diff --git a/news/pdf-pack.rst b/news/pdf-pack.rst new file mode 100644 index 0000000..5620683 --- /dev/null +++ b/news/pdf-pack.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add source code from ``diffpy.srfit.pdf`` to ``diffpy.cmipdf``. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/requirements/conda.txt b/requirements/conda.txt index 24ce15a..6b826ba 100644 --- a/requirements/conda.txt +++ b/requirements/conda.txt @@ -1 +1,3 @@ numpy +diffpy.srfit +diffpy.structure diff --git a/src/diffpy/cmipdf/__init__.py b/src/diffpy/cmipdf/__init__.py index c7fa627..6b1395b 100644 --- a/src/diffpy/cmipdf/__init__.py +++ b/src/diffpy/cmipdf/__init__.py @@ -4,7 +4,8 @@ # (c) 2025 Simon Billinge. # All rights reserved. # -# File coded by: Caden Myers, Simon Billinge, and members of the Billinge group. +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. # # See GitHub contributions for a more detailed list of contributors. # https://github.com/diffpy/diffpy.cmipdf/graphs/contributors @@ -14,9 +15,16 @@ ############################################################################## """The code of the PDF pack of the diffpy.cmi package.""" +from diffpy.cmipdf.debyepdfgenerator import DebyePDFGenerator +from diffpy.cmipdf.pdfcontribution import PDFContribution +from diffpy.cmipdf.pdfgenerator import PDFGenerator +from diffpy.cmipdf.pdfparser import PDFParser + # package version from diffpy.cmipdf.version import __version__ # noqa +__all__ = ["PDFGenerator", "DebyePDFGenerator", "PDFContribution", "PDFParser"] + # silence the pyflakes syntax checker assert __version__ or True diff --git a/src/diffpy/cmipdf/basepdfgenerator.py b/src/diffpy/cmipdf/basepdfgenerator.py new file mode 100644 index 0000000..e3ab3e8 --- /dev/null +++ b/src/diffpy/cmipdf/basepdfgenerator.py @@ -0,0 +1,333 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 Simon Billinge. +# All rights reserved. +# +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""PDF profile generator base class. + +The BasePDFGenerator class interfaces with SrReal PDF calculators and is +used as a base for the PDFGenerator and DebyePDFGenerator classes. +""" + +__all__ = ["BasePDFGenerator"] + +import numpy + +from diffpy.srfit.exceptions import SrFitError +from diffpy.srfit.fitbase import ProfileGenerator +from diffpy.srfit.fitbase.parameter import ParameterAdapter +from diffpy.srfit.structure import struToParameterSet + +# FIXME - Parameter creation will have to be smarter once deeper calculator +# configuration is enabled. + + +class BasePDFGenerator(ProfileGenerator): + """Base class for calculating PDF profiles using SrReal. + + This works with diffpy.structure.Structure, pyobjcryst.crystal.Crystal and + pyobjcryst.molecule.Molecule instances. Note that the managed Parameters + are not created until the structure is added. + + Attributes + ---------- + _calc + PDFCalculator or DebyePDFCalculator instance for calculating + the PDF. + _phase + The structure ParameterSet used to calculate the profile. + stru + The structure objected adapted by _phase. + _lastr + The last value of r over which the PDF was calculated. This is + used to configure the calculator when r changes. + _pool + A multiprocessing.Pool for managing parallel computation. + + Managed Parameters + ------------------ + scale + Scale factor + delta1 + Linear peak broadening term + delta2 + Quadratic peak broadening term + qbroad + Resolution peak broadening term + qdamp + Resolution peak dampening term + Managed ParameterSets + The structure ParameterSet (SrRealParSet instance) used to + calculate the profile is named by the user. + + Usable Metadata + --------------- + stype + The scattering type "X" for x-ray, "N" for neutron (see + 'setScatteringType'). + qmax + The maximum scattering vector used to generate the PDF (see + setQmax). + qmin + The minimum scattering vector used to generate the PDF (see + setQmin). + scale + See Managed Parameters. + delta1 + See Managed Parameters. + delta2 + See Managed Parameters. + qbroad + See Managed Parameters. + qdamp + See Managed Parameters. + """ + + def __init__(self, name="pdf"): + """Initialize the generator.""" + ProfileGenerator.__init__(self, name) + + self._phase = None + self.stru = None + self.meta = {} + self._lastr = numpy.empty(0) + self._calc = None + + self._pool = None + + return + + _parnames = ["delta1", "delta2", "qbroad", "scale", "qdamp"] + + def _setCalculator(self, calc): + """Set the SrReal calculator instance. + + Setting the calculator creates Parameters from the variable + attributes of the SrReal calculator. + """ + self._calc = calc + for pname in self.__class__._parnames: + self.addParameter(ParameterAdapter(pname, self._calc, attr=pname)) + self.processMetaData() + return + + def parallel(self, ncpu, mapfunc=None): + """Run calculation in parallel. + + Attributes + ---------- + ncpu + Number of parallel processes. Revert to serial mode when 1. + mapfunc + A mapping function to use. If this is None (default), + multiprocessing.Pool.imap_unordered will be used. + + No return value. + """ + from diffpy.srreal.parallel import createParallelCalculator + + calc_serial = self._calc + if hasattr(calc_serial, "pqobj"): + calc_serial = calc_serial.pqobj + # revert to serial calculator for ncpu <= 1 + if ncpu <= 1: + self._calc = calc_serial + self._pool = None + return + # Why don't we let the user shoot his foot or test on single CPU? + # ncpu = min(ncpu, multiprocessing.cpu_count()) + if mapfunc is None: + import multiprocessing + + self._pool = multiprocessing.Pool(ncpu) + mapfunc = self._pool.imap_unordered + + self._calc = createParallelCalculator(calc_serial, ncpu, mapfunc) + return + + def processMetaData(self): + """Process the metadata once it gets set.""" + ProfileGenerator.processMetaData(self) + + stype = self.meta.get("stype") + if stype is not None: + self.setScatteringType(stype) + + qmax = self.meta.get("qmax") + if qmax is not None: + self.setQmax(qmax) + + qmin = self.meta.get("qmin") + if qmin is not None: + self.setQmin(qmin) + + for name in self.__class__._parnames: + val = self.meta.get(name) + if val is not None: + par = self.get(name) + par.setValue(val) + + return + + def setScatteringType(self, stype="X"): + """Set the scattering type. + + Attributes + ---------- + stype + "X" for x-ray, "N" for neutron, "E" for electrons, + or any registered type from diffpy.srreal from + ScatteringFactorTable.getRegisteredTypes(). + + Raises ValueError for unknown scattering type. + """ + self._calc.setScatteringFactorTableByType(stype) + # update the meta dictionary only if there was no exception + self.meta["stype"] = self.getScatteringType() + return + + def getScatteringType(self): + """Get the scattering type. + + See 'setScatteringType'. + """ + return self._calc.getRadiationType() + + def setQmax(self, qmax): + """Set the qmax value.""" + self._calc.qmax = qmax + self.meta["qmax"] = self.getQmax() + return + + def getQmax(self): + """Get the qmax value.""" + return self._calc.qmax + + def setQmin(self, qmin): + """Set the qmin value.""" + self._calc.qmin = qmin + self.meta["qmin"] = self.getQmin() + return + + def getQmin(self): + """Get the qmin value.""" + return self._calc.qmin + + def setStructure(self, stru, name="phase", periodic=True): + """Set the structure that will be used to calculate the PDF. + + This creates a DiffpyStructureParSet, ObjCrystCrystalParSet or + ObjCrystMoleculeParSet that