| 1 | # -*- coding: utf-8 -*- |
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| 2 | ########### SVN repository information ################### |
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| 3 | # $Date: 2019-01-22 16:46:05 +0000 (Tue, 22 Jan 2019) $ |
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| 4 | # $Author: vondreele $ |
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| 5 | # $Revision: 3792 $ |
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| 6 | # $URL: trunk/GSASIIstrIO.py $ |
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| 7 | # $Id: GSASIIstrIO.py 3792 2019-01-22 16:46:05Z vondreele $ |
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| 8 | ########### SVN repository information ################### |
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| 9 | ''' |
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| 10 | *GSASIIstrIO: structure I/O routines* |
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| 11 | ------------------------------------- |
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| 12 | |
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| 13 | ''' |
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| 14 | from __future__ import division, print_function |
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| 15 | import platform |
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| 16 | import os |
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| 17 | import os.path as ospath |
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| 18 | import time |
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| 19 | import math |
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| 20 | import copy |
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| 21 | if '2' in platform.python_version_tuple()[0]: |
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| 22 | import cPickle |
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| 23 | else: |
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| 24 | import pickle as cPickle |
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| 25 | import numpy as np |
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| 26 | import numpy.ma as ma |
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| 27 | import GSASIIpath |
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| 28 | GSASIIpath.SetVersionNumber("$Revision: 3792 $") |
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| 29 | import GSASIIElem as G2el |
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| 30 | import GSASIIlattice as G2lat |
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| 31 | import GSASIIspc as G2spc |
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| 32 | import GSASIIobj as G2obj |
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| 33 | import GSASIImapvars as G2mv |
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| 34 | import GSASIImath as G2mth |
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| 35 | |
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| 36 | sind = lambda x: np.sin(x*np.pi/180.) |
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| 37 | cosd = lambda x: np.cos(x*np.pi/180.) |
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| 38 | tand = lambda x: np.tan(x*np.pi/180.) |
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| 39 | asind = lambda x: 180.*np.arcsin(x)/np.pi |
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| 40 | acosd = lambda x: 180.*np.arccos(x)/np.pi |
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| 41 | atan2d = lambda y,x: 180.*np.arctan2(y,x)/np.pi |
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| 42 | |
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| 43 | ateln2 = 8.0*math.log(2.0) |
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| 44 | |
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| 45 | def cPickleLoad(fp): |
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| 46 | if '2' in platform.python_version_tuple()[0]: |
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| 47 | return cPickle.load(fp) |
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| 48 | else: |
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| 49 | return cPickle.load(fp,encoding='latin-1') |
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| 50 | |
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| 51 | def GetControls(GPXfile): |
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| 52 | ''' Returns dictionary of control items found in GSASII gpx file |
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| 53 | |
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| 54 | :param str GPXfile: full .gpx file name |
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| 55 | :return: dictionary of control items |
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| 56 | ''' |
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| 57 | Controls = copy.copy(G2obj.DefaultControls) |
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| 58 | fl = open(GPXfile,'rb') |
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| 59 | while True: |
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| 60 | try: |
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| 61 | data = cPickleLoad(fl) |
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| 62 | except EOFError: |
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| 63 | break |
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| 64 | datum = data[0] |
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| 65 | if datum[0] == 'Controls': |
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| 66 | Controls.update(datum[1]) |
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| 67 | fl.close() |
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| 68 | return Controls |
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| 69 | |
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| 70 | def GetConstraints(GPXfile): |
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| 71 | '''Read the constraints from the GPX file and interpret them |
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| 72 | |
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| 73 | called in :func:`ReadCheckConstraints`, :func:`GSASIIstrMain.Refine` |
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| 74 | and :func:`GSASIIstrMain.SeqRefine`. |
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| 75 | ''' |
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| 76 | fl = open(GPXfile,'rb') |
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| 77 | while True: |
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| 78 | try: |
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| 79 | data = cPickleLoad(fl) |
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| 80 | except EOFError: |
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| 81 | break |
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| 82 | datum = data[0] |
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| 83 | if datum[0] == 'Constraints': |
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| 84 | constList = [] |
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| 85 | for item in datum[1]: |
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| 86 | if item.startswith('_'): continue |
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| 87 | constList += datum[1][item] |
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| 88 | fl.close() |
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| 89 | constDict,fixedList,ignored = ProcessConstraints(constList) |
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| 90 | if ignored: |
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| 91 | print ('%d Constraints were rejected. Was a constrained phase, histogram or atom deleted?'%ignored) |
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| 92 | return constDict,fixedList |
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| 93 | fl.close() |
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| 94 | raise Exception("No constraints in GPX file") |
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| 95 | |
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| 96 | def ProcessConstraints(constList): |
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| 97 | """Interpret the constraints in the constList input into a dictionary, etc. |
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| 98 | All :class:`GSASIIobj.G2VarObj` objects are mapped to the appropriate |
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| 99 | phase/hist/atoms based on the object internals (random Ids). If this can't be |
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| 100 | done (if a phase has been deleted, etc.), the variable is ignored. |
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| 101 | If the constraint cannot be used due to too many dropped variables, |
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| 102 | it is counted as ignored. |
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| 103 | |
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| 104 | :param list constList: a list of lists where each item in the outer list |
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| 105 | specifies a constraint of some form, as described in the :mod:`GSASIIobj` |
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| 106 | :ref:`Constraint definition <Constraint_definitions_table>`. |
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| 107 | |
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| 108 | :returns: a tuple of (constDict,fixedList,ignored) where: |
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| 109 | |
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| 110 | * constDict (list of dicts) contains the constraint relationships |
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| 111 | * fixedList (list) contains the fixed values for each type |
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| 112 | of constraint. |
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| 113 | * ignored (int) counts the number of invalid constraint items |
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| 114 | (should always be zero!) |
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| 115 | """ |
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| 116 | constDict = [] |
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| 117 | fixedList = [] |
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| 118 | ignored = 0 |
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| 119 | for item in constList: |
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| 120 | if item[-1] == 'h': |
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| 121 | # process a hold |
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| 122 | fixedList.append('0') |
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| 123 | var = str(item[0][1]) |
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| 124 | if '?' not in var: |
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| 125 | constDict.append({var:0.0}) |
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| 126 | else: |
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| 127 | ignored += 1 |
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| 128 | elif item[-1] == 'f': |
