0.5 / 8 / numpy.pi**2, + } + ) + refined_parameters = session.solve( + profile_names=["pb"], + model_names=["main"], + variable_names=[ + "f.psize", + "pdf.scale", + "pdf.delta2", + ], + include_sgpars=True, + ) + refined_parameters = run_nanoparticle_example() + name_to_cmi_name = { + "pdf.phase.lattice.a": "a", + "f.psize": "particle_diameter", + "pdf.scale": "scale", + "pdf.delta2": "delta2", + } + for name, cmi_name in name_to_cmi_name.items(): + assert numpy.isclose( + session.get_variable(name)["value"], + refined_parameters[cmi_name], + rtol=1e-2, + ) + + assert numpy.isclose( + session.get_variable("pdf.phase.Pb0.Uiso")["value"] + * (8 * numpy.pi**2), + refined_parameters["Biso_0"], + rtol=1e-2, + ) From eba52171682ed6cb878ab6648c7499e8dbec050c Mon Sep 17 00:00:00 2001 From: Yuchen Xiao Date: Sat, 19 Sep 2026 18:42:57 -0400 Subject: [PATCH 2/3] test: add tests for using serever for nanoparticle case refinement --- .../apps/refinebase/refinement_playbook.md | 16 +- .../apps/refinebase/refinement_server.py | 67 ++++- .../apps/refinebase/refinement_session.py | 3 +- tests/test_refinement_server.py | 284 +++++++++++++++++- tests/test_refinement_session.py | 6 +- 5 files changed, 354 insertions(+), 22 deletions(-) diff --git a/src/diffpy/apps/refinebase/refinement_playbook.md b/src/diffpy/apps/refinebase/refinement_playbook.md index 116366c..0ba2a6e 100644 --- a/src/diffpy/apps/refinebase/refinement_playbook.md +++ b/src/diffpy/apps/refinebase/refinement_playbook.md @@ -6,9 +6,9 @@ Call `list_models()` / `list_profiles()` first (session is a shared global singl ## MCP call-format rules -- **Always pass explicit `model_name`/`profile_name`.** `add_equation_model`/`add_pdf_model` default `model_name` to a UUID computed once at import time — every omitted call gets the *same* value. `profile_name` defaults to `None` and gets echoed straight into the confirmation message. -- **`combine_models(parent_model_name, child_model_names, symbol)`: call once per child.** `symbol` is one required string, no default. Use `symbol` = the child's own name, unless deliberately renaming an equation-model child (never a PDF child — mismatches there just log a warning, nothing renames). Only an equation model can be a parent. -- **`add_pdf_model(model_name=..., from_model_name=)` shares structure, not values.** Lattice/xyz/ADP(Uiso or Biso)/occupancy become the *same* live object as the source — set them once, on the source, never per clone. Generator params (`scale`, `qdamp`, `qbroad`, `delta1`, `delta2`) are NOT shared — set each clone's separately or tie them with a `solve` constraint. Constrain symmetry on the source **before** cloning. +- **Always pass explicit `model_name`/`profile_name`.** `add_equation_model`/`add_pdf_model` default `model_name` to a UUID computed once at import time — every omitted call gets the _same_ value. `profile_name` defaults to `None` and gets echoed straight into the confirmation message. +- **`combine_models(parent_model_name, child_model_names)`: call once per child.** The child is registered into the parent's equation under its own model name. Only an equation model can be a parent. +- **`add_pdf_model(model_name=..., from_model_name=)` shares structure, not values.** Lattice/xyz/ADP(Uiso or Biso)/occupancy become the _same_ live object as the source — set them once, on the source, never per clone. Generator params (`scale`, `qdamp`, `qbroad`, `delta1`, `delta2`) are NOT shared — set each clone's separately or tie them with a `solve` constraint. Constrain symmetry on the source **before** cloning. - **`solve`**: `profile_names`/`model_names`/`residual_equations`/`weights` must be equal length, one entry per contribution. `constraints` is exactly two dicts: `[0]` helper-variable -> initial value, `[1]` variable -> constraint-equation string. Pass `name=` to inspect later via `list_recipe_parameters`. `include_sgpars=true` auto-adds symmetry-freed structural params instead of listing each one. - **Parsing results**: `check_profile_meta`/`list_profiles`/`list_models` -> plain JSON. `get_variable`/`list_model_parameters`/`list_recipe_parameters` -> formatted text (`"Variable 'x': 0.42"`), parse it yourself. `get_model_evaluation`/`get_model_residual` write a JSON array to `data_path`; `get_profile_data` writes `{"xobs":[...], "yobs":[...]