diff --git a/GSASII/GSASIIscriptable.py b/GSASII/GSASIIscriptable.py index 258a229d..4473f8a5 100644 --- a/GSASII/GSASIIscriptable.py +++ b/GSASII/GSASIIscriptable.py @@ -81,7 +81,7 @@ def SetPrintLevel(level): return def SetDebugMode(mode): '''Set the debug configuration mode on (mode=True) or off (mode=False). - This will provide some additional output that may help with + This will provide some additional output that may help with tracking down problems in the code. ''' GSASIIpath.AddConfigValue({'debug':bool(mode)}) @@ -409,9 +409,9 @@ class G2ScriptException(Exception): pass def downloadFile(URL,download_loc=None): - '''Download the URL + '''Download the URL ''' - + import requests fname = os.path.split(URL)[1] if download_loc is None: @@ -459,7 +459,7 @@ def import_generic(filename, readerlist, fmthint=None, bank=None, print(f'\nReading of file {filename!r} failed.') if fmthint is not None and hintcount == 0: print(f'\nNo readers matched hint {fmthint!r}\n') - if Readers['importErrpkgs']: + if Readers['importErrpkgs']: print('Not all importers are available due to uninstalled Python packages.') print('The following importer(s) are not available:\n'+ f'\t{", ".join(Readers["importErrpkgs"])}') @@ -602,7 +602,7 @@ def load_pwd_from_reader(reader, instprm, existingnames=[],bank=None): if Iparm1 is None: msg = "The data file does not have any instrument params associated with it and none were provided." raise Exception(msg) - + # ...or from a file... elif isinstance(instprm, str): Iparm1, Iparm2 = load_iprms(instprm, reader, bank=bank) @@ -610,8 +610,8 @@ def load_pwd_from_reader(reader, instprm, existingnames=[],bank=None): # ...or from an input... elif ( - isinstance(instprm, (list, tuple)) - and len(instprm) == 2 + isinstance(instprm, (list, tuple)) + and len(instprm) == 2 and all(isinstance(i, dict) for i in instprm) ): Iparm1, Iparm2 = instprm @@ -1068,10 +1068,10 @@ def add_powder_histogram(self, datafile, iparams=None, phases=[], are read in. :param bool URL: if True, the contents of datafile is a URL and if not a dict, the contents of iparams is also a URL. - both files will be downloaded to a temporary location - and read. The downloaded files will not be saved. - If URL is specified and the Python requests package is - not installed, a `ModuleNotFoundError` Exception will occur. + both files will be downloaded to a temporary location + and read. The downloaded files will not be saved. + If URL is specified and the Python requests package is + not installed, a `ModuleNotFoundError` Exception will occur. will occur. :returns: A :class:`G2PwdrData` object representing the histogram, or if multiple is True, a list of :class:`G2PwdrData` @@ -1096,7 +1096,7 @@ def add_powder_histogram(self, datafile, iparams=None, phases=[], raise Exception(f"add_powder_histogram Error: Invalid iparams supplied ({iparams!r})") else: instprm = None # will error out unless the reader supplies them - + for r in pwdrreaders: histname, new_names, pwdrdata = load_pwd_from_reader(r, instprm, [h.name for h in self.histograms()],bank=instbank) @@ -1352,16 +1352,16 @@ def add_phase(self, phasefile=None, phasename=None, histograms=[], this is only used when phasefile is None. :param list cell: a list with six unit cell constants (a, b, c, alpha, beta and gamma in Angstrom/degrees). - :param bool URL: if True, the contents of phasefile is a URL - and the file will be downloaded to a temporary location - and read. The downloaded file will not be saved. - If URL is specified and the Python requests package is - not installed, a `ModuleNotFoundError` Exception will occur. - will occur. - :param bool useNet: if True, when an incompatible - space group setting is detected (at present this is only - tested with CIFs, where symmetry operators are supplied), which is - most likely to occur with origin-1 settings, where allowed, + :param bool URL: if True, the contents of phasefile is a URL + and the file will be downloaded to a temporary location + and read. The downloaded file will not be saved. + If URL is specified and the Python requests package is + not installed, a `ModuleNotFoundError` Exception will occur. + will occur. + :param bool useNet: if True, when an incompatible + space group setting is detected (at present this is only + tested with CIFs, where symmetry operators are supplied), which is + most likely to occur with origin-1 settings, where allowed, the importer will call Bilbao "CIF to Standard Setting" web service. (Default is False). :returns: A :class:`G2Phase` object representing the @@ -1406,7 +1406,7 @@ def add_phase(self, phasefile=None, phasename=None, histograms=[], self.update_ids() return self.phase(phasename) - if not URL: + if not URL: phasefile = os.path.abspath(os.path.expanduser(phasefile)) if not os.path.exists(phasefile): raise G2ImportException(f'File {phasefile} does not exist') @@ -2629,27 +2629,27 @@ def add_image(self, imagefile, fmthint=None, defaultImage=None, to be included in the project. :param bool cacheImage: When True, the image is cached to save in rereading it later. Default is False (no caching). - :param bool URL: if True, the contents of imagefile is a URL - and the file will be downloaded and saved. The file will be + :param bool URL: if True, the contents of imagefile is a URL + and the file will be downloaded and saved. The file will be written in the specified directory (see `download_loc`) - or a temporary location, if not specified. Note that - if a temporary location, if the proiject (.gpx) file is + or a temporary location, if not specified. Note that + if a temporary location, if the proiject (.gpx) file is saved, the image may not be accessible if the .gpx file is later reopened. Default is False. - If URL is specified and the Python requests package is - not installed, a `ModuleNotFoundError` Exception will occur. - will occur. - :param str download_loc: a location or file name where the - image will be saved. Note that for almost all image types, + If URL is specified and the Python requests package is + not installed, a `ModuleNotFoundError` Exception will occur. + will occur. + :param str download_loc: a location or file name where the + image will be saved. Note that for almost all image types, the image cannot be read if the file extension does not match what is expected for the format. (This can be determined - by looking at the importer code; if `strictExtension=True`, + by looking at the importer code; if `strictExtension=True`, the extension must be in the `extensionlist` list.) - If only a directory is specified, the file name will be taken + If only a directory is specified, the file name will be taken from the URL, which will likely cause problems if it does - not match the needed extension. + not match the needed extension. If URL is specified and the default download_loc - value is used (None), the image will be saved in a temporary + value is used (None), the image will be saved in a temporary location that will persist until the OS removes it. :returns: a list of :class:`G2Image` object(s) for the added image(s) """ @@ -2877,8 +2877,8 @@ def imageMultiDistCalib(self,imageList=None,verbose=False): def set_Frozen(self, variable=None, histogram=None, mode='remove'): '''Removes one or more Frozen variables (or adds one), - where parameters are frozen after refining outside the - range where their values are allowed due to parameter + where parameters are frozen after refining outside the + range where their values are allowed due to parameter limits, when these limits are set. (See :ref:`Parameter Limits` description and :meth:`G2Project.set_Controls` for setting limits.) @@ -2955,8 +2955,8 @@ def set_Frozen(self, variable=None, histogram=None, mode='remove'): def get_Frozen(self, histogram=None): '''Gets a list of Frozen variables, where parameters are frozen after refining outside the range where their values - are allowed due to parameter limits, when these limits are - set. + are allowed due to parameter limits, when these limits are + set. (See :ref:`Parameter Limits` description.) Note that use of this will cause the project to be saved if not already done so. @@ -3050,7 +3050,7 @@ def get_Controls(self, control, variable=None): def set_Controls(self, control, value, variable=None): '''Set project controls. - Controls determine how refinements are performed, including + Controls determine how refinements are performed, including setting lower (parmMin) or upper limits (parmMax) values for parameters where you choose to set refinement limits. Note that use of this with to set to parmMin or parmMax @@ -3542,18 +3542,18 @@ def Background(self): def add_back_peak(self,pos,int,sig,gam,refflags=[]): '''Adds a background peak to the Background parameters - Background in diffraction patterns is usually fit + Background in diffraction patterns is usually fit with a slowly varying smooth function, such as a Chebyschev polynomial, but when the background contains broad peaks (for example from a Kapton sample container) those peaks are usually better fit by adding extra peaks to the - smooth background function rather that providing enough + smooth background function rather that providing enough parameters to the smooth function in order fit the - peak(s). Note that background peaks are typically treated - as Gaussian only (``gam``=0) with very large ``sig`` - values (>1000). Normally one should refine ``int`` and - then ``sig`` and only after the background peak is well - fit can one refine