adapts stru to a ParameterSet interface. + See those classes (located in diffpy.srfit.structure) for how they are + used. The resulting ParameterSet will be managed by this generator. + + Attributes + ---------- + stru + diffpy.structure.Structure, pyobjcryst.crystal.Crystal or + pyobjcryst.molecule.Molecule instance. Default None. + name + A name to give to the managed ParameterSet that adapts stru + (default "phase"). + periodic + The structure should be treated as periodic (default + True). Note that some structures do not support + periodicity, in which case this will have no effect on the + PDF calculation. + """ + + # Create the ParameterSet + parset = struToParameterSet(name, stru) + + # Set the phase + self.setPhase(parset, periodic) + return + + def setPhase(self, parset, periodic=True): + """Set the phase that will be used to calculate the PDF. + + Set the phase directly with a DiffpyStructureParSet, + ObjCrystCrystalParSet or ObjCrystMoleculeParSet that adapts a structure + object (from diffpy or pyobjcryst). The passed ParameterSet will be + managed by this generator. + + Attributes + ---------- + parset + A SrRealParSet that holds the structural information. + This can be used to share the phase between multiple + BasePDFGenerators, and have the changes in one reflect in + another. + periodic + The structure should be treated as periodic (default True). + Note that some structures do not support periodicity, in + which case this will be ignored. + """ + # Store the ParameterSet for easy access + self._phase = parset + self.stru = self._phase.stru + + # Put this ParameterSet in the ProfileGenerator. + self.addParameterSet(parset) + + # Set periodicity + self._phase.useSymmetry(periodic) + return + + def _prepare(self, r): + """Prepare the calculator when a new r-value is passed.""" + self._lastr = r.copy() + lo, hi = r.min(), r.max() + ndiv = max(len(r) - 1, 1) + self._calc.rstep = (hi - lo) / ndiv + self._calc.rmin = lo + self._calc.rmax = hi + 0.5 * self._calc.rstep + return + + def _validate(self): + """Validate my state. + + This validates that the phase is not None. This performs + ProfileGenerator validations. + + Raises SrFitError if validation fails. + """ + if self._calc is None: + raise SrFitError("_calc is None") + if self._phase is None: + raise SrFitError("_phase is None") + ProfileGenerator._validate(self) + return + + def __call__(self, r): + """Calculate the PDF. + + This ProfileGenerator will be used in a fit equation that will + be optimized to fit some data. By the time this function is + evaluated, the crystal has been updated by the optimizer via the + ObjCrystParSet created in setCrystal. Thus, we need only call + pdf with the internal structure object. + """ + if not numpy.array_equal(r, self._lastr): + self._prepare(r) + + rcalc, y = self._calc(self._phase._getSrRealStructure()) + + if numpy.isnan(y).any(): + y = numpy.zeros_like(r) + else: + y = numpy.interp(r, rcalc, y) + return y + + +# End class BasePDFGenerator diff --git a/src/diffpy/cmipdf/characteristicfunctions.py b/src/diffpy/cmipdf/characteristicfunctions.py new file mode 100644 index 0000000..8ad43b4 --- /dev/null +++ b/src/diffpy/cmipdf/characteristicfunctions.py @@ -0,0 +1,481 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 Simon Billinge. +# All rights reserved. +# +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""Form factors (characteristic functions) used in PDF nanoshape +fitting. + +These are used to calculate the attenuation of the PDF due to a finite +size. For a crystal-like nanoparticle, one can calculate the PDF via +Gnano(r) = f(r) Gcryst(r), where f(r) is the nanoparticle characteristic +function and Gcryst(f) is the crystal PDF. + +These functions are meant to be imported and added to a FitContribution +using the 'registerFunction' method of that class. +""" + +__all__ = [ + "sphericalCF", + "spheroidalCF", + "spheroidalCF2", + "lognormalSphericalCF", + "sheetCF", + "shellCF", + "shellCF2", + "SASCF", +] + +import numpy +from numpy import arctan as atan +from numpy import arctanh as atanh +from numpy import ceil, exp, log, log2, pi, sign, sqrt +from numpy.fft import fftfreq, ifft +from scipy.special import erf + +from diffpy.srfit.fitbase.calculator import Calculator + + +def sphericalCF(r, psize): + """Spherical nanoparticle characteristic function. + + Attributes + ---------- + r + distance of interaction + psize + The particle diameter + + + From Kodama et al., Acta Cryst. A, 62, 444-453 + (converted from radius to diameter) + """ + f = numpy.zeros(numpy.shape(r), dtype=float) + if psize > 0: + x = numpy.array(r, dtype=float) / psize + inside = x < 1.0 + xin = x[inside] + f[inside] = 1.0 - 1.5 * xin + 0.5 * xin * xin * xin + return f + + +def spheroidalCF(r, erad, prad): + """Spheroidal characteristic function specified using radii. + + Spheroid with radii (erad, erad, prad) + + Attributes + ---------- + prad + polar radius + erad + equatorial radius + + + erad < prad equates to a prolate spheroid + erad > prad equates to a oblate spheroid + erad == prad is a sphere + """ + psize = 2.0 * erad + pelpt = 1.0 * prad / erad + return spheroidalCF2(r, psize, pelpt) + + +def spheroidalCF2(r, psize, axrat): + """Spheroidal nanoparticle characteristic function. + + Form factor for ellipsoid with radii (psize/2, psize/2, axrat*psize/2) + + Attributes + ---------- + r + distance of interaction + psize + The equatorial diameter + axrat + The ratio of axis lengths + + + From Lei et al., Phys. Rev. B, 80, 024118 (2009) + """ + pelpt = 1.0 * axrat + + if psize <= 0 or pelpt <= 0: + return numpy.zeros_like(r) + + # to simplify the equations + v = pelpt + d = 1.0 * psize + d2 = d * d + v2 = v * v + + if v == 1: + return sphericalCF(r, psize) + + rx = r + if v < 1: + + r = rx[rx <= v * psize] + r2 = r * r + f1 = ( + 1 + - 3 * r / (4 * d * v) * (1 - r2 / (4 * d2) * (1 + 2.0 / (3 * v2))) + - 3 + * r + / (4 * d) + * (1 - r2 / (4 * d2)) + * v + / sqrt(1 - v2) + * atanh(sqrt(1 - v2)) + ) + + r = rx[numpy.logical_and(rx > v * psize, rx <= psize)] + r2 = r * r + f2 = ( + ( + 3 * d / (8 * r) * (1 + r2 / (2 * d2)) * sqrt(1 - r2 / d2) + - 3 + * r + / (4 * d) + * (1 - r2 / (4 * d2)) + * atanh(sqrt(1 - r2 / d2)) + ) + * v + / sqrt(1 - v2) + ) + + r = rx[rx > psize] + f3 = numpy.zeros_like(r) + + f = numpy.concatenate((f1, f2, f3)) + + elif v > 1: + + r = rx[rx <= psize] + r2 = r * r + f1 = ( + 1 + - 3 * r / (4 * d * v) * (1 - r2 / (4 * d2) * (1 + 2.0 / (3 * v2))) + - 3 + * r + / (4 * d) + * (1 - r2 / (4 * d2)) + * v + / sqrt(v2 - 1) + * atan(sqrt(v2 - 1)) + ) + + r = rx[numpy.logical_and(rx > psize, rx <= v * psize)] + r2 = r * r + f2 = ( + 1 + - 3 * r / (4 * d * v) * (1 - r2 / (4 * d2) * (1 + 2.0 / (3 * v2))) + - 3.0 + / 8 + * (1 + r2 / (2 * d2)) + * sqrt(1 - d2 / r2) + * v + / sqrt(v2 - 1) + - 3 + * r + / (4 * d) + * (1 - r2 / (4 * d2)) + * v + / sqrt(v2 - 1) + * (atan(sqrt(v2 - 1)) - atan(sqrt(r2 / d2 - 1))) + ) + + r = rx[rx > v * psize] + f3 = numpy.zeros_like(r) + + f = numpy.concatenate((f1, f2, f3)) + + return f + + +def lognormalSphericalCF(r, psize, psig): + """Spherical nanoparticle characteristic function with lognormal + size distribution. + + Attributes + ---------- + r + distance of interaction + psize + The mean particle diameter + psig + The log-normal width of the particle diameter + + + Here, r is the independent variable, mu is the mean of the distribution + (not of the particle