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| 129 | # process a new variable |
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| 130 | fixedList.append(None) |
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| 131 | D = {} |
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| 132 | varyFlag = item[-2] |
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| 133 | varname = item[-3] |
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| 134 | for term in item[:-3]: |
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| 135 | var = str(term[1]) |
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| 136 | if '?' not in var: |
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| 137 | D[var] = term[0] |
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| 138 | if len(D) > 1: |
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| 139 | # add extra dict terms for input variable name and vary flag |
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| 140 | if varname is not None: |
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| 141 | if varname.startswith('::'): |
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| 142 | varname = varname[2:].replace(':',';') |
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| 143 | else: |
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| 144 | varname = varname.replace(':',';') |
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| 145 | D['_name'] = '::' + varname |
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| 146 | D['_vary'] = varyFlag == True # force to bool |
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| 147 | constDict.append(D) |
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| 148 | else: |
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| 149 | ignored += 1 |
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| 150 | #constFlag[-1] = ['Vary'] |
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| 151 | elif item[-1] == 'c': |
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| 152 | # process a contraint relationship |
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| 153 | D = {} |
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| 154 | for term in item[:-3]: |
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| 155 | var = str(term[1]) |
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| 156 | if '?' not in var: |
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| 157 | D[var] = term[0] |
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| 158 | if len(D) >= 1: |
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| 159 | fixedList.append(str(item[-3])) |
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| 160 | constDict.append(D) |
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| 161 | else: |
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| 162 | ignored += 1 |
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| 163 | elif item[-1] == 'e': |
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| 164 | # process an equivalence |
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| 165 | firstmult = None |
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| 166 | eqlist = [] |
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| 167 | for term in item[:-3]: |
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| 168 | if term[0] == 0: term[0] = 1.0 |
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| 169 | var = str(term[1]) |
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| 170 | if '?' in var: continue |
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| 171 | if firstmult is None: |
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| 172 | firstmult = term[0] |
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| 173 | firstvar = var |
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| 174 | else: |
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| 175 | eqlist.append([var,firstmult/term[0]]) |
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| 176 | if len(eqlist) > 0: |
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| 177 | G2mv.StoreEquivalence(firstvar,eqlist,False) |
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| 178 | else: |
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| 179 | ignored += 1 |
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| 180 | else: |
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| 181 | ignored += 1 |
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| 182 | return constDict,fixedList,ignored |
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| 183 | |
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| 184 | def ReadCheckConstraints(GPXfile, seqHist=None): |
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| 185 | '''Load constraints and related info and return any error or warning messages |
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| 186 | This is done from the GPX file rather than the tree. |
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| 187 | This is called before a refinement is launched (OnRefine and OnSeqRefine), |
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| 188 | where the tree could be used. |
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| 189 | |
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| 190 | :param dict seqHist: defines a specific histogram to be loaded for a sequential |
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| 191 | refinement, if None (default) all are loaded. |
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| 192 | ''' |
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| 193 | # init constraints |
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| 194 | G2mv.InitVars() |
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| 195 | # get variables |
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| 196 | Histograms,Phases = GetUsedHistogramsAndPhases(GPXfile) |
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| 197 | if not Phases: |
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| 198 | return 'Error: No phases or no histograms in phases!','' |
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| 199 | if not Histograms: |
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| 200 | return 'Error: no diffraction data','' |
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| 201 | constrDict,fixedList = GetConstraints(GPXfile) # load user constraints before internally generated ones |
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| 202 | if seqHist: Histograms = {seqHist:Histograms[seqHist]} # sequential fit: only need one histogram |
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| 203 | rigidbodyDict = GetRigidBodies(GPXfile) |
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| 204 | rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]}) |
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| 205 | rbVary,rbDict = GetRigidBodyModels(rigidbodyDict,Print=False) |
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| 206 | Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = \ |
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| 207 | GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints |
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| 208 | hapVary,hapDict,controlDict = GetHistogramPhaseData(Phases,Histograms,Print=False,resetRefList=True) |
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| 209 | histVary,histDict,controlDict = GetHistogramData(Histograms,Print=False) |
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| 210 | varyList = rbVary+phaseVary+hapVary+histVary |
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| 211 | msg = G2mv.EvaluateMultipliers(constrDict,phaseDict,hapDict,histDict) |
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| 212 | if msg: |
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| 213 | return 'Unable to interpret multiplier(s): '+msg,'' |
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| 214 | errmsg, warnmsg = G2mv.CheckConstraints(varyList,constrDict,fixedList) |
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| 215 | if errmsg: |
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| 216 | # print some diagnostic info on the constraints |
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| 217 | print('Error in constraints:\n'+errmsg+ |
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| 218 | '\nRefinement not possible due to conflict in constraints, see below:\n') |
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| 219 | print (G2mv.VarRemapShow(varyList,True)) |
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| 220 | return errmsg, warnmsg |
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| 221 | |
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| 222 | def makeTwinFrConstr(Phases,Histograms,hapVary): |
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| 223 | TwConstr = [] |
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| 224 | TwFixed = [] |
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| 225 | for Phase in Phases: |
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| 226 | pId = Phases[Phase]['pId'] |
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| 227 | for Histogram in Phases[Phase]['Histograms']: |
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| 228 | try: |
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| 229 | hId = Histograms[Histogram]['hId'] |
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| 230 | phfx = '%d:%d:'%(pId,hId) |
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| 231 | if phfx+'TwinFr:0' in hapVary: |
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| 232 | TwFixed.append('1.0') #constraint value |
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| 233 | nTwin = len(Phases[Phase]['Histograms'][Histogram]['Twins']) |
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| 234 | TwConstr.append({phfx+'TwinFr:'+str(i):'1.0' for i in range(nTwin)}) |
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| 235 | except KeyError: #unused histograms? |
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| 236 | pass |
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| 237 | return TwConstr,TwFixed |
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| 238 | |
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| 239 | def GetRestraints(GPXfile): |
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| 240 | '''Read the restraints from the GPX file. |
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| 241 | Throws an exception if not found in the .GPX file |
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| 242 | ''' |
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| 243 | fl = open(GPXfile,'rb') |
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| 244 | while True: |
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| 245 | try: |
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| 246 | data = cPickleLoad(fl) |
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| 247 | except EOFError: |
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| 248 | break |
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| 249 | datum = data[0] |
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| 250 | if datum[0] == 'Restraints': |