the ``pos`` value. + peak(s). Note that background peaks are typically treated + as Gaussian only (``gam``=0) with very large ``sig`` + values (>1000). Normally one should refine ``int`` and + then ``sig`` and only after the background peak is well + fit can one refine the ``pos`` value. :param float pos: position of peak, a 2theta or TOF value :param float int: integrated intensity of background peak, usually large @@ -3797,20 +3797,20 @@ def SetInstParms(Inst): def getdata(self,datatype): '''Provides access to the histogram data of the selected data type. - - It should be noted that for TOF data, GSAS-II expects input - where the TOF value is the minimum for the bin, but does computations - using the TOF value for the center of each bin. The values reported + + It should be noted that for TOF data, GSAS-II expects input + where the TOF value is the minimum for the bin, but does computations + using the TOF value for the center of each bin. The values reported using the 'X' option here are the values used in computation, while the 'X-orig' option reverses the shift applied when TOF values - are read in. + are read in. :param str datatype: must be one of the following values (case is ignored): * 'X': the 2theta or TOF values for the pattern * 'X-orig': for TOF, time values for the pattern shifted - as used as input for GSAS-II. For everything else, the values are + as used as input for GSAS-II. For everything else, the values are the same as with the 'X' option (see above.) * 'Q': the 2theta or TOF values for the pattern transformed to Q * 'd': the 2theta or TOF values for the pattern transformed to d-space @@ -3820,9 +3820,9 @@ def getdata(self,datatype): * 'Background': the computed background values * 'Residual': the difference between Yobs and Ycalc (obs-calc) - :returns: a numpy MaskedArray with data values of the requested type. - Note that the returned values are a copy of the GSAS-II histogram - array, not a reference to the actual data as stored in the + :returns: a numpy MaskedArray with data values of the requested type. + Note that the returned values are a copy of the GSAS-II histogram + array, not a reference to the actual data as stored in the .gpx file. ''' enums = ['x', 'yobs', 'yweight', 'ycalc', 'background', 'residual', 'q', 'd','x-orig'] @@ -3849,8 +3849,8 @@ def y_calc(self): '''Returns the calculated intensity values; better to use :meth:`getdata`. - Note that the returned array is a reference to the actual data - as stored in the .gpx file; use care not to modify this. + Note that the returned array is a reference to the actual data + as stored in the .gpx file; use care not to modify this. ''' return self.data['data'][1][3] @@ -3863,8 +3863,8 @@ def reflections(self): (form factor information), 'Super' (True if this is superspace group). - Note that the returned array is a reference to the actual data - as stored in the .gpx file; use care not to modify this. + Note that the returned array is a reference to the actual data + as stored in the .gpx file; use care not to modify this. ''' return self.data['Reflection Lists'] @@ -4525,11 +4525,11 @@ def calc_autobkg(self,opt=0,logLam=None): def ComputeMassFracs(self): '''Computes the mass fractions (or equivalently the weight fractions) - for the phases linked to the current histogram with uncertainties + for the phases linked to the current histogram with uncertainties from the results of the last refinement, if the phase fractions were refined. - :returns: a dict where the keys are phase names and the values + :returns: a dict where the keys are phase names and the values associated with is a tuple where the first value is the phase's mass fraction and the second value is the s.u. on that value. ''' @@ -4919,6 +4919,16 @@ def set_HAP_refinements(self, refs, histograms='all'): whose HAP parameters will be set with this phase. Histogram and phase must already be associated. :returns: None + + Example for Size and Mustrain with LG_mix:: + + phase.set_HAP_refinements({ + 'Size': {'type':'isotropic', 'refine': True, + 'LGmix': {'value': 0.5, 'refine': False}}, + 'Mustrain': {'type':'uniaxial', + 'LGmix': {'value': 0.8, 'refine': True}} + }) + """ if not self.data.get('Histograms',[]): G2fil.G2Print("Error likely: Phase {} has no linked histograms".format(self.name)) @@ -4986,8 +4996,8 @@ def set_HAP_refinements(self, refs, histograms='all'): if isinstance(types, (str,bytes)): types = [types] elif isinstance(types, bool): + mustrain[2][0] = types mustrain[2][1] = types - mustrain[2][2] = types types = [] else: raise ValueError("Not sure what to do with: " @@ -5013,6 +5023,17 @@ def set_HAP_refinements(self, refs, histograms='all'): raise ValueError("Expected hkl, found", direction) direction = [int(n) for n in direction] mustrain[3] = direction + + # Handle LG_mix parameter (Lorentzian-Gaussian mixing coefficient) + if 'LGmix' in val and isinstance(val['LGmix'], dict): + lgmix_dict = val['LGmix'] + if 'value' in lgmix_dict: + lgmix_value = float(lgmix_dict['value']) + if not 0.0 <= lgmix_value <= 1.0: + raise ValueError("LGmix value must be between 0.0 and 1.0, got: " + str(lgmix_value)) + mustrain[1][2] = lgmix_value + if 'refine' in lgmix_dict: + mustrain[2][2] = bool(lgmix_dict['refine']) elif key == 'Size': newSize = None if 'value' in val: @@ -5037,8 +5058,8 @@ def set_HAP_refinements(self, refs, histograms='all'): size[2][0] = bool(refine) if newSize: size[1][0] = newSize elif newType == 'uniaxial' and refine is not None: + size[2][0] = bool(refine) size[2][1] = bool(refine) - size[2][2] = bool(refine) if newSize: size[1][1] = size[1][2] =newSize elif newType == 'ellipsoidal' and refine is not None: size[5] = [bool(refine) for p in size[5]] @@ -5049,6 +5070,17 @@ def set_HAP_refinements(self, refs, histograms='all'): raise ValueError("Expected hkl, found", direction) direction = [int(n) for n in direction] size[3] = direction + + # Handle LG_mix parameter (Lorentzian-Gaussian mixing coefficient) + if 'LGmix' in val and isinstance(val['LGmix'], dict): + lgmix_dict = val['LGmix'] + if 'value' in lgmix_dict: + lgmix_value = float(lgmix_dict['value']) + if not 0.0 <= lgmix_value <= 1.0: + raise ValueError("LGmix value must be between 0.0 and 1.0, got: " + str(lgmix_value)) + size[1][2] = lgmix_value + if 'refine' in lgmix_dict: + size[2][2] = bool(lgmix_dict['refine']) elif key == 'Pref.Ori.': for h in histograms: self.data['Histograms'][h]['Pref.Ori.'][2] = bool(val) @@ -5106,7 +5138,7 @@ def clear_HAP_refinements(self, refs, histograms='all'): elif key == 'Mustrain': for h in histograms: mustrain = self.data['Histograms'][h]['Mustrain'] - mustrain[2] = [False for p in mustrain[2]] + mustrain[2] = [False for p in mustrain[2]] # Clear all refine flags including LG_mix at [2][2] mustrain[5] = [False for p in mustrain[4]] elif key == 'Pref.Ori.': for h in histograms: @@ -5117,7 +5149,7 @@ def clear_HAP_refinements(self, refs, histograms='all'): elif key == 'Size': for h in histograms: size = self.data['Histograms'][h]['Size'] - size[2] = [False for p in size[2]] + size[2] = [False for p in size[2]] # Clear all refine flags including LG_mix at [2][2] size[5] = [False for p in size[5]] elif key == 'Use': for h in histograms: @@ -5287,13 +5319,13 @@ def HAPvalue(self, param=None, newValue=None, targethistlist='all'): :param str param: is a parameter name, which can be 'Scale' or 'PhaseFraction' (either can be used for phase - fraction), 'Use', 'Extinction', 'LeBail', 'PO' + fraction), 'Use', 'Extinction', 'LeBail', 'PO' (for Preferred Orientation). If not specified or invalid an exception is generated showing the list of valid parameters. - At present, only these HAP parameters cannot be accessed with - this function: 'Size', 'Mustrain', 'HStrain', 'Babinet'. - This might be addressed in the future. + At present, only these HAP parameters cannot be accessed with + this function: 'Size', 'Mustrain', 'HStrain', 'Babinet'. + This might be addressed in the future. Some of these values can be set via :meth:`G2Phase.set_HAP_refinements`. :param newValue: the value to use when setting the HAP parameter for the @@ -5303,8 +5335,8 @@ def HAPvalue(self, param=None, newValue=None, targethistlist='all'): returned. When param='PO' then this value is interpreted as the following: - if the value is 0 or an even integer, then the preferred - orientation model is set to "Spherical harmonics". If the value is + if the value is 0 or an even integer, then the preferred + orientation model is set to "Spherical harmonics". If the value is 1, then "March-Dollase" is used. Any other value generates an error. :param list targethistlist: a list of histograms where each item in the @@ -5738,19 +5770,19 @@ def addDistRestraint(self, origin, target, bond, factor=1.1, ESD=0.01): count += 1 bondRestData['Bonds'].append(newBond) return count - + def Origin1to2Shift(self): - '''Applies an Origin 1 to Origin 2 shift to the selected phase, - if defined. Note that GSAS-II only uses Origin 2 settings when - both are offered in the International Tables. - (These are space groups where the centre of symmetry is not - at the highest symmetry site in the cell.) - If the structure is not in the Origin 1 setting, + '''Applies an Origin 1 to Origin 2 shift to the selected phase, + if defined. Note that GSAS-II only uses Origin 2 settings when + both are offered in the International Tables. + (These are space groups where the centre of symmetry is not + at the highest symmetry site in the cell.) + If the