size), and s is the width of the distribution. This is + the characteristic function for the lognormal distribution of particle + diameter: + + F(r, mu, s) = 0.5*Erfc((-mu-3*s^2+Log(r))/(sqrt(2)*s)) + + 0.25*r^3*Erfc((-mu+Log(r))/(sqrt(2)*s))*exp(-3*mu-4.5*s^2) + - 0.75*r*Erfc((-mu-2*s^2+Log(r))/(sqrt(2)*s))*exp(-mu-2.5*s^2) + + The expectation value of the distribution gives the average particle + diameter, psize. The variance of the distribution gives psig^2. mu and s + can be expressed in terms of these as: + + s^2 = log((psig/psize)^2 + 1) + mu = log(psize) - s^2/2 + + Source unknown + """ + if psize <= 0: + return numpy.zeros_like(r) + if psig <= 0: + return sphericalCF(r, psize) + + sqrt2 = sqrt(2.0) + s = sqrt(log(psig * psig / (1.0 * psize * psize) + 1)) + mu = log(psize) - s * s / 2 + if mu < 0: + return numpy.zeros_like(r) + + return ( + 0.5 * erfc((-mu - 3 * s * s + log(r)) / (sqrt2 * s)) + + 0.25 + * r + * r + * r + * erfc((-mu + log(r)) / (sqrt2 * s)) + * exp(-3 * mu - 4.5 * s * s) + - 0.75 + * r + * erfc((-mu - 2 * s * s + log(r)) / (sqrt2 * s)) + * exp(-mu - 2.5 * s * s) + ) + + +def sheetCF(r, sthick): + """Nanosheet characteristic function. + + Attributes + ---------- + r + distance of interaction + sthick + Thickness of nanosheet + + + From Kodama et al., Acta Cryst. A, 62, 444-453 + """ + # handle zero or negative sthick. make it work for scalars and arrays. + if sthick <= 0: + return 0 * sthick + # process scalar r + if numpy.isscalar(r): + rv = 1 - 0.5 * r / sthick if r < sthick else 0.5 * sthick / r + return rv + # handle array-type r + ra = numpy.asarray(r) + lo = ra < sthick + hi = ~lo + f = numpy.empty_like(ra, dtype=float) + f[lo] = 1 - 0.5 * ra[lo] / sthick + f[hi] = 0.5 * sthick / ra[hi] + return f + + +def shellCF(r, radius, thickness): + """Spherical shell characteristic function. + + Attributes + ---------- + radius + Inner radius + thickness + Thickness of shell + + + outer radius = radius + thickness + + From Lei et al., Phys. Rev. B, 80, 024118 (2009) + """ + d = 1.0 * thickness + a = 1.0 * radius + d / 2.0 + return shellCF2(r, a, d) + + +def shellCF2(r, a, delta): + """Spherical shell characteristic function. + + Attributes + ---------- + a + Central radius + delta + Thickness of shell + + outer radius = a + thickness/2 + + + From Lei et al., Phys. Rev. B, 80, 024118 (2009) + """ + a = 1.0 * a + d = 1.0 * delta + a2 = a**2 + d2 = d**2 + dmr = d - r + dmr2 = dmr**2 + + f = ( + r + * ( + 16 * a * a2 + + 12 * a * d * dmr + + 36 * a2 * (2 * d - r) + + 3 * dmr2 * (2 * d + r) + ) + + 2 * dmr2 * (r * (2 * d + r) - 12 * a2) * sign(dmr) + - 2 * (2 * a - r) ** 2 * (r * (4 * a + r) - 3 * d2) * sign(2 * a - r) + + r * (4 * a - 2 * d + r) * (2 * a - d - r) ** 2 * sign(2 * a - d - r) + ) + + f[r > 2 * a + d] = 0 + + den = 8.0 * r * d * (12 * a2 + d2) + zmask = den == 0.0 + vmask = ~zmask + f[vmask] /= den[vmask] + f[zmask] = 1 + return f + + +class SASCF(Calculator): + """Calculator class for characteristic functions from sas-models. + + This class wraps a sas.models.BaseModel to calculate I(Q) related to + nanoparticle shape. This I(Q) is inverted to f(r) according to: + f(r) = 1 / (4 pi r) * SINFT(I(Q)), + where "SINFT" represents the sine Fourier transform. + + Attributes + ---------- + _model + BaseModel object this adapts. + Managed Parameters + These depend on the parameters of the BaseModel object held by _model. + They are created from the 'params' attribute of the BaseModel. If a + dispersion is set for the BaseModel, the dispersion "width" will be + accessible under "_width", where is the name a + parameter adjusted by dispersion. + """ + + def __init__(self, name, model): + """Initialize the generator. + + Attributes + ---------- + name + A name for the SASCF + model + SASModel object this adapts. + """ + Calculator.__init__(self, name) + + self._model = model + + from diffpy.srfit.sas.sasparameter import SASParameter + + # Wrap normal parameters + for parname in model.params: + par = SASParameter(parname, model) + self.addParameter(par) + + # Wrap dispersion parameters + for parname in model.dispersion: + name = parname + "_width" + parname += ".width" + par = SASParameter(name, model, parname) + self.addParameter(par) + + return + + def __call__(self, r): + """Calculate the characteristic function from the transform of + the BaseModel.""" + + # Determine q-values. + # We want very fine r-spacing so we can properly normalize f(r). This + # equates to having a large qmax so that the Fourier transform is + # finely spaced. We also want the calculation to be fast, so we pick + # qmax such that the number of q-points is a power of 2. This allows us + # to use the fft. + # + # The initial dr is somewhat arbitrary, but using dr = 0.01 allows for + # the f(r) calculated from a particle of diameter 50, over r = + # arange(1, 60, 0.1) to agree with the sphericalCF with Rw < 1e-4%. + # + # We also have to make a q-spacing small enough to compute out to at + # least the size of the signal. + raise NotImplementedError( + "As of release 3.2.0, SAS characteristic functions are not working" + + " but we hope to have them working again in a future release." + ) + + dr = min(0.01, r[1] - r[0]) + ed = 2 * self._model.calculate_ER() + + # Check for nans. If we find any, then return zeros. + if numpy.isnan(ed).any(): + y = numpy.zeros_like(r) + return y + + rmax = max(ed, 2 * r[-1]) + dq = pi / rmax + qmax = pi / dr + numpoints = int(2 ** (ceil(log2(qmax / dq)))) + qmax = dq * numpoints + + # Calculate F(q) = q * I(q) from model + q = fftfreq(int(qmax / dq)) * qmax + fq = q * self._model.evalDistribution(q) + + # Calculate g(r) and the effective r-points + rp = fftfreq(numpoints) * 2 * pi / dq + # Note sine transform = imaginary part of ifft + gr = ifft(fq).imag + + # Calculate full-fr for normalization + assert rp[0] == 0.0 + frp = numpy.zeros_like(gr) + frp[1:] = gr[1:] / rp[1:] + + # Inerpolate onto requested grid, do not use data after jump in rp + assert numpoints % 2 == 0 + nhalf = numpoints / 2 + fr = numpy.interp(r, rp[:nhalf], gr[:nhalf]) + vmask = r != 0 + fr[vmask] /= r[vmask] + + # Normalize. We approximate fr[0] by using the fact that f(r) is linear + # at low r. By definition, fr[0] should equal 1. + fr0 = 2 * frp[2] - frp[1] + fr /= fr0 + + # Fix potential divide-by-zero issue, fr is 1 at r == 0 + fr[~vmask] = 1 + + return fr + + +def erfc(x): + return 1.0 - erf(x) + + +# End of file diff --git a/src/diffpy/cmipdf/debyepdfgenerator.py b/src/diffpy/cmipdf/debyepdfgenerator.py new file mode 100644 index 0000000..e5cdf63 --- /dev/null +++ b/src/diffpy/cmipdf/debyepdfgenerator.py @@ -0,0 +1,145 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 Simon Billinge. +# All rights reserved. +# +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""PDF profile generator using the Debye equation. + +The DebyePDFGenerator class can take a diffpy.structure, +pyobjcryst.crystal.Crystal or pyobjcryst.molecule.Molecule object and +calculate the PDF from it. This generator is especially appropriate for +isolated scatterers, such as nanoparticles and molecules. +""" + +__all__ = ["DebyePDFGenerator"] + +from diffpy.cmipdf.basepdfgenerator import BasePDFGenerator + + +class DebyePDFGenerator(BasePDFGenerator): + """A class for calculating the PDF from an isolated scatterer. + + This works with diffpy.structure.Structure, pyobjcryst.crystal.Crystal and + pyobjcryst.molecule.Molecule instances. Note