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| 251 | restraintDict = datum[1] |
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| 252 | fl.close() |
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| 253 | return restraintDict |
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| 254 | |
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| 255 | def GetRigidBodies(GPXfile): |
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| 256 | '''Read the rigid body models from the GPX file |
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| 257 | ''' |
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| 258 | fl = open(GPXfile,'rb') |
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| 259 | while True: |
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| 260 | try: |
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| 261 | data = cPickleLoad(fl) |
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| 262 | except EOFError: |
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| 263 | break |
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| 264 | datum = data[0] |
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| 265 | if datum[0] == 'Rigid bodies': |
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| 266 | rigidbodyDict = datum[1] |
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| 267 | fl.close() |
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| 268 | return rigidbodyDict |
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| 269 | |
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| 270 | def GetFprime(controlDict,Histograms): |
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| 271 | 'Needs a doc string' |
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| 272 | FFtables = controlDict['FFtables'] |
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| 273 | if not FFtables: |
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| 274 | return |
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| 275 | histoList = list(Histograms.keys()) |
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| 276 | histoList.sort() |
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| 277 | for histogram in histoList: |
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| 278 | if histogram[:4] in ['PWDR','HKLF']: |
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| 279 | Histogram = Histograms[histogram] |
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| 280 | hId = Histogram['hId'] |
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| 281 | hfx = ':%d:'%(hId) |
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| 282 | if 'X' in controlDict[hfx+'histType']: |
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| 283 | keV = controlDict[hfx+'keV'] |
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| 284 | for El in FFtables: |
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| 285 | Orbs = G2el.GetXsectionCoeff(El.split('+')[0].split('-')[0]) |
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| 286 | FP,FPP,Mu = G2el.FPcalc(Orbs, keV) |
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| 287 | FFtables[El][hfx+'FP'] = FP |
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| 288 | FFtables[El][hfx+'FPP'] = FPP |
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| 289 | |
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| 290 | def PrintFprime(FFtables,pfx,pFile): |
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| 291 | pFile.write('\n Resonant form factors:\n') |
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| 292 | Elstr = ' Element:' |
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| 293 | FPstr = " f' :" |
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| 294 | FPPstr = ' f" :' |
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| 295 | for El in FFtables: |
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| 296 | Elstr += ' %8s'%(El) |
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| 297 | FPstr += ' %8.3f'%(FFtables[El][pfx+'FP']) |
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| 298 | FPPstr += ' %8.3f'%(FFtables[El][pfx+'FPP']) |
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| 299 | pFile.write(Elstr+'\n') |
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| 300 | pFile.write(FPstr+'\n') |
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| 301 | pFile.write(FPPstr+'\n') |
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| 302 | |
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| 303 | def GetPhaseNames(GPXfile): |
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| 304 | ''' Returns a list of phase names found under 'Phases' in GSASII gpx file |
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| 305 | |
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| 306 | :param str GPXfile: full .gpx file name |
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| 307 | :return: list of phase names |
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| 308 | ''' |
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| 309 | fl = open(GPXfile,'rb') |
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| 310 | PhaseNames = [] |
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| 311 | while True: |
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| 312 | try: |
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| 313 | data = cPickleLoad(fl) |
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| 314 | except EOFError: |
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| 315 | break |
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| 316 | datum = data[0] |
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| 317 | if 'Phases' == datum[0]: |
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| 318 | for datus in data[1:]: |
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| 319 | PhaseNames.append(datus[0]) |
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| 320 | fl.close() |
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| 321 | return PhaseNames |
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| 322 | |
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| 323 | def GetAllPhaseData(GPXfile,PhaseName): |
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| 324 | ''' Returns the entire dictionary for PhaseName from GSASII gpx file |
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| 325 | |
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| 326 | :param str GPXfile: full .gpx file name |
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| 327 | :param str PhaseName: phase name |
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| 328 | :return: phase dictionary |
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| 329 | ''' |
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| 330 | fl = open(GPXfile,'rb') |
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| 331 | while True: |
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| 332 | try: |
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| 333 | data = cPickleLoad(fl) |
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| 334 | except EOFError: |
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| 335 | break |
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| 336 | datum = data[0] |
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| 337 | if 'Phases' == datum[0]: |
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| 338 | for datus in data[1:]: |
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| 339 | if datus[0] == PhaseName: |
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| 340 | break |
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| 341 | fl.close() |
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| 342 | return datus[1] |
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| 343 | |
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| 344 | def GetHistograms(GPXfile,hNames): |
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| 345 | """ Returns a dictionary of histograms found in GSASII gpx file |
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| 346 | |
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| 347 | :param str GPXfile: full .gpx file name |
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| 348 | :param str hNames: list of histogram names |
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| 349 | :return: dictionary of histograms (types = PWDR & HKLF) |
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| 350 | |
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| 351 | """ |
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| 352 | fl = open(GPXfile,'rb') |
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| 353 | Histograms = {} |
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| 354 | while True: |
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| 355 | try: |
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| 356 | data = cPickleLoad(fl) |
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| 357 | except EOFError: |
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| 358 | break |
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| 359 | datum = data[0] |
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| 360 | hist = datum[0] |
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| 361 | if hist in hNames: |
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| 362 | if 'PWDR' in hist[:4]: |
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| 363 | PWDRdata = {} |
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| 364 | PWDRdata.update(datum[1][0]) #weight factor |
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| 365 | PWDRdata['Data'] = ma.array(ma.getdata(datum[1][1])) #masked powder data arrays/clear previous masks |
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| 366 | PWDRdata[data[2][0]] = data[2][1] #Limits & excluded regions (if any) |
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| 367 | PWDRdata[data[3][0]] = data[3][1] #Background |
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| 368 | PWDRdata[data[4][0]] = data[4][1] #Instrument parameters |
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| 369 | PWDRdata[data[5][0]] = data[5][1] #Sample parameters |
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| 370 | try: |
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| 371 | PWDRdata[data[9][0]] = data[9][1] #Reflection lists might be missing |
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| 372 | except IndexError: |
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| 373 | PWDRdata['Reflection Lists'] = {} |
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| 374 | PWDRdata['Residuals'] = {} |
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| 375 | |
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| 376 | Histograms[hist] = PWDRdata |
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| 377 | elif 'HKLF' in hist[:4]: |
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| 378 | HKLFdata = {} |
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| 379 | HKLFdata.update(datum[1][0]) #weight factor |
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| 380 | #patch |
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| 381 | if 'list' in str(type(datum[1][1])): |
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| 382 | #if isinstance(datum[1][1],list): |