structure is not in the Origin 1 setting, this routine will create garbage. - A copy of the phase is made where the new phase name has the string - "_shifted" added to it. The routine returns a reference to the - new :class:`G2Phase` object for the new phase. + A copy of the phase is made where the new phase name has the string + "_shifted" added to it. The routine returns a reference to the + new :class:`G2Phase` object for the new phase. If the phase is not one of the space groups that has Origin 1 & Origin 2 settings, None is returned. @@ -5790,20 +5822,20 @@ def Origin1to2Shift(self): return gpx.phase(phasename) def InitDisAgl(self,useAll=True): - '''Create the default controls used for distance and angle + '''Create the default controls used for distance and angle searching. Perform distance and angle searching by passing - the results from this to :func:`GSASIIstrMain.RetDistAngle` + the results from this to :func:`GSASIIstrMain.RetDistAngle` or :func:`GSASIIstrMain.PrintDistAngle` - At present, this does not populate the values needed for - uncertainty computations. + At present, this does not populate the values needed for + uncertainty computations. - :param bool useAll: when True (default) all atoms are included - in the origin atom list. When False, only atoms with full + :param bool useAll: when True (default) all atoms are included + in the origin atom list. When False, only atoms with full occupancy are included. All atoms are included in the target atom list. - :returns: DisAglCtls, DisAglData. See the - :ref:`Distance/Angle controls documentation ` for + :returns: DisAglCtls, DisAglData. See the + :ref:`Distance/Angle controls documentation ` for a description of these. ''' phObj = self.data @@ -5819,7 +5851,7 @@ def InitDisAgl(self,useAll=True): radii = dict(zip(generalData['AtomTypes'],generalData['BondRadii'])) for atom in phObj['Atoms']: typ = atom[ct] - dis = radii.get(typ,1.5) # + dis = radii.get(typ,1.5) # if atom[ct] in DisAglCtls['AtomTypes']: continue DisAglCtls['BondRadii'].append(dis) DisAglCtls['AngleRadii'].append(dis) @@ -5829,16 +5861,16 @@ def InitDisAgl(self,useAll=True): for i,atom in enumerate(phObj['Atoms']): rec = [i]+atom[ct-1:ct+1]+atom[cx:cx+3] DisAglData['TargAtoms'].append(rec) - if atom[cx+3] == 1. or useAll: + if atom[cx+3] == 1. or useAll: DisAglData['OrigAtoms'].append(rec) return DisAglCtls, DisAglData def ShortDistances(self,useAll=False): '''Looks for unrealistic distances in a structure, which are - atom-atom distances < 1.1 A for non-H(D) atoms. - To reduce the likelihood of distances between disordered - fragments being noted, set useAll=False (the default) so that - disordered atoms are ignored. + atom-atom distances < 1.1 A for non-H(D) atoms. + To reduce the likelihood of distances between disordered + fragments being noted, set useAll=False (the default) so that + disordered atoms are ignored. ''' cx,ct,cs,cia = self.data['General']['AtomPtrs'] #get interatomic distances @@ -7078,7 +7110,7 @@ def GeneratePixelMask(self,esdMul=3.0,ttmin=0.,ttmax=180., from magnitude of the difference for those pixels from that median. The medians are used for this rather than a standard deviation as the computation used here is less sensitive to outliers. The image must - be properly calibrated so that radial averaging is possible. + be properly calibrated so that radial averaging is possible. (See :func:`GSASIIimage.AutoPixelMask` and :func:`scipy.stats.median_abs_deviation` for more details.) @@ -7187,7 +7219,7 @@ def clearPixelMask(self): self.getMasks()['SpotMask']['spotMask'] = None if 'MaskLoaded' in self.getMasks()['SpotMask']: del self.getMasks()['SpotMask']['MaskLoaded'] - + def loadPixelMask(self,mask,tag="loaded in G2sc.loadPixelMask"): '''Loads a pixel map from an array supplied by the user diff --git a/test-G2sc-size-strain/G2sc_size_strain_test.ipynb b/test-G2sc-size-strain/G2sc_size_strain_test.ipynb new file mode 100644 index 00000000..72ae7f26 --- /dev/null +++ b/test-G2sc-size-strain/G2sc_size_strain_test.ipynb @@ -0,0 +1,240 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "0d6e9eee", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "GSAS-II binaries co-located with GSAS-II: /nsls2/users/acorrao/GitHub/GSAS-II/GSASII\n", + "6 values read from /nsls2/users/acorrao/.GSASII/config.ini\n" + ] + } + ], + "source": [ + "import sys\n", + "from pathlib import Path\n", + "\n", + "# Prior to running this notebook,\n", + "# I ran pixi run install-editable to use the edited version of GSAS-II\n", + "from GSASII import GSASIIscriptable as G2" + ] + }, + { + "cell_type": "markdown", + "id": "0dcfc681", + "metadata": {}, + "source": [ + "# Init proj, add hist, add