that the managed Parameters + are not created until the structure is added. + + Attributes + ---------- + _calc + DebyePDFCalculator instance for calculating the PDF + _phase + The structure ParameterSets used to calculate the profile. + stru + The structure objected adapted by _phase. + _lastr + The last value of r over which the PDF was calculated. This is + used to configure the calculator when r changes. + + Managed Parameters + ------------------ + scale + Scale factor + delta1 + Linear peak broadening term + delta2 + Quadratic peak broadening term + qbroad + Resolution peak broadening term + qdamp + Resolution peak dampening term + + Managed ParameterSets + The structure ParameterSet (SrRealStructure instance) used to calculate + the profile is named by the user. + + Usable Metadata + --------------- + stype + The scattering type "X" for x-ray, "N" for neutron (see + 'setScatteringType'). + qmax + The maximum scattering vector used to generate the PDF (see + setQmax). + qmin + The minimum scattering vector used to generate the PDF (see + setQmin). + scale + See Managed Parameters. + delta1 + See Managed Parameters. + delta2 + See Managed Parameters. + qbroad + See Managed Parameters. + qdamp + See Managed Parameters. + """ + + def setStructure(self, stru, name="phase", periodic=False): + """Set the structure that will be used to calculate the PDF. + + This creates a DiffpyStructureParSet, ObjCrystCrystalParSet or + ObjCrystMoleculeParSet that adapts stru to a ParameterSet interface. + See those classes (located in diffpy.srfit.structure) for how they are + used. The resulting ParameterSet will be managed by this generator. + + Attributes + ---------- + stru + diffpy.structure.Structure, pyobjcryst.crystal.Crystal or + pyobjcryst.molecule.Molecule instance. Default None. + name + A name to give to the managed ParameterSet that adapts stru + (default "phase"). + periodic + The structure should be treated as periodic (default + False). Note that some structures do not support + periodicity, in which case this will have no effect on the + PDF calculation. + """ + return BasePDFGenerator.setStructure(self, stru, name, periodic) + + def setPhase(self, parset, periodic=False): + """Set the phase that will be used to calculate the PDF. + + Set the phase directly with a DiffpyStructureParSet, + ObjCrystCrystalParSet or ObjCrystMoleculeParSet that adapts a structure + object (from diffpy or pyobjcryst). The passed ParameterSet will be + managed by this generator. + + Attributes + ---------- + parset + A SrRealParSet that holds the structural information. + This can be used to share the phase between multiple + BasePDFGenerators, and have the changes in one reflect in + another. + periodic + The structure should be treated as periodic (default True). + Note that some structures do not support periodicity, in + which case this will be ignored. + """ + return BasePDFGenerator.setPhase(self, parset, periodic) + + def __init__(self, name="pdf"): + """Initialize the generator.""" + from diffpy.srreal.pdfcalculator import DebyePDFCalculator + + BasePDFGenerator.__init__(self, name) + self._setCalculator(DebyePDFCalculator()) + return + + +# End class DebyePDFGenerator + +# End of file diff --git a/src/diffpy/cmipdf/functions.py b/src/diffpy/cmipdf/functions.py deleted file mode 100644 index e7e2c8e..0000000 --- a/src/diffpy/cmipdf/functions.py +++ /dev/null @@ -1,31 +0,0 @@ -import numpy as np - - -def dot_product(a, b): - """Compute the dot product of two vectors of any size. - - Ensure that the inputs, a and b, are of the same size. - The supported types are "array_like" objects, which can - be converted to a NumPy array. Examples include lists and tuples. - - Parameters - ---------- - a : array_like - The first input vector. - b : array_like - The second input vector. - - Returns - ------- - float - The dot product of the two vectors. - - Examples - -------- - Compute the dot product of two lists: - >>> a = [1, 2, 3] - >>> b = [4, 5, 6] - >>> dot_product(a, b) - 32.0 - """ - return float(np.dot(a, b)) diff --git a/src/diffpy/cmipdf/pdfcontribution.py b/src/diffpy/cmipdf/pdfcontribution.py new file mode 100644 index 0000000..6cb273b --- /dev/null +++ b/src/diffpy/cmipdf/pdfcontribution.py @@ -0,0 +1,353 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 Simon Billinge. +# All rights reserved. +# +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""PDFContribution class. + +This is a custom FitContribution that simplifies the creation of PDF +fits. +""" + +__all__ = ["PDFContribution"] + +from diffpy.srfit.fitbase import FitContribution, Profile + + +class PDFContribution(FitContribution): + """PDFContribution class. + + PDFContribution is a FitContribution that is customized for PDF fits. Data + and phases can be added directly to the PDFContribution. Setup of + constraints and restraints requires direct interaction with the generator + attributes (see setPhase). + + Attributes + ---------- + name + A name for this FitContribution. + profile + A Profile that holds the measured (and calculated) + signal. + _meta + Metadata dictionary. This is specific to this object, + and not shared with the profile. This is used to record + configuration options, like qmax. + _calculators + A managed dictionary of Calculators, indexed by name. + _constraints + A set of constrained Parameters. Constraints can be + added using the 'constrain' methods. + _generators + A managed dictionary of ProfileGenerators. + _parameters + A managed OrderedDict of parameters. + _restraints + A set of Restraints. Restraints can be added using the + 'restrain' or 'confine' methods. + _parsets + A managed dictionary of ParameterSets. + _eqfactory + A diffpy.srfit.equation.builder.EquationFactory + instance that is used to create constraints and + restraints from string + _eq + The FitContribution equation that will be optimized. + _reseq + The residual equation. + _xname + Name of the x-variable + _yname + Name of the y-variable + _dyname + Name of the dy-variable + + Managed Parameters + ------------------ + scale + Scale factor + qbroad + Resolution peak broadening term + qdamp + Resolution peak dampening term + """ + + def __init__(self, name): + """Create the PDFContribution. + + Attributes + ---------- + name + The name of the contribution. + """ + FitContribution.