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| 383 | RefData = {'RefList':[],'FF':{}} |
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| 384 | for ref in datum[1][1]: |
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| 385 | RefData['RefList'].append(ref[:11]+[ref[13],]) |
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| 386 | RefData['RefList'] = np.array(RefData['RefList']) |
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| 387 | datum[1][1] = RefData |
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| 388 | #end patch |
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| 389 | datum[1][1]['FF'] = {} |
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| 390 | HKLFdata['Data'] = datum[1][1] |
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| 391 | HKLFdata[data[1][0]] = data[1][1] #Instrument parameters |
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| 392 | HKLFdata['Reflection Lists'] = None |
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| 393 | HKLFdata['Residuals'] = {} |
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| 394 | Histograms[hist] = HKLFdata |
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| 395 | fl.close() |
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| 396 | return Histograms |
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| 397 | |
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| 398 | def GetHistogramNames(GPXfile,hType): |
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| 399 | """ Returns a list of histogram names found in GSASII gpx file |
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| 400 | |
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| 401 | :param str GPXfile: full .gpx file name |
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| 402 | :param str hType: list of histogram types |
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| 403 | :return: list of histogram names (types = PWDR & HKLF) |
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| 404 | |
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| 405 | """ |
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| 406 | fl = open(GPXfile,'rb') |
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| 407 | HistogramNames = [] |
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| 408 | while True: |
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| 409 | try: |
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| 410 | data = cPickleLoad(fl) |
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| 411 | except EOFError: |
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| 412 | break |
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| 413 | datum = data[0] |
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| 414 | if datum[0][:4] in hType: |
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| 415 | HistogramNames.append(datum[0]) |
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| 416 | fl.close() |
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| 417 | return HistogramNames |
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| 418 | |
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| 419 | def GetUsedHistogramsAndPhases(GPXfile): |
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| 420 | ''' Returns all histograms that are found in any phase |
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| 421 | and any phase that uses a histogram. This also |
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| 422 | assigns numbers to used phases and histograms by the |
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| 423 | order they appear in the file. |
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| 424 | |
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| 425 | :param str GPXfile: full .gpx file name |
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| 426 | :returns: (Histograms,Phases) |
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| 427 | |
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| 428 | * Histograms = dictionary of histograms as {name:data,...} |
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| 429 | * Phases = dictionary of phases that use histograms |
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| 430 | |
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| 431 | ''' |
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| 432 | phaseNames = GetPhaseNames(GPXfile) |
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| 433 | histoList = GetHistogramNames(GPXfile,['PWDR','HKLF']) |
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| 434 | allHistograms = GetHistograms(GPXfile,histoList) |
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| 435 | phaseData = {} |
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| 436 | for name in phaseNames: |
|---|
| 437 | phaseData[name] = GetAllPhaseData(GPXfile,name) |
|---|
| 438 | Histograms = {} |
|---|
| 439 | Phases = {} |
|---|
| 440 | for phase in phaseData: |
|---|
| 441 | Phase = phaseData[phase] |
|---|
| 442 | if Phase['General']['Type'] == 'faulted': continue #don't use faulted phases! |
|---|
| 443 | if Phase['Histograms']: |
|---|
| 444 | for hist in Phase['Histograms']: |
|---|
| 445 | if 'Use' not in Phase['Histograms'][hist]: #patch |
|---|
| 446 | Phase['Histograms'][hist]['Use'] = True |
|---|
| 447 | if Phase['Histograms'][hist]['Use'] and phase not in Phases: |
|---|
| 448 | pId = phaseNames.index(phase) |
|---|
| 449 | Phase['pId'] = pId |
|---|
| 450 | Phases[phase] = Phase |
|---|
| 451 | if hist not in Histograms and Phase['Histograms'][hist]['Use']: |
|---|
| 452 | try: |
|---|
| 453 | Histograms[hist] = allHistograms[hist] |
|---|
| 454 | hId = histoList.index(hist) |
|---|
| 455 | Histograms[hist]['hId'] = hId |
|---|
| 456 | except KeyError: # would happen if a referenced histogram were |
|---|
| 457 | # renamed or deleted |
|---|
| 458 | print('For phase "'+phase+ |
|---|
| 459 | '" unresolved reference to histogram "'+hist+'"') |
|---|
| 460 | G2obj.IndexAllIds(Histograms=Histograms,Phases=Phases) |
|---|
| 461 | return Histograms,Phases |
|---|
| 462 | |
|---|
| 463 | def getBackupName(GPXfile,makeBack): |
|---|
| 464 | ''' |
|---|
| 465 | Get the name for the backup .gpx file name |
|---|
| 466 | |
|---|
| 467 | :param str GPXfile: full .gpx file name |
|---|
| 468 | :param bool makeBack: if True the name of a new file is returned, if |
|---|
| 469 | False the name of the last file that exists is returned |
|---|
| 470 | :returns: the name of a backup file |
|---|
| 471 | |
|---|
| 472 | ''' |
|---|
| 473 | GPXpath,GPXname = ospath.split(GPXfile) |
|---|
| 474 | if GPXpath == '': GPXpath = '.' |
|---|
| 475 | Name = ospath.splitext(GPXname)[0] |
|---|
| 476 | files = os.listdir(GPXpath) |
|---|
| 477 | last = 0 |
|---|
| 478 | for name in files: |
|---|
| 479 | name = name.split('.') |
|---|
| 480 | if len(name) == 3 and name[0] == Name and 'bak' in name[1]: |
|---|
| 481 | if makeBack: |
|---|
| 482 | last = max(last,int(name[1].strip('bak'))+1) |
|---|
| 483 | else: |
|---|
| 484 | last = max(last,int(name[1].strip('bak'))) |
|---|
| 485 | GPXback = ospath.join(GPXpath,ospath.splitext(GPXname)[0]+'.bak'+str(last)+'.gpx') |
|---|
| 486 | return GPXback |
|---|
| 487 | |
|---|
| 488 | def GPXBackup(GPXfile,makeBack=True): |
|---|
| 489 | ''' |
|---|
| 490 | makes a backup of the current .gpx file (?) |
|---|
| 491 | |
|---|
| 492 | :param str GPXfile: full .gpx file name |
|---|
| 493 | :param bool makeBack: if True (default), the backup is written to |
|---|
| 494 | a new file; if False, the last backup is overwritten |
|---|
| 495 | :returns: the name of the backup file that was written |
|---|
| 496 | ''' |
|---|
| 497 | import distutils.file_util as dfu |
|---|
| 498 | GPXback = getBackupName(GPXfile,makeBack) |
|---|
| 499 | tries = 0 |
|---|
| 500 | while True: |
|---|
| 501 | try: |
|---|
| 502 | dfu.copy_file(GPXfile,GPXback) |
|---|
| 503 | break |
|---|
| 504 | except: |
|---|
| 505 | tries += 1 |
|---|
| 506 | if tries > 10: |
|---|
| 507 | return GPXfile #failed! |
|---|
| 508 | time.sleep(1) #just wait a second! |
|---|
| 509 | return GPXback |
|---|
| 510 | |
|---|
| 511 | def SetUsedHistogramsAndPhases(GPXfile,Histograms,Phases,RigidBodies,CovData,makeBack=True): |
|---|
| 512 | ''' Updates gpxfile from all histograms that are found in any phase |
|---|
| 513 | and any phase that used a histogram. Also updates rigid body definitions. |
|---|
| 514 | |
|---|
| 515 | |
|---|
| 516 | :param str GPXfile: full .gpx file name |
|---|
| 517 | :param dict Histograms: dictionary of histograms as {name:data,...} |
|---|
| 518 | :param dict Phases: dictionary of phases that use histograms |
|---|
| 519 | :param dict RigidBodies: dictionary of rigid bodies |
|---|
| 520 | :param dict CovData: dictionary of refined variables, varyList, & covariance matrix |
|---|
| 521 | :param bool makeBack: True if new backup of .gpx file is to be made; else use the last one made |
|---|
| 522 | |
|---|
| 523 | ''' |
|---|
| 524 | |
|---|
| 525 | import distutils.file_util as dfu |
|---|
| 526 | GPXback = GPXBackup(GPXfile,makeBack) |
|---|
| 527 | print ('Read from file:'+GPXback) |
|---|
| 528 | print ('Save to file :'+GPXfile) |
|---|
| 529 | infile = open(GPXback,'rb') |
|---|
| 530 | outfile = open(GPXfile,'wb') |
|---|
| 531 | while True: |
|---|
| 532 | try: |
|---|
| 533 | data = cPickleLoad(infile) |
|---|
| 534 | except EOFError: |
|---|
| 535 | break |
|---|
| 536 | datum = data[0] |
|---|
| 537 | # print 'read: ',datum[0] |
|---|
| 538 | if datum[0] == 'Phases': |
|---|
| 539 | for iphase in range(len(data)): |
|---|
| 540 | if data[iphase][0] in Phases: |
|---|
| 541 | phaseName = data[iphase][0] |
|---|
| 542 | data[iphase][1].update(Phases[phaseName]) |
|---|
| 543 | elif datum[0] == 'Covariance': |
|---|
| 544 | data[0][1] = CovData |
|---|
| 545 | elif datum[0] == 'Rigid bodies': |
|---|
| 546 | data[0][1] = RigidBodies |
|---|
| 547 | try: |
|---|
| 548 | histogram = Histograms[datum[0]] |
|---|
| 549 | # print 'found ',datum[0] |
|---|
| 550 | data[0][1][1] = histogram['Data'] |
|---|
| 551 | data[0][1][0].update(histogram['Residuals']) |
|---|
| 552 | for datus in data[1:]: |
|---|
| 553 | # print ' read: ',datus[0] |
|---|
| 554 | if datus[0] in ['Background','Instrument Parameters','Sample Parameters','Reflection Lists']: |
|---|
| 555 | datus[1] = histogram[datus[0]] |
|---|
| 556 | except KeyError: |
|---|
| 557 | pass |
|---|
| 558 | try: |
|---|
| 559 | cPickle.dump(data,outfile,1) |
|---|
| 560 | except AttributeError: |
|---|
| 561 | print ('ERROR - bad data in least squares result') |
|---|
| 562 | infile.close() |
|---|
| 563 | outfile.close() |
|---|
| 564 | dfu.copy_file(GPXback,GPXfile) |
|---|
| 565 | print ('GPX file save failed - old version retained') |
|---|
| 566 | return |
|---|
| 567 | |
|---|
| 568 | print ('GPX file save successful') |
|---|
| 569 | |
|---|
| 570 | def GetSeqResult(GPXfile): |
|---|
| 571 | ''' |
|---|
| 572 | Needs doc string |
|---|
| 573 | |
|---|
| 574 | :param str GPXfile: full .gpx file name |
|---|
| 575 | ''' |
|---|
| 576 | fl = open(GPXfile,'rb') |
|---|
| 577 | SeqResult = {} |
|---|
| 578 | while True: |
|---|
| 579 | try: |
|---|
| 580 | data = cPickleLoad(fl) |
|---|
| 581 | except EOFError: |
|---|
| 582 | break |
|---|
| 583 | datum = data[0] |
|---|