}` to `data_path` (no `dyobs`/calculated curve). `solve` returns a fit-report string. Errors come back as `"{ExceptionType}: message"`. @@ -17,8 +17,8 @@ Call `list_models()` / `list_profiles()` first (session is a shared global singl ```jsonc add_profile_from_arrays(xarray=[...], yarray=[...], profile_name="sine_profile") add_equation_model(model_name="sub", equation_str="a*x") -add_equation_model(model_name="main", equation_str="A*sin(u)") -combine_models(parent_model_name="main", child_model_names=["sub"], symbol="u") // "u" renames sub into the parent equation +add_equation_model(model_name="main", equation_str="A*sin(sub)") +combine_models(parent_model_name="main", child_model_names=["sub"]) // "sub" is registered under its own model name set_variables_value(name_value_dict={"main.A": 0.8, "main.sub.a": 0.5}) solve(profile_names=["sine_profile"], model_names=["main"], variable_names=["main.A", "main.sub.a"], name="sine_fit") @@ -43,7 +43,7 @@ solve(profile_names=["ni_profile"], model_names=["pdf"], // -- optional: promote to a free scale factor via a wrapping equation model -- set_variables_value(name_value_dict={"pdf.scale": 1}) // freeze pdf's own scale at 1 add_equation_model(model_name="ni_model", equation_str="s*pdf") -combine_models(parent_model_name="ni_model", child_model_names=["pdf"], symbol="pdf") +combine_models(parent_model_name="ni_model", child_model_names=["pdf"]) set_variables_value(name_value_dict={"ni_model.s": 0.4}) solve(profile_names=["ni_profile"], model_names=["ni_model"], variable_names=["ni_model.s", "pdf.delta2", "pdf.qdamp", "pdf.qbroad"], @@ -73,8 +73,8 @@ constrain_pdf_model_space_group_symmetry(model_name="pdf_si") add_pdf_model(model_name="pdf_si_partial", from_model_name="pdf_si") add_equation_model(model_name="main", equation_str="scale * (pdf_ni_partial + pdf_si_partial)") -combine_models(parent_model_name="main", child_model_names=["pdf_ni_partial"], symbol="pdf_ni_partial") -combine_models(parent_model_name="main", child_model_names=["pdf_si_partial"], symbol="pdf_si_partial") +combine_models(parent_model_name="main", child_model_names=["pdf_ni_partial"]) +combine_models(parent_model_name="main", child_model_names=["pdf_si_partial"]) set_variables_value(name_value_dict={ "pdf_ni.qdamp": 0.055, "pdf_ni_neutron.qdamp": 0.030, "pdf_ni_partial.qdamp": 0.052, diff --git a/src/diffpy/apps/refinebase/refinement_server.py b/src/diffpy/apps/refinebase/refinement_server.py index 03e580a..8823104 100644 --- a/src/diffpy/apps/refinebase/refinement_server.py +++ b/src/diffpy/apps/refinebase/refinement_server.py @@ -2,6 +2,7 @@ import json import logging import uuid +from collections.abc import Callable from functools import wraps from pathlib import Path from typing import Annotated @@ -60,9 +61,18 @@ async def refinement_playbook(): async def add_profile_from_file( profile_path: Annotated[str, "Path to the profile file"], profile_name: Annotated[str, "Unique name for the profile"] = None, + xname: Annotated[str, "Name of the x-axis for the profile"] = "x", + yname: Annotated[str, "Name of the y-axis for the profile"] = "y", + dyname: Annotated[str, "Name of the y-uncertainty for the profile"] = "dy", ) -> str: """Add a profile to the refinement session from a file.""" - session.add_profile_from_file(profile_path, profile_name=profile_name) + session.add_profile_from_file( + profile_path, + profile_name=profile_name, + xname=xname, + yname=yname, + dyname=dyname, + ) return f"Profile {profile_name} added successfully." @@ -74,10 +84,20 @@ async def add_profile_from_arrays( dx: Annotated[list, "Uncertainties in the x-values"] = None, dy: Annotated[list, "Uncertainties in the y-values"] = None, profile_name: Annotated[str, "Unique name for the profile"] = None, + xname: Annotated[str, "Name of the x-axis for the profile"] = "x", + yname: Annotated[str, "Name of the y-axis for the profile"] = "y", + dyname: Annotated[str, "Name of the y-uncertainty for the profile"] = "dy", ) -> str: """Add a profile to the refinement session from arrays.""" session.add_profile_from_arrays( - xarray, yarray, dx=dx, dy=dy, profile_name=profile_name + xarray, + yarray, + dx=dx, + dy=dy, + profile_name=profile_name, + xname=xname, + yname=yname, + dyname=dyname, ) return f"Profile {profile_name} added successfully." @@ -189,6 +209,44 @@ async def add_pdf_model( return f"Model {model_name} added successfully." +@mcp.tool() +@tool_errors +async def add_function_model( + model_name: Annotated[str, "Name of the parametric model"], + function: Annotated[Callable | str, "Function or callable for the model"], + argnames: Annotated[ + list[str] | None, "Argument names for the function" + ] = None, +) -> str: + """ + Add a function model to the refinement session. + + function can be either a callable or a string representing + the pre-defined function. + One and only one of func or characteristic_func_name must be provided. + Allowed value for characteristic_func_name: + "spherical_particle", + "spheroidal_particle", + "lognormal_spherical_particle", + "sheet_particle", + "shell_particle", + "SASCF", + "sphericalCF", + "spheroidalCF", + "spheroidalCF2", + "lognormalSphericalCF", + "sheetCF", + "shellCF", + "shellCF2", + """ + session.add_function_model( + model_name=model_name, + function=function, + argnames=argnames, + ) + return f"Model {model_name} added successfully." + + @mcp.tool() @tool_errors async def set_model_equation( @@ -299,14 +357,11 @@ async def combine_models( child_model_names: Annotated[ list[str], "Names of the child parametric models" ], - symbol: Annotated[ - str, "Symbol to use for child model in the parent model's equation" - ], ) -> str: """ Combine two parametric models by registering the child to the parent model. """ - session.combine_models(parent_model_name, child_model_names, symbol) + session.combine_models(parent_model_name, child_model_names) return ( f"Models {parent_model_name} and " f"{child_model_names} combined successfully." diff --git a/src/diffpy/apps/refinebase/refinement_session.py b/src/diffpy/apps/refinebase/refinement_session.py index 084eeab..4576e78 100644 --- a/src/diffpy/apps/refinebase/refinement_session.py +++ b/src/diffpy/apps/refinebase/refinement_session.py @@ -216,7 +216,6 @@ def combine_models( self, parent_model_name: str, child_model_names: list[str], - symbol: str = None, ): if parent_model_name not in self.models_dict: raise ValueError( @@ -231,7 +230,7 @@ def combine_models( parent_model = self.models_dict[parent_model_name] for child_model_name in child_model_names: child_model = self.models_dict[child_model_name] - parent_model.register_submodel(child_model, symbol) + parent_model.register_submodel(child_model) @check_model_exists def set_model_equation(self, model_name: str, equation: str): diff --git a/tests/test_refinement_server.py b/tests/test_refinement_server.py index bf1a2f6..b7cf3fb 100644 --- a/tests/test_refinement_server.py +++ b/tests/test_refinement_server.py @@ -2,7 +2,11 @@ import numpy import pytest -from helper import run_ni_example +from helper import ( + run_multi_contribution_example, + run_nanoparticle_example, + run_ni_example, +) from mcp import Client from diffpy.apps.refinebase.refinement_server import mcp @@ -116,7 +120,6 @@ async def test_refine_ni(): { "parent_model_name": "ni_model", "child_model_names": ["pdf"], - "symbol": "pdf", }, ) variable_names = [ @@ -158,3 +161,280 @@ async def test_refine_ni(): ni_refined_parameters[cmi_name], rtol=1e-2, ) + + +@pytest.mark.anyio +async def test_refine_multi_contribution(): + from diffpy.apps.refinebase.refinement_server import session + + multi_contribution_refined_parameters = run_multi_contribution_example() + + async with Client(mcp, raise_exceptions=True) as mcp_client: + await mcp_client.call_tool( + "add_profile_from_file", + { + "profile_path": str(_DATA_DIR / "ni-q27r60-xray.gr"), + "profile_name": "ni_xray", + }, + ) + await mcp_client.call_tool( + "add_profile_from_file", + { + "profile_path": str(_DATA_DIR / "ni-q27r100-neutron.gr"), + "profile_name": "ni_neutron", + }, + ) + await mcp_client.call_tool( + "add_profile_from_file", + { + "profile_path": str(_DATA_DIR / "si-q27r60-xray.gr"), + "profile_name": "si_xray", + }, + ) + await mcp_client.call_tool( + "add_profile_from_file", + { + "profile_path": str(_DATA_DIR / "si90ni10-q27r60-xray.gr"), + "profile_name": "total_xray", + }, + ) + for profile_name in [ + "ni_xray", + "ni_neutron", + "si_xray", + "total_xray", + ]: + await mcp_client.call_tool( + "set_profile_calculation_range", + {"profile_name": profile_name, "xmax": 20}, + ) + await mcp_client.call_tool( + "add_pdf_model", + { + "structure_file_path": str(_DATA_DIR / "Ni.cif"), + "model_name": "pdf_ni", + }, + ) + await mcp_client.call_tool( + "constrain_pdf_model_space_group_symmetry", + {"model_name": "pdf_ni"}, + ) + await mcp_client.call_tool( + "add_pdf_model", + {"from_model_name": "pdf_ni", "model_name": "pdf_ni_neutron"}, + ) + await mcp_client.call_tool( + "add_pdf_model", + {"from_model_name": "pdf_ni", "model_name": "pdf_ni_partial"}, + ) + await mcp_client.call_tool( + "add_pdf_model", + { + "structure_file_path": str(_DATA_DIR / "si.cif"), + "model_name": "pdf_si", + }, + ) + await mcp_client.call_tool( + "constrain_pdf_model_space_group_symmetry", + {"model_name": "pdf_si"}, + ) + await mcp_client.call_tool( + "add_pdf_model", + {"from_model_name": "pdf_si", "model_name": "pdf_si_partial"}, + ) + await mcp_client.call_tool( + "add_equation_model", + { + "model_name": "main", + "equation_str": "scale * (pdf_ni_partial + pdf_si_partial)", + }, + ) + await mcp_client.call_tool( + "combine_models", + { + "parent_model_name": "main", + "child_model_names": ["pdf_ni_partial", "pdf_si_partial"], + }, + ) + await mcp_client.call_tool( + "set_variables_value", + { + "name_value_dict": { + "pdf_ni.qdamp": 0.055, + "pdf_ni_neutron.qdamp": 0.030, + "pdf_ni_partial.qdamp": 0.052, + "pdf_si.qdamp": 0.051, + "pdf_si_partial.qdamp": 0.052, + "main.scale": 1.0, + "pdf_si.scale": 1.0, + "pdf_ni.scale": 1.0, + }, + }, + ) + await mcp_client.call_tool( + "solve", + { + "profile_names": [ + "ni_xray", + "ni_neutron", + "si_xray", + "total_xray", + ], + "model_names": ["pdf_ni", "pdf_ni_neutron", "pdf_si", "main"], + "residual_equations": ["resv", "resv", "resv", "resv"], + "constraints": [ + { + "pscale": 0.8, + "ni_delta2": 2.5, + "si_delta2": 2.5, + }, + { + "pdf_ni.delta2": "ni_delta2", + "pdf_ni_neutron.delta2": "ni_delta2", + "main.pdf_ni_partial.delta2": "ni_delta2", + "pdf_si.delta2": "si_delta2", + "main.pdf_si_partial.delta2": "si_delta2", + "main.pdf_si_partial.scale": "1 - pscale", + "main.pdf_ni_partial.scale": "pscale", + }, + ], + "variable_names": [ + "pdf_ni.scale", + "pdf_si.scale", + "pdf_ni_neutron.scale", + "main.scale", + "pscale", + "pdf_ni.phase.lattice.a", + "pdf_ni.phase.Ni0.Uiso", + "pdf_si.phase.a", + "pdf_si.phase.Si.Biso", + "ni_delta2", + "si_delta2", + ], + }, + ) + name_to_cmi_name = { + "pdf_ni.scale": "xscale_ni", + "pdf_si.scale": "xscale_si", + "pdf_ni_neutron.scale": "nscale_ni", + "main.scale": "xscale_sini", + "pscale": "pscale_sini_ni", + "pdf_ni.phase.lattice.a": "a_ni", + "pdf_si.phase.a": "a_si", + "ni_delta2": "delta2_ni", + "si_delta2": "delta2_si", + } + for name, cmi_name in name_to_cmi_name.items(): + assert numpy.isclose( + session.get_variable(name)["value"], + multi_contribution_refined_parameters[cmi_name], + rtol=1e-2, + ) + assert numpy.isclose( + session.get_variable("pdf_ni.phase.Ni0.Uiso")["value"] + * 8 + * numpy.pi**2, + multi_contribution_refined_parameters["Biso_0_ni"], + rtol=1e-2, + ) + assert