__init__(self, name) + self._meta = {} + # Add the profile + profile = Profile() + self.setProfile(profile, xname="r") + + # Need a parameter for the overall scale, in the case that this is a + # multi-phase fit. + self.newParameter("scale", 1.0) + # Profile-related parameters that will be shared between the generators + self.newParameter("qdamp", 0) + self.newParameter("qbroad", 0) + return + + # Data methods + + def loadData(self, data): + """Load the data in various formats. + + This uses the PDFParser to load the data and then passes it to the + built-in profile with loadParsedData. + + Attributes + ---------- + data + An open file-like object, name of a file that contains data + or a string containing the data. + """ + # Get the data into a string + from diffpy.srfit.util.inpututils import inputToString + + datstr = inputToString(data) + + # Load data with a PDFParser + from diffpy.srfit.pdf.pdfparser import PDFParser + + parser = PDFParser() + parser.parseString(datstr) + + # Pass it to the profile + self.profile.loadParsedData(parser) + return + + def setCalculationRange(self, xmin=None, xmax=None, dx=None): + """Set epsilon-inclusive calculation range. + + Adhere to the observed ``xobs`` points when ``dx`` is the same + as in the data. ``xmin`` and ``xmax`` are clipped at the bounds + of the observed data. + + Parameters + ---------- + + xmin : float or "obs", optional + The minimum value of the independent variable. Keep the + current minimum when not specified. If specified as "obs" + reset to the minimum observed value. + xmax : float or "obs", optional + The maximum value of the independent variable. Keep the + current maximum when not specified. If specified as "obs" + reset to the maximum observed value. + dx : float or "obs", optional + The sample spacing in the independent variable. When different + from the data, resample the ``x`` as anchored at ``xmin``. + + Note that xmin is always inclusive (unless clipped). xmax is inclusive + if it is within the bounds of the observed data. + + Raises + ------ + AttributeError + If there is no observed data. + ValueError + When xmin > xmax or if dx <= 0. Also if dx > xmax - xmin. + """ + return self.profile.setCalculationRange(xmin, xmax, dx) + + def savetxt(self, fname, **kwargs): + """Call numpy.savetxt with x, ycalc, y, dy. + + This calls on the built-in Profile. + + Arguments are passed to numpy.savetxt. + """ + return self.profile.savetxt(fname, **kwargs) + + # Phase methods + + def addStructure(self, name, stru, periodic=True): + """Add a phase that goes into the PDF calculation. + + Attributes + ---------- + name + A name to give the generator that will manage the PDF + calculation from the passed structure. The adapted + structure will be accessible via the name "phase" as an + attribute of the generator, e.g. + contribution.name.phase, where 'contribution' is this + contribution and 'name' is passed name. + (default), then the name will be set as "phase". + stru + diffpy.structure.Structure, pyobjcryst.crystal.Crystal or + pyobjcryst.molecule.Molecule instance. Default None. + periodic + The structure should be treated as periodic. If this is + True (default), then a PDFGenerator will be used to + calculate the PDF from the phase. Otherwise, a + DebyePDFGenerator will be used. Note that some structures + do not support periodicity, in which case this may be + ignored. + + + Returns the new phase (ParameterSet appropriate for what was passed in + stru.) + """ + # Based on periodic, create the proper generator. + if periodic: + from diffpy.srfit.pdf.pdfgenerator import PDFGenerator + + gen = PDFGenerator(name) + else: + from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator + + gen = DebyePDFGenerator(name) + + # Set up the generator + gen.setStructure(stru, "phase", periodic) + self._setupGenerator(gen) + + return gen.phase + + def addPhase(self, name, parset, periodic=True): + """Add a phase that goes into the PDF calculation. + + Attributes + ---------- + name + A name to give the generator that will manage the PDF + calculation from the passed parameter phase. The parset + will be accessible via the name "phase" as an attribute + of the generator, e.g., contribution.name.phase, where + 'contribution' is this contribution and 'name' is passed + name. + parset + A SrRealParSet that holds the structural information. + This can be used to share the phase between multiple + BasePDFGenerators, and have the changes in one reflect in + another. + periodic + The structure should be treated as periodic. If this is + True (default), then a PDFGenerator will be used to + calculate the PDF from the phase. Otherwise, a + DebyePDFGenerator will be used. Note that some structures + do not support periodicity, in which case this may be + ignored. + + + Returns the new phase (ParameterSet appropriate for what was passed in + stru.) + """ + # Based on periodic, create the proper generator. + if periodic: + from diffpy.srfit.pdf.pdfgenerator import PDFGenerator + + gen = PDFGenerator(name) + else: + from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator + + gen = DebyePDFGenerator(name) + + # Set up the generator + gen.setPhase(parset, periodic) + self._setupGenerator(gen) + + return gen.phase + + def _setupGenerator(self, gen): + """Setup a generator. + + The generator must already have a managed SrRealParSet, added + with setStructure or setPhase. + """ + # Add the generator to this FitContribution + self.addProfileGenerator(gen) + + # Set the proper equation for the fit, depending on the number of + # phases we have. + gnames = self._generators.keys() + eqstr = " + ".join(gnames) + eqstr = "scale * (%s)" % eqstr + self.setEquation(eqstr) + + # Update with our metadata + gen.meta.update(self._meta) + gen.processMetaData() + + # Constrain the shared parameters + self.constrain(gen.qdamp, self.qdamp) + self.constrain(gen.qbroad, self.qbroad) + return + + # Calculation setup methods + + def _getMetaValue(self, kwd): + """Get metadata according to object hierarchy.""" + # Check self, then generators then profile + if kwd in self._meta: + return self._meta[kwd] + for gen in self._generators.values(): + if kwd in gen.meta: + return gen.meta[kwd] + val = self.profile.meta.get(kwd) + return val + + def setScatteringType(self, type="X"): + """Set the scattering type. + + Attributes + ---------- + type + "X" for x-ray or "N" for neutron + + Raises ValueError if type is not "X" or "N" + """ + self._meta["stype"] = type + for gen in self._generators.values(): + gen.setScatteringType(type) + return + + def getScatteringType(self): + """Get the scattering type. + + See 'setScatteringType'. + """ + return self._getMetaValue("stype") + + def setQmax(self, qmax): + """Set the qmax value.""" + self._meta["qmax"] = qmax + for gen in self._generators.values(): + gen.setQmax(qmax) + return + + def getQmax(self): + """Get the qmax value.""" + return self._getMetaValue("qmax") + + def setQmin(self, qmin): + """Set the qmin value.""" + self._meta["qmin"] = qmin + for gen in self._generators.values(): + gen.setQmin(qmin) + return + + def getQmin(self): + """Get the qmin value.""" + return self._getMetaValue("qmin") + + +# End of file diff --git a/src/diffpy/cmipdf/pdfgenerator.py b/src/diffpy/cmipdf/pdfgenerator.py new file mode 100644 index 0000000..eb9054b --- /dev/null +++ b/src/diffpy/cmipdf/pdfgenerator.py @@ -0,0 +1,96 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 Simon Billinge. +# All rights reserved. +# +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""PDF profile generator. + +The PDFGenerator class can take a diffpy.structure, +pyobjcryst.crystal.Crystal or pyobjcryst.molecule.Molecule object and +calculate the crystal PDF from it. The passed structure object is +wrapped in a StructureParameter set, which makes its attributes +refinable. See the class definition for more details and the examples +for its use. +""" + +__all__ = ["PDFGenerator"] + +from diffpy.cmipdf.basepdfgenerator import BasePDFGenerator + + +class PDFGenerator(BasePDFGenerator): + """A class for calculating the PDF from a single crystal structure. + + This works with diffpy.structure.Structure, pyobjcryst.crystal.Crystal and + pyobjcryst.molecule.Molecule instances. Note that the managed Parameters + are not created until the structure is added. + + Attributes + ---------- + _calc + PDFCalculator instance for calculating the PDF + _phase + The structure ParameterSet used to calculate the profile. + _lastr + The last value of r over which the PDF was calculated. This is + used to configure the calculator when r changes. + + Managed Parameters + ------------------ + scale + Scale factor + delta1 + Linear peak broadening term + delta2 + Quadratic peak broadening term + qbroad + Resolution peak broadening term + qdamp + Resolution peak dampening term + Managed ParameterSets + The structure ParameterSet (SrRealStructure instance) used to + calculate the profile is named by the user. + + Usable Metadata + --------------- + stype + The scattering type "X" for x-ray, "N" for neutron (see + 'setScatteringType'). + qmax + The maximum scattering vector used to generate the PDF (see + setQmax). + qmin + The minimum scattering vector used to generate the PDF (see + setQmin). + scale + See Managed Parameters. + delta1 + See Managed Parameters. + delta2 + See Managed Parameters. + qbroad + See Managed Parameters. + qdamp + See Managed Parameters. + """ + + def __init__(self, name="pdf"): + """Initialize the generator.""" + from diffpy.srreal.pdfcalculator import PDFCalculator + + BasePDFGenerator.