| 584 | if datum[0] == 'Sequential results': |
|---|
| 585 | SeqResult = datum[1] |
|---|
| 586 | fl.close() |
|---|
| 587 | return SeqResult |
|---|
| 588 | |
|---|
| 589 | def SetSeqResult(GPXfile,Histograms,SeqResult): |
|---|
| 590 | ''' |
|---|
| 591 | Needs doc string |
|---|
| 592 | |
|---|
| 593 | :param str GPXfile: full .gpx file name |
|---|
| 594 | ''' |
|---|
| 595 | GPXback = GPXBackup(GPXfile) |
|---|
| 596 | print ('Read from file:'+GPXback) |
|---|
| 597 | print ('Save to file :'+GPXfile) |
|---|
| 598 | infile = open(GPXback,'rb') |
|---|
| 599 | outfile = open(GPXfile,'wb') |
|---|
| 600 | while True: |
|---|
| 601 | try: |
|---|
| 602 | data = cPickleLoad(infile) |
|---|
| 603 | except EOFError: |
|---|
| 604 | break |
|---|
| 605 | datum = data[0] |
|---|
| 606 | if datum[0] == 'Sequential results': |
|---|
| 607 | data[0][1] = SeqResult |
|---|
| 608 | # reset the Copy Next flag, since it should not be needed twice in a row |
|---|
| 609 | if datum[0] == 'Controls': |
|---|
| 610 | data[0][1]['Copy2Next'] = False |
|---|
| 611 | try: |
|---|
| 612 | histogram = Histograms[datum[0]] |
|---|
| 613 | data[0][1][1] = list(histogram['Data']) |
|---|
| 614 | for datus in data[1:]: |
|---|
| 615 | if datus[0] in ['Background','Instrument Parameters','Sample Parameters','Reflection Lists']: |
|---|
| 616 | datus[1] = histogram[datus[0]] |
|---|
| 617 | except KeyError: |
|---|
| 618 | pass |
|---|
| 619 | |
|---|
| 620 | cPickle.dump(data,outfile,1) |
|---|
| 621 | infile.close() |
|---|
| 622 | outfile.close() |
|---|
| 623 | print ('GPX file save successful') |
|---|
| 624 | |
|---|
| 625 | def ShowBanner(pFile=None): |
|---|
| 626 | 'Print authorship, copyright and citation notice' |
|---|
| 627 | pFile.write(80*'*'+'\n') |
|---|
| 628 | pFile.write(' General Structure Analysis System-II Crystal Structure Refinement\n') |
|---|
| 629 | pFile.write(' by Robert B. Von Dreele & Brian H. Toby\n') |
|---|
| 630 | pFile.write(' Argonne National Laboratory(C), 2010\n') |
|---|
| 631 | pFile.write(' This product includes software developed by the UChicago Argonne, LLC,\n') |
|---|
| 632 | pFile.write(' as Operator of Argonne National Laboratory.\n') |
|---|
| 633 | pFile.write(' Please cite:\n') |
|---|
| 634 | pFile.write(' B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013)\n') |
|---|
| 635 | |
|---|
| 636 | pFile.write(80*'*'+'\n') |
|---|
| 637 | |
|---|
| 638 | def ShowControls(Controls,pFile=None,SeqRef=False): |
|---|
| 639 | 'Print controls information' |
|---|
| 640 | pFile.write(' Least squares controls:\n') |
|---|
| 641 | pFile.write(' Refinement type: %s\n'%Controls['deriv type']) |
|---|
| 642 | if 'Hessian' in Controls['deriv type']: |
|---|
| 643 | pFile.write(' Maximum number of cycles: %d\n'%Controls['max cyc']) |
|---|
| 644 | else: |
|---|
| 645 | pFile.write(' Minimum delta-M/M for convergence: %.2g\n'%(Controls['min dM/M'])) |
|---|
| 646 | pFile.write(' Regularize hydrogens (if any): %s\n'%Controls.get('HatomFix',False)) |
|---|
| 647 | pFile.write(' Initial shift factor: %.3f\n'%(Controls['shift factor'])) |
|---|
| 648 | if SeqRef: |
|---|
| 649 | pFile.write(' Sequential refinement controls:\n') |
|---|
| 650 | pFile.write(' Copy of histogram results to next: %s\n'%(Controls['Copy2Next'])) |
|---|
| 651 | pFile.write(' Process histograms in reverse order: %s\n'%(Controls['Reverse Seq'])) |
|---|
| 652 | |
|---|
| 653 | def GetPawleyConstr(SGLaue,PawleyRef,im,pawleyVary): |
|---|
| 654 | 'needs a doc string' |
|---|
| 655 | # if SGLaue in ['-1','2/m','mmm']: |
|---|
| 656 | # return #no Pawley symmetry required constraints |
|---|
| 657 | eqvDict = {} |
|---|
| 658 | for i,varyI in enumerate(pawleyVary): |
|---|
| 659 | eqvDict[varyI] = [] |
|---|
| 660 | refI = int(varyI.split(':')[-1]) |
|---|
| 661 | ih,ik,il = PawleyRef[refI][:3] |
|---|
| 662 | dspI = PawleyRef[refI][4+im] |
|---|
| 663 | for varyJ in pawleyVary[i+1:]: |
|---|
| 664 | refJ = int(varyJ.split(':')[-1]) |
|---|
| 665 | jh,jk,jl = PawleyRef[refJ][:3] |
|---|
| 666 | dspJ = PawleyRef[refJ][4+im] |
|---|
| 667 | if SGLaue in ['4/m','4/mmm']: |
|---|
| 668 | isum = ih**2+ik**2 |
|---|
| 669 | jsum = jh**2+jk**2 |
|---|
| 670 | if abs(il) == abs(jl) and isum == jsum: |
|---|
| 671 | eqvDict[varyI].append(varyJ) |
|---|
| 672 | elif SGLaue in ['3R','3mR']: |
|---|
| 673 | isum = ih**2+ik**2+il**2 |
|---|
| 674 | jsum = jh**2+jk**2+jl**2 |
|---|
| 675 | isum2 = ih*ik+ih*il+ik*il |
|---|
| 676 | jsum2 = jh*jk+jh*jl+jk*jl |
|---|
| 677 | if isum == jsum and isum2 == jsum2: |
|---|
| 678 | eqvDict[varyI].append(varyJ) |
|---|
| 679 | elif SGLaue in ['3','3m1','31m','6/m','6/mmm']: |
|---|
| 680 | isum = ih**2+ik**2+ih*ik |
|---|
| 681 | jsum = jh**2+jk**2+jh*jk |
|---|
| 682 | if abs(il) == abs(jl) and isum == jsum: |
|---|
| 683 | eqvDict[varyI].append(varyJ) |
|---|
| 684 | elif SGLaue in ['m3','m3m']: |
|---|
| 685 | isum = ih**2+ik**2+il**2 |
|---|
| 686 | jsum = jh**2+jk**2+jl**2 |
|---|
| 687 | if isum == jsum: |
|---|
| 688 | eqvDict[varyI].append(varyJ) |
|---|
| 689 | elif abs(dspI-dspJ)/dspI < 1.e-4: |
|---|
| 690 | eqvDict[varyI].append(varyJ) |
|---|
| 691 | for item in pawleyVary: |
|---|
| 692 | if eqvDict[item]: |
|---|
| 693 | for item2 in pawleyVary: |
|---|
| 694 | if item2 in eqvDict[item]: |
|---|
| 695 | eqvDict[item2] = [] |
|---|
| 696 | G2mv.StoreEquivalence(item,eqvDict[item]) |
|---|
| 697 | |
|---|
| 698 | def cellVary(pfx,SGData): |
|---|
| 699 | '''Creates equivalences for a phase based on the Laue class. |
|---|
| 700 | Returns a list of A tensor terms that are non-zero. |
|---|
| 701 | ''' |
|---|
| 702 | if SGData['SGLaue'] in ['-1',]: |
|---|
| 703 | return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3',pfx+'A4',pfx+'A5'] |
|---|
| 704 | elif SGData['SGLaue'] in ['2/m',]: |
|---|
| 705 | if SGData['SGUniq'] == 'a': |
|---|
| 706 | return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A5'] |
|---|
| 707 | elif SGData['SGUniq'] == 'b': |
|---|
| 708 | return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A4'] |
|---|
| 709 | else: |
|---|
| 710 | return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3'] |
|---|
| 711 | elif SGData['SGLaue'] in ['mmm',]: |
|---|
| 712 | return [pfx+'A0',pfx+'A1',pfx+'A2'] |
|---|
| 713 | elif SGData['SGLaue'] in ['4/m','4/mmm']: |
|---|
| 714 | G2mv.StoreEquivalence(pfx+'A0',(pfx+'A1',)) |
|---|
| 715 | return [pfx+'A0',pfx+'A1',pfx+'A2'] |
|---|
| 716 | elif SGData['SGLaue'] in ['6/m','6/mmm','3m1', '31m', '3']: |
|---|
| 717 | G2mv.StoreEquivalence(pfx+'A0',(pfx+'A1',pfx+'A3',)) |
|---|
| 718 | return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3'] |
|---|
| 719 | elif SGData['SGLaue'] in ['3R', '3mR']: |
|---|
| 720 | G2mv.StoreEquivalence(pfx+'A0',(pfx+'A1',pfx+'A2',)) |
|---|
| 721 | G2mv.StoreEquivalence(pfx+'A3',(pfx+'A4',pfx+'A5',)) |
|---|
| 722 | return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3',pfx+'A4',pfx+'A5'] |
|---|
| 723 | elif SGData['SGLaue'] in ['m3m','m3']: |
|---|
| 724 | G2mv.StoreEquivalence(pfx+'A0',(pfx+'A1',pfx+'A2',)) |
|---|
| 725 | return [pfx+'A0',pfx+'A1',pfx+'A2'] |
|---|
| 726 | |
|---|
| 727 | def modVary(pfx,SSGData): |
|---|
| 728 | vary = [] |
|---|
| 729 | for i,item in enumerate(SSGData['modSymb']): |
|---|
| 730 | if item in ['a','b','g']: |
|---|
| 731 | vary.append(pfx+'mV%d'%(i)) |
|---|
| 732 | return vary |
|---|
| 733 | |
|---|
| 734 | ################################################################################ |
|---|
| 735 | ##### Rigid Body Models and not General.get('doPawley') |
|---|
| 736 | ################################################################################ |
|---|
| 737 | |
|---|
| 738 | def GetRigidBodyModels(rigidbodyDict,Print=True,pFile=None): |
|---|
| 739 | 'needs a doc string' |
|---|
| 740 | |
|---|
| 741 | def PrintResRBModel(RBModel): |
|---|
| 742 | atNames = RBModel['atNames'] |
|---|
| 743 | rbRef = RBModel['rbRef'] |
|---|
| 744 | rbSeq = RBModel['rbSeq'] |
|---|
| 745 | pFile.write('Residue RB name: %s no.atoms: %d, No. times used: %d\n'% |
|---|
| 746 | (RBModel['RBname'],len(RBModel['rbTypes']),RBModel['useCount'])) |
|---|
| 747 | pFile.write(' At name x y z\n') |
|---|
| 748 | for name,xyz in zip(atNames,RBModel['rbXYZ']): |
|---|
| 749 | pFile.write(' %8s %10.4f %10.4f %10.4f\n'%(name,xyz[0],xyz[1],xyz[2])) |
|---|
| 750 | pFile.write('Orientation defined by: %s -> %s & %s -> %s\n'% |
|---|
| 751 | (atNames[rbRef[0]],atNames[rbRef[1]],atNames[rbRef[0]],atNames[rbRef[2]])) |
|---|
| 752 | if rbSeq: |
|---|
| 753 | for i,rbseq in enumerate(rbSeq): |
|---|
| 754 | # nameLst = [atNames[i] for i in rbseq[3]] |
|---|
| 755 | pFile.write('Torsion sequence %d Bond: %s - %s riding: %s\n'% |
|---|
| 756 | (i,atNames[rbseq[0]],atNames[rbseq[1]],str([atNames[i] for i in rbseq[3]]))) |
|---|
| 757 | |
|---|
| 758 | def PrintVecRBModel(RBModel): |
|---|
| 759 | rbRef = RBModel['rbRef'] |
|---|
| 760 | atTypes = RBModel['rbTypes'] |
|---|
| 761 | pFile.write('Vector RB name: %s no.atoms: %d No. times used: %d\n'% |
|---|
| 762 | (RBModel['RBname'],len(RBModel['rbTypes']),RBModel['useCount'])) |
|---|
| 763 | for i in range(len(RBModel['VectMag'])): |
|---|
| 764 | pFile.write('Vector no.: %d Magnitude: %8.4f Refine? %s\n'%(i,RBModel['VectMag'][i],RBModel['VectRef'][i])) |
|---|
| 765 | pFile.write(' No. Type vx vy vz\n') |
|---|
| 766 | for j,[name,xyz] in enumerate(zip(atTypes,RBModel['rbVect'][i])): |
|---|
| 767 | pFile.write(' %d %2s %10.4f %10.4f %10.4f\n'%(j,name,xyz[0],xyz[1],xyz[2])) |
|---|
| 768 | pFile.write(' No. Type x y z\n') |
|---|
| 769 | for i,[name,xyz] in enumerate(zip(atTypes,RBModel['rbXYZ'])): |
|---|
| 770 | pFile.write(' %d %2s %10.4f %10.4f %10.4f\n'%(i,name,xyz[0],xyz[1],xyz[2])) |
|---|
| 771 | pFile.write('Orientation defined by: atom %s -> atom %s & atom %s -> atom %s\n'% |
|---|
| 772 | (rbRef[0],rbRef[1],rbRef[0],rbRef[2])) |
|---|
| 773 | rbVary = [] |
|---|
| 774 | rbDict = {} |
|---|
| 775 | rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]}) |
|---|
| 776 | if len(rbIds['Vector']): |
|---|
| 777 | for irb,item in enumerate(rbIds['Vector']): |
|---|
| 778 | if rigidbodyDict['Vector'][item]['useCount']: |
|---|
| 779 | RBmags = rigidbodyDict['Vector'][item]['VectMag'] |
|---|
| 780 | RBrefs = rigidbodyDict['Vector'][item]['VectRef'] |
|---|
| 781 | for i,[mag,ref] in enumerate(zip(RBmags,RBrefs)): |
|---|
| 782 | pid = '::RBV;'+str(i)+':'+str(irb) |
|---|
| 783 | rbDict[pid] = mag |
|---|
| 784 | if ref: |
|---|
| 785 | rbVary.append(pid) |
|---|
| 786 | if Print: |
|---|
| 787 | pFile.write('\nVector rigid body model:\n') |
|---|
| 788 | PrintVecRBModel(rigidbodyDict['Vector'][item]) |
|---|
| 789 | if len(rbIds['Residue']): |
|---|
| 790 | for item in rbIds['Residue']: |
|---|
| 791 | if rigidbodyDict['Residue'][item]['useCount']: |
|---|
| 792 | if Print: |
|---|
| 793 | pFile.write('\nResidue rigid body model:\n') |
|---|
| 794 | PrintResRBModel(rigidbodyDict['Residue'][item]) |
|---|
| 795 | return rbVary,rbDict |
|---|
| 796 | |
|---|
| 797 | def SetRigidBodyModels(parmDict,sigDict,rigidbodyDict,pFile=None): |
|---|
| 798 | 'needs a doc string' |
|---|
| 799 | |
|---|
| 800 | def PrintRBVectandSig(VectRB,VectSig): |
|---|
| 801 | pFile.write('\n Rigid body vector magnitudes for %s:\n'%VectRB['RBname']) |
|---|
| 802 | namstr = ' names :' |
|---|
| 803 | valstr = ' values:' |
|---|
| 804 | sigstr = ' esds :' |