numpy.isclose( + session.get_variable("pdf_si.phase.Si.Biso")["value"], + multi_contribution_refined_parameters["Biso_0_si"], + rtol=1e-2, + ) + + +@pytest.mark.anyio +async def test_refine_nanoparticle_example(): + from diffpy.apps.refinebase.refinement_server import session + + refined_parameters = run_nanoparticle_example() + + async with Client(mcp, raise_exceptions=True) as mcp_client: + await mcp_client.call_tool( + "add_profile_from_file", + { + "profile_path": str(_DATA_DIR / "pb_100_qmin1.gr"), + "profile_name": "pb", + }, + ) + await mcp_client.call_tool( + "set_profile_calculation_range", + {"profile_name": "pb", "xmin": 0.1, "xmax": 20.0}, + ) + await mcp_client.call_tool( + "update_profile_meta", + {"profile_name": "pb", "meta": {"qmax": 30.0}}, + ) + await mcp_client.call_tool( + "add_function_model", + { + "model_name": "f", + "function": "spherical_particle", + "argnames": ["x", "psize"], + }, + ) + await mcp_client.call_tool( + "add_pdf_model", + { + "model_name": "pdf", + "structure_file_path": str(_DATA_DIR / "pb.cif"), + }, + ) + await mcp_client.call_tool( + "constrain_pdf_model_space_group_symmetry", + {"model_name": "pdf"}, + ) + await mcp_client.call_tool( + "add_equation_model", + {"model_name": "main", "equation_str": "f*pdf"}, + ) + await mcp_client.call_tool( + "combine_models", + { + "parent_model_name": "main", + "child_model_names": ["f", "pdf"], + }, + ) + await mcp_client.call_tool( + "set_variables_value", + { + "name_value_dict": { + "f.psize": 20, + "pdf.scale": 1, + "pdf.delta2": 0, + "pdf.phase.Pb0.Uiso": 0.5 / 8 / numpy.pi**2, + }, + }, + ) + await mcp_client.call_tool( + "solve", + { + "profile_names": ["pb"], + "model_names": ["main"], + "variable_names": [ + "f.psize", + "pdf.scale", + "pdf.delta2", + ], + "include_sgpars": True, + }, + ) + name_to_cmi_name = { + "pdf.phase.lattice.a": "a", + "f.psize": "particle_diameter", + "pdf.scale": "scale", + "pdf.delta2": "delta2", + } + for name, cmi_name in name_to_cmi_name.items(): + assert numpy.isclose( + session.get_variable(name)["value"], + refined_parameters[cmi_name], + rtol=1e-2, + ) + assert numpy.isclose( + session.get_variable("pdf.phase.Pb0.Uiso")["value"] + * (8 * numpy.pi**2), + refined_parameters["Biso_0"], + rtol=1e-2, + ) diff --git a/tests/test_refinement_session.py b/tests/test_refinement_session.py index dc23023..d72c7e5 100644 --- a/tests/test_refinement_session.py +++ b/tests/test_refinement_session.py @@ -16,10 +16,8 @@ def test_refine_sine(sine_profile): # C1: Refinement session without additional calculator or functions session = RefinementSession() session.add_equation_model(model_name="sub", equation_str="a*x") - session.add_equation_model(model_name="main", equation_str="A*sin(u)") - session.combine_models( - parent_model_name="main", child_model_names=["sub"], symbol="u" - ) + session.add_equation_model(model_name="main", equation_str="A*sin(sub)") + session.combine_models(parent_model_name="main", child_model_names=["sub"]) session.set_variables_value( name_value_dict={ "main.A": 0.8, From 62630c0e2de9b34fcc5c97952feef9046499744d Mon Sep 17 00:00:00 2001 From: Yuchen Xiao Date: Tue, 22 Sep 2026 20:03:39 -0400 Subject: [PATCH 3/3] chore: clear objs after each test --- tests/test_refinement_server.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/tests/test_refinement_server.py b/tests/test_refinement_server.py index b7cf3fb..0805d8d 100644 --- a/tests/test_refinement_server.py +++ b/tests/test_refinement_server.py @@ -19,6 +19,17 @@ def anyio_backend(): return "asyncio" +@pytest.fixture(autouse=True) +def clear_session(): + # The MCP server uses a module-level singleton session; reset it so + # models/profiles from one test don't leak into the next. + from diffpy.apps.refinebase.refinement_server import session + + session.clear() + yield + session.clear() + + @pytest.mark.anyio async def test_refine_sine(): # C1: Set up the MCP client and do a sine refinement