__init__(self, name) + self._setCalculator(PDFCalculator()) + return + + +# End class PDFGenerator diff --git a/src/diffpy/cmipdf/pdfparser.py b/src/diffpy/cmipdf/pdfparser.py new file mode 100644 index 0000000..e1eceff --- /dev/null +++ b/src/diffpy/cmipdf/pdfparser.py @@ -0,0 +1,260 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 Simon Billinge. +# All rights reserved. +# +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""This module contains parsers for PDF data. + +PDFParser is suitable for parsing data generated from PDFGetN and +PDFGetX. + +See the class documentation for more information. +""" + +__all__ = ["PDFParser"] + +import re + +import numpy + +from diffpy.srfit.exceptions import ParseError +from diffpy.srfit.fitbase.profileparser import ProfileParser + + +class PDFParser(ProfileParser): + """Class for holding a diffraction pattern. + + Attributes + + Attributes + ---------- + _format + Name of the data format that this parses (string, default + ""). The format string is a unique identifier for the data + format handled by the parser. + _banks + The data from each bank. Each bank contains a + (x, y, dx, dy) tuple: + x + A numpy array containing the independent + variable read from the file. + y + A numpy array containing the profile + from the file. + dx + A numpy array containing the uncertainty in x + read from the file. This is 0 if the + uncertainty cannot be read. + dy + A numpy array containing the uncertainty read + from the file. This is 0 if the uncertainty + cannot be read. + _x + Independent variable from the chosen bank + _y + Profile from the chosen bank + _dx + Uncertainty in independent variable from the chosen bank + _dy + Uncertainty in profile from the chosen bank + _meta + A dictionary containing metadata read from the file. + + General Metadata + + Attributes + ---------- + filename + The name of the file from which data was parsed. This key + will not exist if data was not read from file. + nbanks + The number of banks parsed. + bank + The chosen bank number. + + Metadata + ---------- + stype + The scattering type ("X", "N") + qmin + Minimum scattering vector (float) + qmax + Maximum scattering vector (float) + qdamp + Resolution damping factor (float) + qbroad + Resolution broadening factor (float) + spdiameter + Nanoparticle diameter (float) + scale + Data scale (float) + temperature + Temperature (float) + doping + Doping (float) + + + These may appear in the metadata dictionary. + """ + + _format = "PDF" + + def parseString(self, patstring): + """Parse a string and set the _x, _y, _dx, _dy and _meta + variables. + + When _dx or _dy cannot be obtained in the data format it is set to 0. + + This wipes out the currently loaded data and selected bank number. + + Parameters + ---------- + patstring + A string containing the pattern + + Raises ParseError if the string cannot be parsed + """ + # useful regex patterns: + rx = {"f": r"[-+]?(\d+(\.\d*)?|\d*\.\d+)([eE][-+]?\d+)?"} + # find where does the data start + res = re.search(r"^#+ start data\s*(?:#.*\s+)*", patstring, re.M) + # start_data is position where the first data line starts + if res: + start_data = res.end() + else: + # find line that starts with a floating point number + regexp = r"^\s*%(f)s" % rx + res = re.search(regexp, patstring, re.M) + if res: + start_data = res.start() + else: + start_data = 0 + header = patstring[:start_data] + databody = patstring[start_data:].strip() + + # find where the metadata starts + metadata = "" + res = re.search(r"^#+\ +metadata\b\n", header, re.M) + if res: + metadata = header[res.end() :] + header = header[: res.start()] + + # parse header + meta = self._meta + # stype + if re.search("(x-?ray|PDFgetX)", header, re.I): + meta["stype"] = "X" + elif re.search("(neutron|PDFgetN)", header, re.I): + meta["stype"] = "N" + # qmin + regexp = r"\bqmin *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["qmin"] = float(res.groups()[0]) + # qmax + regexp = r"\bqmax *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["qmax"] = float(res.groups()[0]) + # qdamp + regexp = r"\b(?:qdamp|qsig) *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["qdamp"] = float(res.groups()[0]) + # qbroad + regexp = r"\b(?:qbroad|qalp) *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["qbroad"] = float(res.groups()[0]) + # spdiameter + regexp = r"\bspdiameter *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["spdiameter"] = float(res.groups()[0]) + # dscale + regexp = r"\bdscale *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["scale"] = float(res.groups()[0]) + # temperature + regexp = r"\b(?:temp|temperature|T)\ *=\ *(%(f)s)\b" % rx + res = re.search(regexp, header) + if res: + meta["temperature"] = float(res.groups()[0]) + # doping + regexp = r"\b(?:x|doping)\ *=\ *(%(f)s)\b" % rx + res = re.search(regexp, header) + if res: + meta["doping"] = float(res.groups()[0]) + + # parsing general metadata + if metadata: + regexp = r"\b(\w+)\ *=\ *(%(f)s)\b" % rx + while True: + res = re.search(regexp, metadata, re.M) + if res: + meta[res.groups()[0]] = float(res.groups()[1]) + metadata = metadata[res.end() :] + else: + break + + # read actual data - robs, Gobs, drobs, dGobs + inf_or_nan = re.compile("(?i)^[+-]?(NaN|Inf)\\b") + has_drobs = True + has_dGobs = True + # raise ParseError if something goes wrong + robs = [] + Gobs = [] + drobs = [] + dGobs = [] + try: + for line in databody.split("\n"): + v = line.split() + # there should be at least 2 value in the line + robs.append(float(v[0])) + Gobs.append(float(v[1])) + # drobs is valid if all values are defined and positive + has_drobs = ( + has_drobs and len(v) > 2 and not inf_or_nan.match(v[2]) + ) + if has_drobs: + v2 = float(v[2]) + has_drobs = v2 > 0.0 + drobs.append(v2) + # dGobs is valid if all values are defined and positive + has_dGobs = ( + has_dGobs and len(v) > 3 and not inf_or_nan.match(v[3]) + ) + if has_dGobs: + v3 = float(v[3]) + has_dGobs = v3 > 0.0 + dGobs.append(v3) + except (ValueError, IndexError) as err: + raise ParseError(err) + if has_drobs: + drobs = numpy.asarray(drobs) + else: + drobs = None + if has_dGobs: + dGobs = numpy.asarray(dGobs) + else: + dGobs = None + + robs = numpy.asarray(robs) + Gobs = numpy.asarray(Gobs) + + self._banks.append([robs, Gobs, drobs, dGobs]) + return + + +# End of PDFParser diff --git a/src/diffpy/cmipdf/version.py