|---|
| 805 | for i,[val,sig] in enumerate(zip(VectRB['VectMag'],VectSig)): |
|---|
| 806 | namstr += '%12s'%('Vect '+str(i)) |
|---|
| 807 | valstr += '%12.4f'%(val) |
|---|
| 808 | if sig: |
|---|
| 809 | sigstr += '%12.4f'%(sig) |
|---|
| 810 | else: |
|---|
| 811 | sigstr += 12*' ' |
|---|
| 812 | pFile.write(namstr+'\n') |
|---|
| 813 | pFile.write(valstr+'\n') |
|---|
| 814 | pFile.write(sigstr+'\n') |
|---|
| 815 | |
|---|
| 816 | RBIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]}) #these are lists of rbIds |
|---|
| 817 | if not RBIds['Vector']: |
|---|
| 818 | return |
|---|
| 819 | for irb,item in enumerate(RBIds['Vector']): |
|---|
| 820 | if rigidbodyDict['Vector'][item]['useCount']: |
|---|
| 821 | VectSig = [] |
|---|
| 822 | RBmags = rigidbodyDict['Vector'][item]['VectMag'] |
|---|
| 823 | for i,mag in enumerate(RBmags): |
|---|
| 824 | name = '::RBV;'+str(i)+':'+str(irb) |
|---|
| 825 | if name in sigDict: |
|---|
| 826 | VectSig.append(sigDict[name]) |
|---|
| 827 | PrintRBVectandSig(rigidbodyDict['Vector'][item],VectSig) |
|---|
| 828 | |
|---|
| 829 | ################################################################################ |
|---|
| 830 | ##### Phase data |
|---|
| 831 | ################################################################################ |
|---|
| 832 | |
|---|
| 833 | def GetPhaseData(PhaseData,RestraintDict={},rbIds={},Print=True,pFile=None,seqRef=False): |
|---|
| 834 | 'needs a doc string' |
|---|
| 835 | |
|---|
| 836 | def PrintFFtable(FFtable): |
|---|
| 837 | pFile.write('\n X-ray scattering factors:\n') |
|---|
| 838 | pFile.write(' Symbol fa fb fc\n') |
|---|
| 839 | pFile.write(99*'-'+'\n') |
|---|
| 840 | for Ename in FFtable: |
|---|
| 841 | ffdata = FFtable[Ename] |
|---|
| 842 | fa = ffdata['fa'] |
|---|
| 843 | fb = ffdata['fb'] |
|---|
| 844 | pFile.write(' %8s %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f\n'% |
|---|
| 845 | (Ename.ljust(8),fa[0],fa[1],fa[2],fa[3],fb[0],fb[1],fb[2],fb[3],ffdata['fc'])) |
|---|
| 846 | |
|---|
| 847 | def PrintMFtable(MFtable): |
|---|
| 848 | pFile.write('\n <j0> Magnetic scattering factors:\n') |
|---|
| 849 | pFile.write(' Symbol mfa mfb mfc\n') |
|---|
| 850 | pFile.write(99*'-'+'\n') |
|---|
| 851 | for Ename in MFtable: |
|---|
| 852 | mfdata = MFtable[Ename] |
|---|
| 853 | fa = mfdata['mfa'] |
|---|
| 854 | fb = mfdata['mfb'] |
|---|
| 855 | pFile.write(' %8s %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f\n'% |
|---|
| 856 | (Ename.ljust(8),fa[0],fa[1],fa[2],fa[3],fb[0],fb[1],fb[2],fb[3],mfdata['mfc'])) |
|---|
| 857 | pFile.write('\n <j2> Magnetic scattering factors:\n') |
|---|
| 858 | pFile.write(' Symbol nfa nfb nfc\n') |
|---|
| 859 | pFile.write(99*'-'+'\n') |
|---|
| 860 | for Ename in MFtable: |
|---|
| 861 | mfdata = MFtable[Ename] |
|---|
| 862 | fa = mfdata['nfa'] |
|---|
| 863 | fb = mfdata['nfb'] |
|---|
| 864 | pFile.write(' %8s %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f\n'% |
|---|
| 865 | (Ename.ljust(8),fa[0],fa[1],fa[2],fa[3],fb[0],fb[1],fb[2],fb[3],mfdata['nfc'])) |
|---|
| 866 | |
|---|
| 867 | def PrintBLtable(BLtable): |
|---|
| 868 | pFile.write('\n Neutron scattering factors:\n') |
|---|
| 869 | pFile.write(' Symbol isotope mass b resonant terms\n') |
|---|
| 870 | pFile.write(99*'-'+'\n') |
|---|
| 871 | for Ename in BLtable: |
|---|
| 872 | bldata = BLtable[Ename] |
|---|
| 873 | isotope = bldata[0] |
|---|
| 874 | mass = bldata[1]['Mass'] |
|---|
| 875 | if 'BW-LS' in bldata[1]: |
|---|
| 876 | bres = bldata[1]['BW-LS'] |
|---|
| 877 | blen = 0 |
|---|
| 878 | else: |
|---|
| 879 | blen = bldata[1]['SL'][0] |
|---|
| 880 | bres = [] |
|---|
| 881 | line = ' %8s%11s %10.3f %8.3f'%(Ename.ljust(8),isotope.center(11),mass,blen) |
|---|
| 882 | for item in bres: |
|---|
| 883 | line += '%10.5g'%(item) |
|---|
| 884 | pFile.write(line+'\n') |
|---|
| 885 | |
|---|
| 886 | def PrintRBObjects(resRBData,vecRBData): |
|---|
| 887 | |
|---|
| 888 | def PrintRBThermals(): |
|---|
| 889 | tlstr = ['11','22','33','12','13','23'] |
|---|
| 890 | sstr = ['12','13','21','23','31','32','AA','BB'] |
|---|
| 891 | TLS = RB['ThermalMotion'][1] |
|---|
| 892 | TLSvar = RB['ThermalMotion'][2] |
|---|
| 893 | if 'T' in RB['ThermalMotion'][0]: |
|---|
| 894 | pFile.write('TLS data\n') |
|---|
| 895 | text = '' |
|---|
| 896 | for i in range(6): |
|---|
| 897 | text += 'T'+tlstr[i]+' %8.4f %s '%(TLS[i],str(TLSvar[i])[0]) |
|---|
| 898 | pFile.write(text+'\n') |
|---|
| 899 | if 'L' in RB['ThermalMotion'][0]: |
|---|
| 900 | text = '' |
|---|
| 901 | for i in range(6,12): |
|---|
| 902 | text += 'L'+tlstr[i-6]+' %8.2f %s '%(TLS[i],str(TLSvar[i])[0]) |
|---|
| 903 | pFile.write(text+'\n') |
|---|
| 904 | if 'S' in RB['ThermalMotion'][0]: |
|---|
| 905 | text = '' |
|---|
| 906 | for i in range(12,20): |
|---|
| 907 | text += 'S'+sstr[i-12]+' %8.3f %s '%(TLS[i],str(TLSvar[i])[0]) |
|---|
| 908 | pFile.write(text+'\n') |
|---|
| 909 | if 'U' in RB['ThermalMotion'][0]: |
|---|
| 910 | pFile.write('Uiso data\n') |
|---|
| 911 | text = 'Uiso'+' %10.3f %s'%(TLS[0],str(TLSvar[0])[0]) |
|---|
| 912 | pFile.write(text+'\n') |
|---|
| 913 | |
|---|
| 914 | if len(resRBData): |
|---|
| 915 | for RB in resRBData: |
|---|
| 916 | Oxyz = RB['Orig'][0] |
|---|
| 917 | Qrijk = RB['Orient'][0] |
|---|
| 918 | Angle = 2.0*acosd(Qrijk[0]) |
|---|
| 919 | pFile.write('\nRBObject %s at %10.4f %10.4f %10.4f Refine? %s\n'% |
|---|
| 920 | (RB['RBname'],Oxyz[0],Oxyz[1],Oxyz[2],RB['Orig'][1])) |
|---|
| 921 | pFile.write('Orientation angle,vector: %10.3f %10.4f %10.4f %10.4f Refine? %s\n'% |
|---|
| 922 | (Angle,Qrijk[1],Qrijk[2],Qrijk[3],RB['Orient'][1])) |
|---|
| 923 | Torsions = RB['Torsions'] |
|---|
| 924 | if len(Torsions): |
|---|
| 925 | text = 'Torsions: ' |
|---|
| 926 | for torsion in Torsions: |
|---|
| 927 | text += '%10.4f Refine? %s'%(torsion[0],torsion[1]) |
|---|
| 928 | pFile.write(text+'\n') |
|---|
| 929 | PrintRBThermals() |
|---|
| 930 | if len(vecRBData): |
|---|
| 931 | for RB in vecRBData: |
|---|
| 932 | Oxyz = RB['Orig'][0] |
|---|
| 933 | Qrijk = RB['Orient'][0] |
|---|
| 934 | Angle = 2.0*acosd(Qrijk[0]) |
|---|
| 935 | pFile.write('\nRBObject %s at %10.4f %10.4f %10.4f Refine? %s\n'% |
|---|
| 936 | (RB['RBname'],Oxyz[0],Oxyz[1],Oxyz[2],RB['Orig'][1])) |
|---|
| 937 | pFile.write('Orientation angle,vector: %10.3f %10.4f %10.4f %10.4f Refine? %s\n'% |
|---|
| 938 | (Angle,Qrijk[1],Qrijk[2],Qrijk[3],RB['Orient'][1])) |
|---|
| 939 | PrintRBThermals() |
|---|
| 940 | |
|---|
| 941 | def PrintAtoms(General,Atoms): |
|---|
| 942 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 943 | pFile.write('\n Atoms:\n') |
|---|
| 944 | line = ' name type refine? x y z '+ \ |
|---|
| 945 | ' frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23' |
|---|
| 946 | if General['Type'] == 'macromolecular': |
|---|
| 947 | line = ' res no residue chain'+line |
|---|
| 948 | pFile.write(line+'\n') |
|---|
| 949 | if General['Type'] in ['nuclear','magnetic','faulted',]: |
|---|
| 950 | pFile.write(135*'-'+'\n') |
|---|
| 951 | for i,at in enumerate(Atoms): |
|---|
| 952 | line = '%7s'%(at[ct-1])+'%7s'%(at[ct])+'%7s'%(at[ct+1])+'%10.5f'%(at[cx])+'%10.5f'%(at[cx+1])+ \ |
|---|
| 953 | '%10.5f'%(at[cx+2])+'%8.3f'%(at[cx+3])+'%7s'%(at[cs])+'%5d'%(at[cs+1])+'%5s'%(at[cia]) |
|---|
| 954 | if at[cia] == 'I': |
|---|
| 955 | line += '%8.5f'%(at[cia+1])+48*' ' |
|---|
| 956 | else: |
|---|
| 957 | line += 8*' ' |
|---|
| 958 | for j in range(6): |
|---|
| 959 | line += '%8.5f'%(at[cia+2+j]) |
|---|
| 960 | pFile.write(line+'\n') |
|---|
| 961 | elif General['Type'] == 'macromolecular': |
|---|
| 962 | pFile.write(135*'-'+'\n') |
|---|
| 963 | for i,at in enumerate(Atoms): |
|---|
| 964 | line = '%7s'%(at[0])+'%7s'%(at[1])+'%7s'%(at[2])+'%7s'%(at[ct-1])+'%7s'%(at[ct])+'%7s'%(at[ct+1])+'%10.5f'%(at[cx])+'%10.5f'%(at[cx+1])+ \ |
|---|
| 965 | '%10.5f'%(at[cx+2])+'%8.3f'%(at[cx+3])+'%7s'%(at[cs])+'%5d'%(at[cs+1])+'%5s'%(at[cia]) |
|---|
| 966 | if at[cia] == 'I': |
|---|
| 967 | line += '%8.4f'%(at[cia+1])+48*' ' |
|---|
| 968 | else: |
|---|
| 969 | line += 8*' ' |
|---|
| 970 | for j in range(6): |
|---|
| 971 | line += '%8.4f'%(at[cia+2+j]) |
|---|
| 972 | pFile.write(line+'\n') |
|---|
| 973 | |
|---|
| 974 | def PrintMoments(General,Atoms): |
|---|
| 975 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 976 | cmx = cx+4 |
|---|
| 977 | AtInfo = dict(zip(General['AtomTypes'],General['Lande g'])) |
|---|
| 978 | pFile.write('\n Magnetic moments:\n') |
|---|
| 979 | line = ' name type refine? Mx My Mz ' |
|---|
| 980 | pFile.write(line+'\n') |
|---|
| 981 | pFile.write(135*'-'+'\n') |
|---|
| 982 | for i,at in enumerate(Atoms): |
|---|
| 983 | if AtInfo[at[ct]]: |
|---|
| 984 | line = '%7s'%(at[ct-1])+'%7s'%(at[ct])+'%7s'%(at[ct+1])+'%10.5f'%(at[cmx])+'%10.5f'%(at[cmx+1])+ \ |
|---|
| 985 | '%10.5f'%(at[cmx+2]) |
|---|
| 986 | pFile.write(line+'\n') |
|---|
| 987 | |
|---|
| 988 | |
|---|
| 989 | def PrintWaves(General,Atoms): |
|---|
| 990 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 991 | pFile.write('\n Modulation waves\n') |
|---|
| 992 | names = {'Sfrac':['Fsin','Fcos','Fzero','Fwid'],'Spos':['Xsin','Ysin','Zsin','Xcos','Ycos','Zcos','Tmin','Tmax','Xmax','Ymax','Zmax'], |
|---|
| 993 | 'Sadp':['U11sin','U22sin','U33sin','U12sin','U13sin','U23sin','U11cos','U22cos', |
|---|
| 994 | 'U33cos','U12cos','U13cos','U23cos'],'Smag':['MXsin','MYsin','MZsin','MXcos','MYcos','MZcos']} |
|---|
| 995 | pFile.write(135*'-'+'\n') |
|---|
| 996 | for i,at in enumerate(Atoms): |
|---|
| 997 | AtomSS = at[-1]['SS1'] |
|---|
| 998 | for Stype in ['Sfrac','Spos','Sadp','Smag']: |
|---|
| 999 | Waves = AtomSS[Stype] |
|---|
| 1000 | if len(Waves): |
|---|
| 1001 | pFile.write(' atom: %s, site sym: %s, type: %s wave type: %s:\n'% |
|---|
| 1002 | (at[ct-1],at[cs],Stype,Waves[0])) |
|---|
| 1003 | else: |
|---|
| 1004 | continue |
|---|
| 1005 | for iw,wave in enumerate(Waves[1:]): |
|---|
| 1006 | line = '' |
|---|
| 1007 | if Waves[0] in ['Block','ZigZag'] and Stype == 'Spos' and not iw: |
|---|
| 1008 | for item in names[Stype][6:]: |
|---|
| 1009 | line += '%8s '%(item) |
|---|
| 1010 | else: |
|---|
| 1011 | if Stype == 'Spos': |
|---|
| 1012 | for item in names[Stype][:6]: |
|---|
| 1013 | line += '%8s '%(item) |
|---|
| 1014 | else: |
|---|
| 1015 | for item in names[Stype]: |
|---|
| 1016 | line += '%8s '%(item) |
|---|
| 1017 | pFile.write(line+'\n') |
|---|
| 1018 | line = '' |
|---|
| 1019 | for item in wave[0]: |
|---|
| 1020 | line += '%8.4f '%(item) |
|---|
| 1021 | line += ' Refine? '+str(wave[1]) |
|---|
| 1022 | pFile.write(line+'\n') |
|---|
| 1023 | |
|---|
| 1024 | def PrintTexture(textureData): |
|---|
| 1025 | topstr = '\n Spherical harmonics texture: Order:' + \ |
|---|
| 1026 | str(textureData['Order']) |
|---|
| 1027 | if textureData['Order']: |
|---|
| 1028 | pFile.write('%s Refine? %s\n'%(topstr,textureData['SH Coeff'][0])) |
|---|
| 1029 | else: |
|---|
| 1030 | pFile.write(topstr+'\n') |
|---|
| 1031 | return |
|---|
| 1032 | names = ['omega','chi','phi'] |
|---|
| 1033 | line = '\n' |
|---|
| 1034 | for name in names: |
|---|
| 1035 | line += ' SH '+name+':'+'%12.4f'%(textureData['Sample '+name][1])+' Refine? '+str(textureData['Sample '+name][0]) |
|---|
| 1036 | pFile.write(line+'\n') |
|---|
| 1037 | pFile.write('\n Texture coefficients:\n') |
|---|
| 1038 | SHcoeff = textureData['SH Coeff'][1] |