phase" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "c4249cc1", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "/nsls2/users/acorrao/GitHub/GSAS-II/test-G2sc-size-strain/xrd_LaB6_660c_std_brac2_20250724-194924_70c707_primary-1_mean_tth.chi read by Reader Topas xye/qye or 2th Fit2D chi/qchi\n", + "Instrument parameters read: /nsls2/users/acorrao/GitHub/GSAS-II/test-G2sc-size-strain/PDF_1m.instprm (G2 fmt) bank None\n", + "/nsls2/users/acorrao/GitHub/GSAS-II/test-G2sc-size-strain/LaB6_SRM_660c.CIF read by Reader CIF\n", + "gpx file saved as /nsls2/users/acorrao/GitHub/GSAS-II/test-G2sc-size-strain/LaB6_660c_Rietveld.gpx\n" + ] + } + ], + "source": [ + "# 1. Input file paths (edit these to actual file locations)\n", + "assets_path = Path(\"/nsls2/users/acorrao/GitHub/GSAS-II/test-G2sc-size-strain\") # path to assets (data, CIF, instrument files)\n", + "\n", + "gpxname = assets_path / \"LaB6_660c_Rietveld.gpx\"\n", + "data_file = assets_path / 'xrd_LaB6_660c_std_brac2_20250724-194924_70c707_primary-1_mean_tth.chi' # Diffraction data file for LaB6\n", + "instrument_file = assets_path / \"PDF_1m.instprm\" # Instrument parameter file (contains initial U,V,W,X,Y, wavelength, etc.)\n", + "cif_file = assets_path / \"LaB6_SRM_660c.CIF\" # CIF file for LaB6 (with known lattice parameter)\n", + "\n", + "\n", + "# 2. Create a new GSAS-II project, add hist, add phase\n", + "proj = G2.G2Project(newgpx=str(gpxname))\n", + "hist = proj.add_powder_histogram(data_file, instrument_file)\n", + "phase = proj.add_phase(cif_file, phasename=\"LaB6\", histograms=[hist], fmthint=\"CIF\")" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "dc8579a3", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Initial Size parameters:\n", + " ['isotropic', [1.0, 1.0, 1.0], [False, False, False], [0, 0, 1], [1.0, 1.0, 1.0, 0.0, 0.0, 0.0], [False, False, False, False, False, False]]\n", + "Initial Strain parameters:\n", + " ['isotropic', [1000.0, 1000.0, 1.0], [False, False, False], [0, 0, 1], [0.01, 0.01], [False, False]]\n" + ] + } + ], + "source": [ + "# 3. Print initial values of size and strain parameters\n", + "########################\n", + "# Multi-phase approach if phase objects not returned to a variable:\n", + "# phase_names = [p.name for p in proj.phases()]\n", + "\n", + "# for phase_name in phase_names:\n", + "# print(\"Initial Size parameters:\\n\",proj.data['Phases'][phase_name]['Histograms'][hist.name]['Size'])\n", + "# print(\"Initial Strain parameters:\\n\",proj.data['Phases'][phase_name]['Histograms'][hist.name]['Mustrain'])\n", + "########################\n", + "\n", + "# Alternative phase object access:\n", + "print(\"Initial Size parameters:\\n\",phase.data['Histograms'][hist.name]['Size'])\n", + "print(\"Initial Strain parameters:\\n\",phase.data['Histograms'][hist.name]['Mustrain'])\n" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "a25af104", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Updated Size parameters:\n", + " ['isotropic', [1.0, 1.0, 0.5], [True, False, True], [0, 0, 1], [1.0, 1.0, 1.0, 0.0, 0.0, 0.0], [False, False, False, False, False, False]]\n", + "Updated Strain parameters:\n", + " ['isotropic', [1000.0, 1000.0, 0.5], [True, False, True], [0, 0, 1], [0.01, 0.01], [False, False]]\n" + ] + } + ], + "source": [ + "# 4. Define phase-specific size-strain parameters\n", + "size_strain_dict = {\n", + " \"Size\": {\"Type\": \"isotropic\", \"Value\": 0.1, \"refine\": True, \"LGmix\": {\"value\": 0.5, \"refine\": True}},\n", + " \"Mustrain\": {\"Type\": \"isotropic\", \"Value\": 0.01, \"refine\": True, \"LGmix\": {\"value\": 0.5, \"refine\": True}}\n", + "}\n", + "\n", + "phase.set_HAP_refinements(size_strain_dict)\n", + "\n", + "# 5. Print updated values of size and strain parameters to verify they are set correctly\n", + "print(\"Updated Size parameters:\\n\",phase.data['Histograms'][hist.name]['Size'])\n", + "print(\"Updated Strain parameters:\\n\",phase.data['Histograms'][hist.name]['Mustrain'])" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "a8f139aa", + "metadata": {}, + "outputs": [], + "source": [ + "# 6. Define refinement settings for the project\n", + "\n", + "refine_dict = {\n", + " \"set\": {\n", + " \"Cell\": False,\n", + " \"Sample Parameters\": [\"Scale\"],\n", + " \"Background\": {\"type\": \"chebyschev-1\", \"no. coeffs\": 4, \"refine\": True} # 4-term Chebyshev background\n", + " }\n", + "}\n", + "\n", + "# 7. Apply refinement settings to the project\n", + "proj.set_refinement(refine_dict)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "1a7e8ba1", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "gpx file saved as /nsls2/users/acorrao/GitHub/GSAS-II/test-G2sc-size-strain/LaB6_660c_Rietveld.gpx\n", + " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", + "initial chi^2 7.3278e+07 with 4096 obs.