b/src/diffpy/cmipdf/version.py index e086c9c..2a6bf2b 100644 --- a/src/diffpy/cmipdf/version.py +++ b/src/diffpy/cmipdf/version.py @@ -4,7 +4,8 @@ # (c) 2025 Simon Billinge. # All rights reserved. # -# File coded by: Caden Myers, Simon Billinge, and members of the Billinge group. +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. # # See GitHub contributions for a more detailed list of contributors. # https://github.com/diffpy/diffpy.cmipdf/graphs/contributors # noqa: E501 diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/conftest.py b/tests/conftest.py index e3b6313..937867d 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,8 +1,13 @@ +import importlib.resources import json +import logging +from functools import lru_cache from pathlib import Path import pytest +logger = logging.getLogger(__name__) + @pytest.fixture def user_filesystem(tmp_path): @@ -15,5 +20,55 @@ def user_filesystem(tmp_path): home_config_data = {"username": "home_username", "email": "home@email.com"} with open(home_dir / "diffpyconfig.json", "w") as f: json.dump(home_config_data, f) - yield tmp_path + + +# diffpy.structure +@lru_cache() +def has_diffpy_structure(): + try: + import diffpy.structure as m + + del m + return True + except ImportError: + logger.warning( + "Cannot import diffpy.structure, Structure tests skipped." + ) + return False + + +# diffpy.srreal + + +@lru_cache() +def has_diffpy_srreal(): + try: + import diffpy.srreal.pdfcalculator as m + + del m + return True + except ImportError: + logger.warning("Cannot import diffpy.srreal, PDF tests skipped.") + return False + + +@pytest.fixture(scope="session") +def diffpy_structure_available(): + return has_diffpy_structure() + + +@pytest.fixture(scope="session") +def diffpy_srreal_available(): + return has_diffpy_srreal() + + +@pytest.fixture(scope="session") +def datafile(): + """Fixture to load a test data file from the testdata package + directory.""" + + def _datafile(filename): + return importlib.resources.files("tests.testdata").joinpath(filename) + + return _datafile diff --git a/tests/test_functions.py b/tests/test_functions.py deleted file mode 100644 index 767be58..0000000 --- a/tests/test_functions.py +++ /dev/null @@ -1,40 +0,0 @@ -import numpy as np -import pytest - -from diffpy.cmipdf import functions # noqa - - -def test_dot_product_2D_list(): - a = [1, 2] - b = [3, 4] - expected = 11.0 - actual = functions.dot_product(a, b) - assert actual == expected - - -def test_dot_product_3D_list(): - a = [1, 2, 3] - b = [4, 5, 6] - expected = 32.0 - actual = functions.dot_product(a, b) - assert actual == expected - - -@pytest.mark.parametrize( - "a, b, expected", - [ - # Test whether the dot product function works with 2D and 3D vectors - # C1: lists, expect correct float output - ([1, 2], [3, 4], 11.0), - ([1, 2, 3], [4, 5, 6], 32.0), - # C2: tuples, expect correct float output - ((1, 2), (3, 4), 11.0), - ((1, 2, 3), (4, 5, 6), 32.0), - # C3: numpy arrays, expect correct float output - (np.array([1, 2]), np.array([3, 4]), 11.0), - (np.array([1, 2, 3]), np.array([4, 5, 6]), 32.0), - ], -) -def test_dot_product(a, b, expected): - actual = functions.dot_product(a, b) - assert actual == expected diff --git a/tests/test_pdf.py b/tests/test_pdf.py new file mode 100644 index 0000000..b64071d --- /dev/null +++ b/tests/test_pdf.py @@ -0,0 +1,321 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 Simon Billinge. +# All rights reserved. +# +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""Tests for pdf package.""" + +import io +import pickle +import unittest +from itertools import chain + +import numpy +import pytest + +from diffpy.cmipdf import PDFContribution, PDFGenerator, PDFParser +from diffpy.srfit.exceptions import SrFitError + +# ---------------------------------------------------------------------------- + + +def testParser1(datafile): + data = datafile("ni-q27r100-neutron.gr") + parser = PDFParser() + parser.parseFile(data) + + meta = parser._meta + + assert data == meta["filename"] + assert 1 == meta["nbanks"] + assert "N" == meta["stype"] + assert 27 == meta["qmax"] + assert 300 == meta.get("temperature") + assert meta.get("qdamp") is None + assert meta.get("qbroad") is None + assert meta.get("spdiameter") is None + assert meta.get("scale") is None + assert meta.get("doping") is None + + x, y, dx, dy = parser.getData() + assert dx is None + assert dy is None + + testx = numpy.linspace(0.01, 100, 10000) + diff = testx - x + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + testy = numpy.array( + [ + 1.144, + 2.258, + 3.312, + 4.279, + 5.135, + 5.862, + 6.445, + 6.875, + 7.150, + 7.272, + ] + ) + diff = testy - y[:10] + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + return + + +def testParser2(datafile): + data = datafile("si-q27r60-xray.gr") + parser = PDFParser() + parser.parseFile(data) + + meta = parser._meta + + assert data == meta["filename"] + assert 1 == meta["nbanks"] + assert "X" == meta["stype"] + assert 27 == meta["qmax"] + assert 300 == meta.get("temperature") + assert meta.get("qdamp") is None + assert meta.get("qbroad") is None + assert meta.get("spdiameter") is None + assert meta.get("scale") is None + assert meta.get("doping") is None + + x, y, dx, dy = parser.getData() + testx = numpy.linspace(0.01, 60, 5999, endpoint=False) + diff = testx - x + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + testy = numpy.array( + [ + 0.1105784, + 0.2199684, + 0.3270088, + 0.4305913, + 0.5296853, + 0.6233606, + 0.7108060, + 0.7913456, + 0.8644501, + 0.9297440, + ] + ) + diff = testy - y[:10] + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + testdy = numpy.array( + [ + 0.001802192, + 0.003521449, + 0.005079115, + 0.006404892, + 0.007440527, + 0.008142955, + 0.008486813, + 0.008466340, + 0.008096858, + 0.007416456, + ] + ) + diff = testdy - dy[:10] + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + assert dx is None + return + + +def testGenerator( + diffpy_srreal_available, diffpy_structure_available, datafile +): + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + from diffpy.srreal.pdfcalculator import PDFCalculator + from diffpy.structure import PDFFitStructure + + qmax = 27.0 + gen = PDFGenerator() + gen.setScatteringType("N") + assert "N" == gen.getScatteringType() + gen.setQmax(qmax) + assert qmax == pytest.approx(gen.getQmax()) + + stru = PDFFitStructure() + ciffile = datafile("ni.cif") + cif_path = str(ciffile) + stru.read(cif_path) + for i in range(4): + stru[i].Bisoequiv = 1 + gen.setStructure(stru) + + calc = gen._calc + # Test parameters + for par in gen.iterPars(recurse=False): + pname = par.name + defval = calc._getDoubleAttr(pname) + assert defval == par.getValue() + # Test setting values + par.setValue(1.0) + assert 1.0 == par.getValue() + par.setValue(defval) + assert defval == par.getValue() + + r = numpy.arange(0, 10, 0.1) + y = gen(r) + + # Now create a reference PDF. Since the calculator is testing its + # output, we just have to make sure we can calculate from the + # PDFGenerator interface. + + calc = PDFCalculator() + calc.rstep = r[1] - r[0] + calc.rmin = r[0] + calc.rmax = r[-1] + 0.5 * calc.rstep + calc.qmax = qmax + calc.setScatteringFactorTableByType("N") + calc.eval(stru) + yref = calc.pdf + + diff = y - yref + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + return + + +def test_setQmin(diffpy_structure_available, diffpy_srreal_available): + """Verify qmin is propagated to the