|---|
| 1039 | SHkeys = list(SHcoeff.keys()) |
|---|
| 1040 | nCoeff = len(SHcoeff) |
|---|
| 1041 | nBlock = nCoeff//10+1 |
|---|
| 1042 | iBeg = 0 |
|---|
| 1043 | iFin = min(iBeg+10,nCoeff) |
|---|
| 1044 | for block in range(nBlock): |
|---|
| 1045 | ptlbls = ' names :' |
|---|
| 1046 | ptstr = ' values:' |
|---|
| 1047 | for item in SHkeys[iBeg:iFin]: |
|---|
| 1048 | ptlbls += '%12s'%(item) |
|---|
| 1049 | ptstr += '%12.4f'%(SHcoeff[item]) |
|---|
| 1050 | pFile.write(ptlbls+'\n') |
|---|
| 1051 | pFile.write(ptstr+'\n') |
|---|
| 1052 | iBeg += 10 |
|---|
| 1053 | iFin = min(iBeg+10,nCoeff) |
|---|
| 1054 | |
|---|
| 1055 | def MakeRBParms(rbKey,phaseVary,phaseDict): |
|---|
| 1056 | rbid = str(rbids.index(RB['RBId'])) |
|---|
| 1057 | pfxRB = pfx+'RB'+rbKey+'P' |
|---|
| 1058 | pstr = ['x','y','z'] |
|---|
| 1059 | ostr = ['a','i','j','k'] |
|---|
| 1060 | for i in range(3): |
|---|
| 1061 | name = pfxRB+pstr[i]+':'+str(iRB)+':'+rbid |
|---|
| 1062 | phaseDict[name] = RB['Orig'][0][i] |
|---|
| 1063 | if RB['Orig'][1]: |
|---|
| 1064 | phaseVary += [name,] |
|---|
| 1065 | pfxRB = pfx+'RB'+rbKey+'O' |
|---|
| 1066 | for i in range(4): |
|---|
| 1067 | name = pfxRB+ostr[i]+':'+str(iRB)+':'+rbid |
|---|
| 1068 | phaseDict[name] = RB['Orient'][0][i] |
|---|
| 1069 | if RB['Orient'][1] == 'AV' and i: |
|---|
| 1070 | phaseVary += [name,] |
|---|
| 1071 | elif RB['Orient'][1] == 'A' and not i: |
|---|
| 1072 | phaseVary += [name,] |
|---|
| 1073 | |
|---|
| 1074 | def MakeRBThermals(rbKey,phaseVary,phaseDict): |
|---|
| 1075 | rbid = str(rbids.index(RB['RBId'])) |
|---|
| 1076 | tlstr = ['11','22','33','12','13','23'] |
|---|
| 1077 | sstr = ['12','13','21','23','31','32','AA','BB'] |
|---|
| 1078 | if 'T' in RB['ThermalMotion'][0]: |
|---|
| 1079 | pfxRB = pfx+'RB'+rbKey+'T' |
|---|
| 1080 | for i in range(6): |
|---|
| 1081 | name = pfxRB+tlstr[i]+':'+str(iRB)+':'+rbid |
|---|
| 1082 | phaseDict[name] = RB['ThermalMotion'][1][i] |
|---|
| 1083 | if RB['ThermalMotion'][2][i]: |
|---|
| 1084 | phaseVary += [name,] |
|---|
| 1085 | if 'L' in RB['ThermalMotion'][0]: |
|---|
| 1086 | pfxRB = pfx+'RB'+rbKey+'L' |
|---|
| 1087 | for i in range(6): |
|---|
| 1088 | name = pfxRB+tlstr[i]+':'+str(iRB)+':'+rbid |
|---|
| 1089 | phaseDict[name] = RB['ThermalMotion'][1][i+6] |
|---|
| 1090 | if RB['ThermalMotion'][2][i+6]: |
|---|
| 1091 | phaseVary += [name,] |
|---|
| 1092 | if 'S' in RB['ThermalMotion'][0]: |
|---|
| 1093 | pfxRB = pfx+'RB'+rbKey+'S' |
|---|
| 1094 | for i in range(8): |
|---|
| 1095 | name = pfxRB+sstr[i]+':'+str(iRB)+':'+rbid |
|---|
| 1096 | phaseDict[name] = RB['ThermalMotion'][1][i+12] |
|---|
| 1097 | if RB['ThermalMotion'][2][i+12]: |
|---|
| 1098 | phaseVary += [name,] |
|---|
| 1099 | if 'U' in RB['ThermalMotion'][0]: |
|---|
| 1100 | name = pfx+'RB'+rbKey+'U:'+str(iRB)+':'+rbid |
|---|
| 1101 | phaseDict[name] = RB['ThermalMotion'][1][0] |
|---|
| 1102 | if RB['ThermalMotion'][2][0]: |
|---|
| 1103 | phaseVary += [name,] |
|---|
| 1104 | |
|---|
| 1105 | def MakeRBTorsions(rbKey,phaseVary,phaseDict): |
|---|
| 1106 | rbid = str(rbids.index(RB['RBId'])) |
|---|
| 1107 | pfxRB = pfx+'RB'+rbKey+'Tr;' |
|---|
| 1108 | for i,torsion in enumerate(RB['Torsions']): |
|---|
| 1109 | name = pfxRB+str(i)+':'+str(iRB)+':'+rbid |
|---|
| 1110 | phaseDict[name] = torsion[0] |
|---|
| 1111 | if torsion[1]: |
|---|
| 1112 | phaseVary += [name,] |
|---|
| 1113 | |
|---|
| 1114 | if Print: |
|---|
| 1115 | pFile.write('\n Phases:\n') |
|---|
| 1116 | phaseVary = [] |
|---|
| 1117 | phaseDict = {} |
|---|
| 1118 | pawleyLookup = {} |
|---|
| 1119 | FFtables = {} #scattering factors - xrays |
|---|
| 1120 | MFtables = {} #Mag. form factors |
|---|
| 1121 | BLtables = {} # neutrons |
|---|
| 1122 | Natoms = {} |
|---|
| 1123 | maxSSwave = {} |
|---|
| 1124 | shModels = ['cylindrical','none','shear - 2/m','rolling - mmm'] |
|---|
| 1125 | SamSym = dict(zip(shModels,['0','-1','2/m','mmm'])) |
|---|
| 1126 | atomIndx = {} |
|---|
| 1127 | for name in PhaseData: |
|---|
| 1128 | General = PhaseData[name]['General'] |
|---|
| 1129 | pId = PhaseData[name]['pId'] |
|---|
| 1130 | pfx = str(pId)+'::' |
|---|
| 1131 | FFtable = G2el.GetFFtable(General['AtomTypes']) |
|---|
| 1132 | BLtable = G2el.GetBLtable(General) |
|---|
| 1133 | FFtables.update(FFtable) |
|---|
| 1134 | BLtables.update(BLtable) |
|---|
| 1135 | phaseDict[pfx+'isMag'] = False |
|---|
| 1136 | SGData = General['SGData'] |
|---|
| 1137 | SGtext,SGtable = G2spc.SGPrint(SGData) |
|---|
| 1138 | if General['Type'] == 'magnetic': |
|---|
| 1139 | MFtable = G2el.GetMFtable(General['AtomTypes'],General['Lande g']) |
|---|
| 1140 | MFtables.update(MFtable) |
|---|
| 1141 | phaseDict[pfx+'isMag'] = True |
|---|
| 1142 | SpnFlp = SGData['SpnFlp'] |
|---|
| 1143 | Atoms = PhaseData[name]['Atoms'] |
|---|
| 1144 | if Atoms and not General.get('doPawley'): |
|---|
| 1145 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 1146 | AtLookup = G2mth.FillAtomLookUp(Atoms,cia+8) |
|---|
| 1147 | PawleyRef = PhaseData[name].get('Pawley ref',[]) |
|---|
| 1148 | cell = General['Cell'] |
|---|
| 1149 | A = G2lat.cell2A(cell[1:7]) |
|---|
| 1150 | phaseDict.update({pfx+'A0':A[0],pfx+'A1':A[1],pfx+'A2':A[2], |
|---|
| 1151 | pfx+'A3':A[3],pfx+'A4':A[4],pfx+'A5':A[5],pfx+'Vol':G2lat.calc_V(A)}) |
|---|
| 1152 | if cell[0]: |
|---|
| 1153 | phaseVary += cellVary(pfx,SGData) #also fills in symmetry required constraints |
|---|
| 1154 | SSGtext = [] #no superstructure |
|---|
| 1155 | im = 0 |
|---|
| 1156 | if General.get('Modulated',False): |
|---|
| 1157 | im = 1 #refl offset |
|---|
| 1158 | Vec,vRef,maxH = General['SuperVec'] |
|---|
| 1159 | phaseDict.update({pfx+'mV0':Vec[0],pfx+'mV1':Vec[1],pfx+'mV2':Vec[2]}) |
|---|
| 1160 | SSGData = General['SSGData'] |
|---|
| 1161 | SSGtext,SSGtable = G2spc.SSGPrint(SGData,SSGData) |
|---|
| 1162 | if vRef: |
|---|
| 1163 | phaseVary += modVary(pfx,SSGData) |
|---|
| 1164 | resRBData = PhaseData[name]['RBModels'].get('Residue',[]) |
|---|
| 1165 | if resRBData: |
|---|
| 1166 | rbids = rbIds['Residue'] #NB: used in the MakeRB routines |
|---|
| 1167 | for iRB,RB in enumerate(resRBData): |
|---|
| 1168 | MakeRBParms('R',phaseVary,phaseDict) |
|---|
| 1169 | MakeRBThermals('R',phaseVary,phaseDict) |
|---|
| 1170 | MakeRBTorsions('R',phaseVary,phaseDict) |
|---|
| 1171 | |
|---|
| 1172 | vecRBData = PhaseData[name]['RBModels'].get('Vector',[]) |
|---|
| 1173 | if vecRBData: |
|---|
| 1174 | rbids = rbIds['Vector'] #NB: used in the MakeRB routines |
|---|
| 1175 | for iRB,RB in enumerate(vecRBData): |
|---|
| 1176 | MakeRBParms('V',phaseVary,phaseDict) |
|---|
| 1177 | MakeRBThermals('V',phaseVary,phaseDict) |
|---|
| 1178 | |
|---|
| 1179 | Natoms[pfx] = 0 |
|---|
| 1180 | maxSSwave[pfx] = {'Sfrac':0,'Spos':0,'Sadp':0,'Smag':0} |
|---|
| 1181 | if Atoms and not General.get('doPawley'): |
|---|
| 1182 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 1183 | Natoms[pfx] = len(Atoms) |
|---|
| 1184 | for i,at in enumerate(Atoms): |
|---|
| 1185 | atomIndx[at[cia+8]] = [pfx,i] #lookup table for restraints |
|---|
| 1186 | phaseDict.update({pfx+'Atype:'+str(i):at[ct],pfx+'Afrac:'+str(i):at[cx+3],pfx+'Amul:'+str(i):at[cs+1], |
|---|
| 1187 | pfx+'Ax:'+str(i):at[cx],pfx+'Ay:'+str(i):at[cx+1],pfx+'Az:'+str(i):at[cx+2], |
|---|
| 1188 | pfx+'dAx:'+str(i):0.,pfx+'dAy:'+str(i):0.,pfx+'dAz:'+str(i):0., #refined shifts for x,y,z |
|---|
| 1189 | pfx+'AI/A:'+str(i):at[cia],}) |
|---|
| 1190 | if at[cia] == 'I': |
|---|
| 1191 | phaseDict[pfx+'AUiso:'+str(i)] = at[cia+1] |
|---|
| 1192 | else: |
|---|
| 1193 | phaseDict.update({pfx+'AU11:'+str(i):at[cia+2],pfx+'AU22:'+str(i):at[cia+3],pfx+'AU33:'+str(i):at[cia+4], |
|---|
| 1194 | pfx+'AU12:'+str(i):at[cia+5],pfx+'AU13:'+str(i):at[cia+6],pfx+'AU23:'+str(i):at[cia+7]}) |
|---|
| 1195 | if General['Type'] == 'magnetic': |
|---|
| 1196 | phaseDict.update({pfx+'AMx:'+str(i):at[cx+4],pfx+'AMy:'+str(i):at[cx+5],pfx+'AMz:'+str(i):at[cx+6]}) |
|---|
| 1197 | if 'F' in at[ct+1]: |
|---|
| 1198 | phaseVary.append(pfx+'Afrac:'+str(i)) |
|---|
| 1199 | if 'X' in at[ct+1]: |
|---|
| 1200 | try: #patch for sytsym name changes |
|---|
| 1201 | xId,xCoef = G2spc.GetCSxinel(at[cs]) |
|---|
| 1202 | except KeyError: |
|---|
| 1203 | Sytsym = G2spc.SytSym(at[cx:cx+3],SGData)[0] |
|---|
| 1204 | at[cs] = Sytsym |
|---|
| 1205 | xId,xCoef = G2spc.GetCSxinel(at[cs]) |
|---|
| 1206 | names = [pfx+'dAx:'+str(i),pfx+'dAy:'+str(i),pfx+'dAz:'+str(i)] |
|---|
| 1207 | equivs = [[],[],[]] |
|---|
| 1208 | for j in range(3): |
|---|
| 1209 | if xId[j] > 0: |
|---|
| 1210 | phaseVary.append(names[j]) |
|---|
| 1211 | equivs[xId[j]-1].append([names[j],xCoef[j]]) |
|---|
| 1212 | for equiv in equivs: |
|---|
| 1213 | if len(equiv) > 1: |
|---|
| 1214 | name = equiv[0][0] |
|---|
| 1215 | coef = equiv[0][1] |
|---|
| 1216 | for eqv in equiv[1:]: |
|---|
| 1217 | eqv[1] /= coef |
|---|
| 1218 | G2mv.StoreEquivalence(name,(eqv,)) |
|---|
| 1219 | if 'U' in at[ct+1]: |
|---|
| 1220 | if at[cia] == 'I': |
|---|
| 1221 | phaseVary.append(pfx+'AUiso:'+str(i)) |
|---|
| 1222 | else: |
|---|
| 1223 | try: #patch for sytsym name changes |
|---|
| 1224 | uId,uCoef = G2spc.GetCSuinel(at[cs])[:2] |
|---|
| 1225 | except KeyError: |
|---|
| 1226 | Sytsym = G2spc.SytSym(at[cx:cx+3],SGData)[0] |
|---|
| 1227 | at[cs] = Sytsym |
|---|
| 1228 | uId,uCoef = G2spc.GetCSuinel(at[cs])[:2] |
|---|
| 1229 | names = [pfx+'AU11:'+str(i),pfx+'AU22:'+str(i),pfx+'AU33:'+str(i), |
|---|
| 1230 | pfx+'AU12:'+str(i),pfx+'AU13:'+str(i),pfx+'AU23:'+str(i)] |
|---|
| 1231 | equivs = [[],[],[],[],[],[]] |
|---|
| 1232 | for j in range(6): |
|---|
| 1233 | if uId[j] > 0: |
|---|
| 1234 | phaseVary.append(names[j]) |
|---|
| 1235 | equivs[uId[j]-1].append([names[j],uCoef[j]]) |
|---|
| 1236 | for equiv in equivs: |
|---|
| 1237 | if len(equiv) > 1: |
|---|
| 1238 | name = equiv[0][0] |
|---|
| 1239 | coef = equiv[0][1] |
|---|
| 1240 | for eqv in equiv[1:]: |
|---|
| 1241 | eqv[1] /= coef |
|---|
| 1242 | G2mv.StoreEquivalence(name,(eqv,)) |
|---|
| 1243 | if 'M' in at[ct+1]: |
|---|
| 1244 | SytSym,Mul,Nop,dupDir = G2spc.SytSym(at[cx:cx+3],SGData) |
|---|
| 1245 | mId,mCoef = G2spc.GetCSpqinel(SpnFlp,dupDir) |
|---|
| 1246 | names = [pfx+'AMx:'+str(i),pfx+'AMy:'+str(i),pfx+'AMz:'+str(i)] |
|---|
| 1247 | equivs = [[],[],[]] |
|---|
| 1248 | for j in range(3): |
|---|
| 1249 | if mId[j] > 0: |
|---|
| 1250 | phaseVary.append(names[j]) |
|---|
| 1251 | equivs[mId[j]-1].append([names[j],mCoef[j]]) |
|---|
| 1252 | for equiv in equivs: |
|---|
| 1253 | if len(equiv) > 1: |
|---|
| 1254 | name = equiv[0][0] |
|---|
| 1255 | coef = equiv[0][1] |
|---|
| 1256 | for eqv in equiv[1:]: |
|---|
| 1257 | eqv[1] /= coef |
|---|
| 1258 | G2mv.StoreEquivalence(name,(eqv,)) |
|---|
| 1259 | if General.get('Modulated',False): |
|---|
| 1260 | AtomSS = at[-1]['SS1'] |
|---|
| 1261 | for Stype in ['Sfrac','Spos','Sadp','Smag']: |
|---|
| 1262 | Waves = AtomSS[Stype] |
|---|
| 1263 | if len(Waves): |
|---|
| 1264 | waveType = Waves[0] |
|---|
| 1265 | else: |
|---|
| 1266 | continue |
|---|
| 1267 | phaseDict[pfx+Stype[1].upper()+'waveType:'+str(i)] = waveType |
|---|
| 1268 | nx = 0 |
|---|
| 1269 | for iw,wave in enumerate(Waves[1:]): |
|---|
| 1270 | if not iw: |
|---|
| 1271 | if waveType in ['ZigZag','Block']: |
|---|
| 1272 | nx = 1 |
|---|
| 1273 | CSI = G2spc.GetSSfxuinel(waveType,Stype,1,at[cx:cx+3],SGData,SSGData) |