\n", + "Cycle 0: 0.11s, Chi**2: 1985 for 4096 obs., Lambda: 0, Delta: 1, SVD=0\n", + "divergence: chi^2 21466 on 4096 obs. (0 SVD zeros)\n", + "\tincreasing Marquardt lambda to 1.0e-03\n", + "divergence: chi^2 9962 on 4096 obs. (0 SVD zeros)\n", + "\tincreasing Marquardt lambda to 1.0e-02\n", + "divergence: chi^2 2326.4 on 4096 obs. (0 SVD zeros)\n", + "\tincreasing Marquardt lambda to 1.0e-01\n", + "divergence: chi^2 7194.9 on 4096 obs. (0 SVD zeros)\n", + "\tincreasing Marquardt lambda to 1.0e+00\n", + "divergence: chi^2 3007.3 on 4096 obs. (0 SVD zeros)\n", + "\tincreasing Marquardt lambda to 1.0e+01\n", + "Cycle 1: 2.10s, Chi**2: 1713.5 for 4096 obs., Lambda: 10, Delta: 0.137, SVD=0\n", + "Cycle 2: 0.11s, Chi**2: 1422.4 for 4096 obs., Lambda: 10, Delta: 0.17, SVD=0\n", + "Maximum shift/esd = 422.242 for all cycles\n", + "Note highly correlated parameters:\n", + " ** 0:0:Size;mx and 0:0:Size;i (@99.12%)\n", + "Read from file: /nsls2/users/acorrao/GitHub/GSAS-II/test-G2sc-size-strain/LaB6_660c_Rietveld.bak0.gpx\n", + "Save to file: /nsls2/users/acorrao/GitHub/GSAS-II/test-G2sc-size-strain/LaB6_660c_Rietveld.gpx\n", + "GPX file save successful\n", + " Refinement results are in file: /nsls2/users/acorrao/GitHub/GSAS-II/test-G2sc-size-strain/LaB6_660c_Rietveld.lst\n", + " ***** Refinement successful *****\n", + "Reported from refinement:\n", + "Note highly correlated parameters:\n", + " ** 0:0:Size;mx and 0:0:Size;i (@99.12%)\n", + "\n", + "\n", + "Final Rwp: 7.494045665457976\n", + "Final Size parameters:\n", + " ['isotropic', [np.float64(2.154159814862612), 1.0, np.float64(4.428522768149524)], [True, False, True], [0, 0, 1], [1.0, 1.0, 1.0, 0.0, 0.0, 0.0], [False, False, False, False, False, False]]\n", + "Final Strain parameters:\n", + " ['isotropic', [np.float64(1856.9962090860122), 1000.0, np.float64(0.21844396625991316)], [True, False, True], [0, 0, 1], [0.01, 0.01], [False, False]]\n" + ] + } + ], + "source": [ + "# 8. Run the refinement\n", + "proj.refine()\n", + "\n", + "# 9. Print Rwp, size, and strain values after refinement\n", + "print(\"\\n\\nFinal Rwp:\", hist.residuals.get(\"wR\", \"No Rwp value found - check residuals keys\"))\n", + "print(\"Final Size parameters:\\n\",phase.data['Histograms'][hist.name]['Size'])\n", + "print(\"Final Strain parameters:\\n\",phase.data['Histograms'][hist.name]['Mustrain'])" + ] + }, + { + "cell_type": "markdown", + "id": "aa2d2cd6", + "metadata": {}, + "source": [ + "# " + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "default", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.13.7" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/test-G2sc-size-strain/LaB6_SRM_660c.CIF b/test-G2sc-size-strain/LaB6_SRM_660c.CIF new file mode 100644 index 00000000..99d84d0f --- /dev/null +++ b/test-G2sc-size-strain/LaB6_SRM_660c.CIF @@ -0,0 +1,93 @@ +#------------------------------------------------------------------------------ +#$Date: 2018-01-14 06:38:52 +0200 (Sun, 14 Jan 2018) $ +#$Revision: 205201 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000055.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_1000055 +loop_ +_publ_author_name +'Zavalij, P' +_chemical_formula_sum 'B6 La' +_chemical_name_systematic 'Lanthanum hexaboride' +_space_group_crystal_system cubic +_space_group_IT_number 221 +_space_group_name_Hall '-P 4 2 3' +_space_group_name_H-M_alt 'P m -3 m' +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 +_cell_formula_units_Z 1 +_cell_length_a 4.15682(8) +_cell_length_b 4.15682 +_cell_length_c 4.15682 +_cod_original_sg_symbol_H-M 'P m 3 m' +_cod_database_code 1000055 +loop_ +_space_group_symop_id +_space_group_symop_operation_xyz +1 x,y,z +2 -y,x,z +3 -x,-y,z +4 y,-x,z +5 x,-y,-z +6 y,x,-z +7 -x,y,-z +8 -y,-x,-z +9 z,x,y +10 -x,z,y +11 -z,-x,y +12 x,-z,y +13 z,-x,-y +14 x,z,-y +15 -z,x,-y +16 -x,-z,-y +17 y,z,x +18 y,-z,-x +19 z,y,-x +20 -y,z,-x +21 -z,-y,-x +22 -y,-z,x +23 z,-y,x +24 -z,y,x +25 -x,-y,-z +26 y,-x,-z +27 x,y,-z +28 -y,x,-z +29 -x,y,z +30 -y,-x,z +31 x,-y,z +32 y,x,z +33 -z,-x,-y +34 x,-z,-y +35 z,x,-y +36 -x,z,-y +37 -z,x,y +38 -x,-z,y +39 z,-x,y +40 x,z,y +41 -y,-z,-x +42 -y,z,x +43 -z,-y,x +44 y,-z,x +45 z,y,x +46 y,z,-x +47 -z,y,-x +48 z,-y,-x +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_thermal_displace_type +_atom_site_U_iso_or_equiv +_atom_site_symmetry_multiplicity +La .0 .0 .0 1.0 Uiso .00858(29) 1 +B .5 .5 .2021(12) 1.0 Uiso .0090(11) 6 diff --git a/test-G2sc-size-strain/PDF_1m.instprm b/test-G2sc-size-strain/PDF_1m.instprm new file mode 100644 index 00000000..12848b3f --- /dev/null +++ b/test-G2sc-size-strain/PDF_1m.instprm @@ -0,0 +1,14 @@ +#GSAS-II instrument parameter file; do not add/delete items! +Type:PXC +Bank:1.0 +Lam:0.1665 +Zero:0.0 +Polariz.:0.99 +Azimuth:0.0 +U:18.71740850558368 +V:0.6003411256329596 +W:1.1470130081855334 +X:0.28143034323339766 +Y:0.001 +Z:0.0 +SH/L:0.0005 diff --git a/test-G2sc-size-strain/xrd_LaB6_660c_std_brac2_20250724-194924_70c707_primary-1_mean_tth.chi b/test-G2sc-size-strain/xrd_LaB6_660c_std_brac2_20250724-194924_70c707_primary-1_mean_tth.chi new file mode 100644 index 00000000..040bf2c4 --- /dev/null +++ b/test-G2sc-size-strain/xrd_LaB6_660c_std_brac2_20250724-194924_70c707_primary-1_mean_tth.chi @@ -0,0 +1,4097 @@ +# chi_2theta chi_I +6.472655703475010958e-01 3.065519523620605469e+01 +6.509823116902422324e-01 2.983406639099121094e+01 +6.546990530329832580e-01 2.925030136108398438e+01 +6.584157943757243947e-01 2.905618667602539062e+01 +6.621325357184655314e-01 2.900091361999511719e+01 +6.658492770612066680e-01 2.922503852844238281e+01 +6.695660184039476936e-01 2.946074867248535156e+01 +6.732827597466888303e-01 2.912308692932128906e+01 +6.769995010894299670e-01 2.765679359436035156e+01 +6.807162424321711036e-01 2.610845947265625000e+01 +6.844329837749121292e-01 2.519525718688964844e+01 +6.881497251176532659e-01 2.471274375915527344e+01 +6.918664664603944026e-01 2.463957405090332031e+01 +6.955832078031355392e-01 2.466433715820312500e+01 +6.992999491458765648e-01 2.480411911010742188e+01 +7.030166904886177015e-01 2.502916908264160156e+01 +7.067334318313588382e-01 2.538303375244140625e+01 +7.104501731740999748e-01 2.576605224609375000e+01 +7.141669145168410004e-01 2.597580337524414062e+01 +7.178836558595821371e-01 2.626952934265136719e+01 +7.216003972023232738e-01 2.661513328552246094e+01 +7.253171385450644104e-01 2.696686363220214844e+01 +7.290338798878054360e-01 2.719447898864746094e+01 +7.327506212305465727e-01 2.741968154907226562e+01 +7.364673625732877094e-01 2.749412155151367188e+01 +7.401841039160288460e-01 2.767434120178222656e+01 +7.439008452587698716e-01 2.780927085876464844e+01 +7.476175866015110083e-01 2.794833183288574219e+01 +7.513343279442521450e-01 2.808763122558593750e+01 +7.550510692869932816e-01 2.828907203674316406e+01 +7.587678106297343072e-01 2.853715705871582031e+01 +7.624845519724754439e-01 2.873968696594238281e+01 +7.662012933152165806e-01 2.877363395690917969e+01 +7.699180346579577172e-01 2.868780136108398438e+01 +7.736347760006987428e-01 2.860637092590332031e+01 +7.773515173434398795e-01 2.863229179382324219e+01 +7.810682586861810162e-01 2.877168655395507812e+01 +7.847850000289221528e-01 2.892438888549804688e+01 +7.885017413716631784e-01 2.899930000305175781e+01 +7.922184827144042041e-01 2.900082397460937500e+01 +7.959352240571454518e-01 2.909023094177246094e+01 +7.996519653998865884e-01 2.918894767761230469e+01 +8.033687067426276140e-01 2.933367347717285156e+01 +8.070854480853686397e-01 2.942925453186035156e+01 +8.108021894281098874e-01 2.950635528564453125e+01 +8.145189307708510240e-01 2.942961502075195312e+01 +8.182356721135920496e-01 2.931889724731445312e+01 +8.219524134563330753e-01 2.929048728942871094e+01 +8.256691547990743230e-01 2.931763648986816406e+01 +8.293858961418154596e-01 2.931552314758300781e+01 +8.331026374845564852e-01 2.928207588195800781e+01 +8.368193788272975109e-01 2.924784851074218750e+01 +8.405361201700387586e-01 2.927845573425292969e+01 +8.442528615127798952e-01 2.934998321533203125e+01 +8.479696028555209208e-01 2.944123840332031250e+01 +8.516863441982619465e-01 2.945671653747558594e+01 +8.554030855410031942e-01 2.944580459594726562e+01 +8.591198268837443308e-01 2.941053581237792969e+01 +8.628365682264853564e-01 2.931225204467773438e+01 +8.665533095692263821e-01 2.931132125854492188e+01 +8.702700509119676298e-01 2.953506660461425781e+01 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2.981119155883789062e+01 +9.483216191095309444e-01 2.986018753051757812e+01 +9.520383604522720811e-01 2.981318473815917969e+01 +9.557551017950129957e-01 2.983980560302734375e+01 +9.594718431377541323e-01 2.983623886108398438e+01 +9.631885844804953800e-01 2.977453994750976562e+01 +9.669053258232362946e-01 2.978204917907714844e+01 +9.706220671659774313e-01 2.982992744445800781e+01 +9.743388085087185679e-01 2.995385360717773438e+01 +9.780555498514598156e-01 3.001997566223144531e+01 +9.817722911942009523e-01 2.997623825073242188e+01 +9.854890325369418669e-01 2.990510559082031250e+01 +9.892057738796830035e-01 2.977164840698242188e+01 +9.929225152224242512e-01 2.977278327941894531e+01 +9.966392565651651658e-01 2.981381416320800781e+01 +1.000355997907906414e+00 2.990070343017578125e+01 +1.004072739250647439e+00 2.989478111267089844e+01 +1.007789480593388687e+00 2.990509986877441406e+01 +1.011506221936129712e+00 2.990040206909179688e+01 +1.015222963278870738e+00 2.990369606018066406e+01 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