calculator object.""" + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + gen = PDFGenerator() + assert 0 == gen.getQmin() + assert 0 == gen._calc.qmin + gen.setQmin(0.93) + assert 0.93 == gen.getQmin() + assert 0.93 == gen._calc.qmin + return + + +def test_setQmax(diffpy_structure_available, diffpy_srreal_available): + """Check PDFContribution.setQmax()""" + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + from diffpy.structure import Structure + + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + pc = PDFContribution("pdf") + pc.setQmax(21) + pc.addStructure("empty", Structure()) + assert 21 == pc.empty.getQmax() + pc.setQmax(22) + assert 22 == pc.getQmax() + assert 22 == pc.empty.getQmax() + return + + +def test_getQmax(diffpy_structure_available, diffpy_srreal_available): + """Check PDFContribution.getQmax()""" + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + from diffpy.structure import Structure + + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + # cover all code branches in PDFContribution._getMetaValue + # (1) contribution metadata + pc1 = PDFContribution("pdf") + assert pc1.getQmax() is None + pc1.setQmax(17) + assert 17 == pc1.getQmax() + # (2) contribution metadata + pc2 = PDFContribution("pdf") + pc2.addStructure("empty", Structure()) + pc2.empty.setQmax(18) + assert 18 == pc2.getQmax() + # (3) profile metadata + pc3 = PDFContribution("pdf") + pc3.profile.meta["qmax"] = 19 + assert 19 == pc3.getQmax() + return + + +def test_savetxt( + diffpy_structure_available, diffpy_srreal_available, datafile +): + "check PDFContribution.savetxt()" + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + from diffpy.structure import Structure + + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + pc = PDFContribution("pdf") + pc.loadData(datafile("si-q27r60-xray.gr")) + pc.setCalculationRange(0, 10) + pc.addStructure("empty", Structure()) + fp = io.BytesIO() + with pytest.raises(SrFitError): + pc.savetxt(fp) + pc.evaluate() + pc.savetxt(fp) + txt = fp.getvalue().decode() + nlines = len(txt.strip().split("\n")) + assert 1001 == nlines + return + + +def test_pickling( + diffpy_structure_available, diffpy_srreal_available, datafile +): + "validate PDFContribution.residual() after pickling." + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + from diffpy.structure import loadStructure + + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + pc = PDFContribution("pdf") + pc.loadData(datafile("ni-q27r100-neutron.gr")) + ciffile = datafile("ni.cif") + cif_path = str(ciffile) + ni = loadStructure(cif_path) + ni.Uisoequiv = 0.003 + pc.addStructure("ni", ni) + pc.setCalculationRange(0, 10) + pc2 = pickle.loads(pickle.dumps(pc)) + res0 = pc.residual() + assert numpy.array_equal(res0, pc2.residual()) + for p in chain(pc.iterPars("Uiso"), pc2.iterPars("Uiso")): + p.value = 0.004 + res1 = pc.residual() + assert not numpy.allclose(res0, res1) + assert numpy.array_equal(res1, pc2.residual()) + return + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/testdata/ni-q27r100-neutron.gr b/tests/testdata/ni-q27r100-neutron.gr new file mode 100644 index 0000000..1b18d9a --- /dev/null +++ b/tests/testdata/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 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+#------------------------------------------------------------------------------ +#$Date: 2008-03-10 08:25:41 +0000 (Mon, 10 Mar 2008) $ +#$Revision: 255 $ +#$URL: svn://cod.ibt.lt/cod/cif/9/9008476.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_9008476 +loop_ +_publ_author_name +'Wyckoff R W G' +_publ_section_title +; + Second edition. 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+-x,1/2-y,1/2-z +1/2-x,-y,1/2-z +1/2-x,1/2-y,-z +z,x,y +z,1/2+x,1/2+y +1/2+z,x,1/2+y +1/2+z,1/2+x,y +-y,-z,-x +-y,1/2-z,1/2-x +1/2-y,-z,1/2-x +1/2-y,1/2-z,-x +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Ni 0.00000 0.00000 0.00000 diff --git a/tests/testdata/si-q27r60-xray.gr b/tests/testdata/si-q27r60-xray.gr new file mode 100644 index 0000000..e25d579 --- /dev/null +++ b/tests/testdata/si-q27r60-xray.gr @@ -0,0 +1,6133 @@ +History written: Mon Apr 21 20:48:28 2008 +Produced by +####### Get_XPDF ####### + +##### General_Setting +title=X-ray PDF +workingdirectory=e:\Ahmad\MUCAT0804\standards\pdfgetx2 +sourcedir=C:\Program Files\PDFgetX2\ +logfile=.pdfgetx2.log +quiet=0 debug=0 autosave_isa=1 savefilenamebase=si325_mesh_300k_nor_4-8 +iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr + +##### DataFileFormat +datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) +num_skiplines=3 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=si325_mesh_300k_nor_4-8.chi num_sams=1 +sambkgfile=kapton_bgrd_300k_nor_2-3.chi 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 0.600000 32.0000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 + +##### Experiment_Setup +title=PDF analysis +user=me +facility=In house +temperature=300.000 containermut=0.000500000 filtermut=0.0200000 +## X-Ray radiationtype=3 + (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) +lambda=0.142773 energy=86.8406 polartype=0 polardegree=1.00000 +## 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 + Si 0.00 1.000000 14 0.000000 0.000000 0.001000 +geometry=2 mut=0.50000000 numberdensity=0.00600000 +thickness=2.00000 packingFraction=0.500000 theory_mut=0.00579218 + +##### 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=1 samconveffcorr_isa=1 sambkgveffcorr_isa=0 +conbkgveffcorr_isa=0 +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=0.000000 detedep_spline=0.000000 detedep_file= +## Detector transmission energy dependence dettcoefxaxis=0 +dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 +dettcoef_quadra=0.000000 dettcoef_spline=0.000000 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=0.000000 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=0.000000 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=0.000000 mul_user=1.00000 + +##### Correction_Setup corrmethod=0 +oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 +samfluoretype=0 samfluorescale=15.000000 +multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 +highqscale_isa=1 highqratio=0.600000 scaleconst=0.039181914 +scaleconst_theory=0.039181914 +comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.0100000 +comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 +detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) +detefficiency_a=-0.054826792 detefficiency_b=0.028062565 +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=0.000000 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=23.0000 + +##### SqGr_Optimization Setup +ftmethod=0 +## S(q) qmin=0.010000 qmax=27.000000 qgrid=0.000000 +## G(r) rmin=0.010000 rmax=60.000000 rgrid=0.010000 +## SqOptimization sqoptfunction=1 +optqmin=15.0000 optqmax=40.0000 optqgrid=0.000000 +optrmin=0.000000 optrmax=2.20000 optrgrid=0.0200000 +maxiter=20 relstep=0.000000 weighttype=0 weightfunc=0 +fitbkgmult_isa=0 fitsampmut_isa=1 fitpolariz_isa=1 +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=Int iqsimutype=SimuIq +sqcorrtype=Oblin sqtofqtype=DampFq +gropttype=OptFq miscdatatype=AtomASF +##### start data +#F si325_mesh_300k_nor_4-8.gr +#D Mon Apr 21 21:17:23 2008 +#C +#S 1 G(r) +#D +#L r(A) G(r) d_r d_Gr + 1.000000e-002 1.105784e-001 -7.539822e-004 1.802192e-003 + 2.000000e-002 2.199684e-001 -1.507964e-003 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