|---|
| 1274 | else: |
|---|
| 1275 | CSI = G2spc.GetSSfxuinel('Fourier',Stype,iw+1-nx,at[cx:cx+3],SGData,SSGData) |
|---|
| 1276 | uId,uCoef = CSI[0] |
|---|
| 1277 | stiw = str(i)+':'+str(iw) |
|---|
| 1278 | if Stype == 'Spos': |
|---|
| 1279 | if waveType in ['ZigZag','Block',] and not iw: |
|---|
| 1280 | names = [pfx+'Tmin:'+stiw,pfx+'Tmax:'+stiw,pfx+'Xmax:'+stiw,pfx+'Ymax:'+stiw,pfx+'Zmax:'+stiw] |
|---|
| 1281 | equivs = [[],[], [],[],[]] |
|---|
| 1282 | else: |
|---|
| 1283 | names = [pfx+'Xsin:'+stiw,pfx+'Ysin:'+stiw,pfx+'Zsin:'+stiw, |
|---|
| 1284 | pfx+'Xcos:'+stiw,pfx+'Ycos:'+stiw,pfx+'Zcos:'+stiw] |
|---|
| 1285 | equivs = [[],[],[], [],[],[]] |
|---|
| 1286 | elif Stype == 'Sadp': |
|---|
| 1287 | names = [pfx+'U11sin:'+stiw,pfx+'U22sin:'+stiw,pfx+'U33sin:'+stiw, |
|---|
| 1288 | pfx+'U12sin:'+stiw,pfx+'U13sin:'+stiw,pfx+'U23sin:'+stiw, |
|---|
| 1289 | pfx+'U11cos:'+stiw,pfx+'U22cos:'+stiw,pfx+'U33cos:'+stiw, |
|---|
| 1290 | pfx+'U12cos:'+stiw,pfx+'U13cos:'+stiw,pfx+'U23cos:'+stiw] |
|---|
| 1291 | equivs = [[],[],[],[],[],[], [],[],[],[],[],[]] |
|---|
| 1292 | elif Stype == 'Sfrac': |
|---|
| 1293 | equivs = [[],[]] |
|---|
| 1294 | if 'Crenel' in waveType and not iw: |
|---|
| 1295 | names = [pfx+'Fzero:'+stiw,pfx+'Fwid:'+stiw] |
|---|
| 1296 | else: |
|---|
| 1297 | names = [pfx+'Fsin:'+stiw,pfx+'Fcos:'+stiw] |
|---|
| 1298 | elif Stype == 'Smag': |
|---|
| 1299 | equivs = [[],[],[], [],[],[]] |
|---|
| 1300 | names = [pfx+'MXsin:'+stiw,pfx+'MYsin:'+stiw,pfx+'MZsin:'+stiw, |
|---|
| 1301 | pfx+'MXcos:'+stiw,pfx+'MYcos:'+stiw,pfx+'MZcos:'+stiw] |
|---|
| 1302 | phaseDict.update(dict(zip(names,wave[0]))) |
|---|
| 1303 | if wave[1]: #what do we do here for multiple terms in modulation constraints? |
|---|
| 1304 | for j in range(len(equivs)): |
|---|
| 1305 | if uId[j][0] > 0: |
|---|
| 1306 | phaseVary.append(names[j]) |
|---|
| 1307 | equivs[uId[j][0]-1].append([names[j],uCoef[j][0]]) |
|---|
| 1308 | for equiv in equivs: |
|---|
| 1309 | if len(equiv) > 1: |
|---|
| 1310 | name = equiv[0][0] |
|---|
| 1311 | coef = equiv[0][1] |
|---|
| 1312 | for eqv in equiv[1:]: |
|---|
| 1313 | eqv[1] /= coef |
|---|
| 1314 | G2mv.StoreEquivalence(name,(eqv,)) |
|---|
| 1315 | maxSSwave[pfx][Stype] = max(maxSSwave[pfx][Stype],iw+1) |
|---|
| 1316 | textureData = General['SH Texture'] |
|---|
| 1317 | if textureData['Order'] and not seqRef: |
|---|
| 1318 | phaseDict[pfx+'SHorder'] = textureData['Order'] |
|---|
| 1319 | phaseDict[pfx+'SHmodel'] = SamSym[textureData['Model']] |
|---|
| 1320 | for item in ['omega','chi','phi']: |
|---|
| 1321 | phaseDict[pfx+'SH '+item] = textureData['Sample '+item][1] |
|---|
| 1322 | if textureData['Sample '+item][0]: |
|---|
| 1323 | phaseVary.append(pfx+'SH '+item) |
|---|
| 1324 | for item in textureData['SH Coeff'][1]: |
|---|
| 1325 | phaseDict[pfx+item] = textureData['SH Coeff'][1][item] |
|---|
| 1326 | if textureData['SH Coeff'][0]: |
|---|
| 1327 | phaseVary.append(pfx+item) |
|---|
| 1328 | |
|---|
| 1329 | if Print: |
|---|
| 1330 | pFile.write('\n Phase name: %s\n'%General['Name']) |
|---|
| 1331 | pFile.write(135*'='+'\n') |
|---|
| 1332 | PrintFFtable(FFtable) |
|---|
| 1333 | PrintBLtable(BLtable) |
|---|
| 1334 | if General['Type'] == 'magnetic': |
|---|
| 1335 | PrintMFtable(MFtable) |
|---|
| 1336 | pFile.write('\n') |
|---|
| 1337 | #how do we print magnetic symmetry table? TBD |
|---|
| 1338 | if len(SSGtext): #if superstructure |
|---|
| 1339 | for line in SSGtext: pFile.write(line+'\n') |
|---|
| 1340 | if len(SSGtable): |
|---|
| 1341 | for item in SSGtable: |
|---|
| 1342 | line = ' %s '%(item) |
|---|
| 1343 | pFile.write(line+'\n') |
|---|
| 1344 | else: |
|---|
| 1345 | pFile.write(' ( 1) %s\n'%(SSGtable[0])) |
|---|
| 1346 | else: |
|---|
| 1347 | for line in SGtext: pFile.write(line+'\n') |
|---|
| 1348 | if len(SGtable): |
|---|
| 1349 | for item in SGtable: |
|---|
| 1350 | line = ' %s '%(item) |
|---|
| 1351 | pFile.write(line+'\n') |
|---|
| 1352 | else: |
|---|
| 1353 | pFile.write(' ( 1) %s\n'%(SGtable[0])) |
|---|
| 1354 | PrintRBObjects(resRBData,vecRBData) |
|---|
| 1355 | PrintAtoms(General,Atoms) |
|---|
| 1356 | if General['Type'] == 'magnetic': |
|---|
| 1357 | PrintMoments(General,Atoms) |
|---|
| 1358 | if General.get('Modulated',False): |
|---|
| 1359 | PrintWaves(General,Atoms) |
|---|
| 1360 | pFile.write('\n Unit cell: a = %.5f b = %.5f c = %.5f alpha = %.3f beta = %.3f gamma = %.3f volume = %.3f Refine? %s\n'% |
|---|
| 1361 | (cell[1],cell[2],cell[3],cell[4],cell[5],cell[6],cell[7],cell[0])) |
|---|
| 1362 | if len(SSGtext): #if superstructure |
|---|
| 1363 | pFile.write('\n Modulation vector: mV0 = %.4f mV1 = %.4f mV2 = %.4f max mod. index = %d Refine? %s\n'% |
|---|
| 1364 | (Vec[0],Vec[1],Vec[2],maxH,vRef)) |
|---|
| 1365 | if not seqRef: |
|---|
| 1366 | PrintTexture(textureData) |
|---|
| 1367 | if name in RestraintDict: |
|---|
| 1368 | PrintRestraints(cell[1:7],SGData,General['AtomPtrs'],Atoms,AtLookup, |
|---|
| 1369 | textureData,RestraintDict[name],pFile) |
|---|
| 1370 | |
|---|
| 1371 | elif PawleyRef: |
|---|
| 1372 | if Print: |
|---|
| 1373 | pFile.write('\n Phase name: %s\n'%General['Name']) |
|---|
| 1374 | pFile.write(135*'='+'\n') |
|---|
| 1375 | pFile.write('\n') |
|---|
| 1376 | if len(SSGtext): #if superstructure |
|---|
| 1377 | for line in SSGtext: pFile.write(line+'\n') |
|---|
| 1378 | if len(SSGtable): |
|---|
| 1379 | for item in SSGtable: |
|---|
| 1380 | line = ' %s '%(item) |
|---|
| 1381 | pFile.write(line+'\n') |
|---|
| 1382 | else: |
|---|
| 1383 | pFile.write(' ( 1) %s\n'%SSGtable[0]) |
|---|
| 1384 | else: |
|---|
| 1385 | for line in SGtext: pFile.write(line+'\n') |
|---|
| 1386 | if len(SGtable): |
|---|
| 1387 | for item in SGtable: |
|---|
| 1388 | line = ' %s '%(item) |
|---|
| 1389 | pFile.write(line+'\n') |
|---|
| 1390 | else: |
|---|
| 1391 | pFile.write(' ( 1) %s\n'%(SGtable[0])) |
|---|
| 1392 | pFile.write('\n Unit cell: a = %.5f b = %.5f c = %.5f alpha = %.3f beta = %.3f gamma = %.3f volume = %.3f Refine? %s\n'% |
|---|
| 1393 | (cell[1],cell[2],cell[3],cell[4],cell[5],cell[6],cell[7],cell[0])) |
|---|
| 1394 | if len(SSGtext): #if superstructure |
|---|
| 1395 | pFile.write('\n Modulation vector: mV0 = %.4f mV1 = %.4f mV2 = %.4f max mod. index = %d Refine? %s\n'% |
|---|
| 1396 | (Vec[0],Vec[1],Vec[2],maxH,vRef)) |
|---|
| 1397 | pawleyVary = [] |
|---|
| 1398 | for i,refl in enumerate(PawleyRef): |
|---|
| 1399 | phaseDict[pfx+'PWLref:'+str(i)] = refl[6+im] |
|---|
| 1400 | if im: |
|---|
| 1401 | pawleyLookup[pfx+'%d,%d,%d,%d'%(refl[0],refl[1],refl[2],refl[3])] = i |
|---|
| 1402 | else: |
|---|
| 1403 | pawleyLookup[pfx+'%d,%d,%d'%(refl[0],refl[1],refl[2])] = i |
|---|
| 1404 | if refl[5+im]: |
|---|
| 1405 | pawleyVary.append(pfx+'PWLref:'+str(i)) |
|---|
| 1406 | GetPawleyConstr(SGData['SGLaue'],PawleyRef,im,pawleyVary) #does G2mv.StoreEquivalence |
|---|
| 1407 | phaseVary += pawleyVary |
|---|
| 1408 | |
|---|
| 1409 | return Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave |
|---|
| 1410 | |
|---|
| 1411 | def cellFill(pfx,SGData,parmDict,sigDict): |
|---|
| 1412 | '''Returns the filled-out reciprocal cell (A) terms and their uncertainties |
|---|
| 1413 | from the parameter and sig dictionaries. |
|---|
| 1414 | |
|---|
| 1415 | :param str pfx: parameter prefix ("n::", where n is a phase number) |
|---|
| 1416 | :param dict SGdata: a symmetry object |
|---|
| 1417 | :param dict parmDict: a dictionary of parameters |
|---|
| 1418 | :param dict sigDict: a dictionary of uncertainties on parameters |
|---|
| 1419 | |
|---|
| 1420 | :returns: A,sigA where each is a list of six terms with the A terms |
|---|
| 1421 | ''' |
|---|
| 1422 | if SGData['SGLaue'] in ['-1',]: |
|---|
| 1423 | A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'], |
|---|
| 1424 | parmDict[pfx+'A3'],parmDict[pfx+'A4'],parmDict[pfx+'A5']] |
|---|
| 1425 | elif SGData['SGLaue'] in ['2/m',]: |
|---|
| 1426 | if SGData['SGUniq'] == 'a': |
|---|
| 1427 | A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'], |
|---|
| 1428 | 0,0,parmDict[pfx+'A5']] |
|---|
| 1429 | elif SGData['SGUniq'] == 'b': |
|---|
| 1430 | A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'], |
|---|
| 1431 | 0,parmDict[pfx+'A4'],0] |
|---|
| 1432 | else: |
|---|
| 1433 | A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'], |
|---|
| 1434 | parmDict[pfx+'A3'],0,0] |
|---|
| 1435 | elif SGData['SGLaue'] in ['mmm',]: |
|---|
| 1436 | A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'],0,0,0] |
|---|
| 1437 | elif SGData['SGLaue'] in ['4/m','4/mmm']: |
|---|
| 1438 | A = [parmDict[pfx+'A0'],parmDict[pfx+'A0'],parmDict[pfx+'A2'],0,0,0] |
|---|
| 1439 | elif SGData['SGLaue'] in ['6/m','6/mmm','3m1', '31m', '3']: |
|---|
| 1440 | A = [parmDict[pfx+'A0'],parmDict[pfx+'A0'],parmDict[pfx+'A2'], |
|---|
| 1441 | parmDict[pfx+'A0'],0,0] |
|---|
| 1442 | elif SGData['SGLaue'] in ['3R', '3mR']: |
|---|
| 1443 | A = [parmDict[pfx+'A0'],parmDict[pfx+'A0'],parmDict[pfx+'A0'], |
|---|
| 1444 | parmDict[pfx+'A3'],parmDict[pfx+'A3'],parmDict[pfx+'A3']] |
|---|
| 1445 | elif SGData['SGLaue'] in ['m3m','m3']: |
|---|
| 1446 | A = [parmDict[pfx+'A0'],parmDict[pfx+'A0'],parmDict[pfx+'A0'],0,0,0] |
|---|
| 1447 | |
|---|
| 1448 | try: |
|---|
| 1449 | if SGData['SGLaue'] in ['-1',]: |
|---|
| 1450 | sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'], |
|---|
| 1451 | sigDict[pfx+'A3'],sigDict[pfx+'A4'],sigDict[pfx+'A5']] |
|---|
| 1452 | elif SGData['SGLaue'] in ['2/m',]: |
|---|
| 1453 | if SGData['SGUniq'] == 'a': |
|---|
| 1454 | sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'], |
|---|
| 1455 | 0,0,sigDict[pfx+'A5']] |
|---|
| 1456 | elif SGData['SGUniq'] == 'b': |
|---|
| 1457 | sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'], |
|---|
| 1458 | 0,sigDict[pfx+'A4'],0] |
|---|
| 1459 | else: |
|---|
| 1460 | sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'], |
|---|
| 1461 | sigDict[pfx+'A3'],0,0] |
|---|
| 1462 | elif SGData['SGLaue'] in ['mmm',]: |
|---|
| 1463 | sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'],0,0,0] |
|---|
| 1464 | elif SGData['SGLaue'] in ['4/m','4/mmm']: |
|---|
| 1465 | sigA = [sigDict[pfx+'A0'],0,sigDict[pfx+'A2'],0,0,0] |
|---|
| 1466 | elif SGData['SGLaue'] in ['6/m','6/mmm','3m1', '31m', '3']: |
|---|
| 1467 | sigA = [sigDict[pfx+'A0'],0,sigDict[pfx+'A2'],0,0,0] |
|---|
| 1468 | elif SGData['SGLaue'] in ['3R', '3mR']: |
|---|
| 1469 | sigA = [sigDict[pfx+'A0'],0,0,sigDict[pfx+'A3'],0,0] |
|---|
| 1470 | elif SGData['SGLaue'] in ['m3m','m3']: |
|---|
| 1471 | sigA = [sigDict[pfx+'A0'],0,0,0,0,0] |
|---|
| 1472 | except KeyError: |
|---|
| 1473 | sigA = [0,0,0,0,0,0] |
|---|
| 1474 | return A,sigA |
|---|
| 1475 | |
|---|
| 1476 | def PrintRestraints(cell,SGData,AtPtrs,Atoms,AtLookup,textureData,phaseRest,pFile): |
|---|
| 1477 | 'needs a doc string' |
|---|
| 1478 | if phaseRest: |
|---|
| 1479 | Amat = G2lat.cell2AB(cell)[0] |
|---|
| 1480 | cx,ct,cs = AtPtrs[:3] |
|---|
| 1481 | names = [['Bond','Bonds'],['Angle','Angles'],['Plane','Planes'], |
|---|
| 1482 | ['Chiral','Volumes'],['Torsion','Torsions'],['Rama','Ramas'], |
|---|
| 1483 | ['ChemComp','Sites'],['Texture','HKLs']] |
|---|
| 1484 | for name,rest in names: |
|---|
| 1485 | itemRest = phaseRest[name] |
|---|
| 1486 | if rest in itemRest and itemRest[rest] and itemRest['Use']: |
|---|
| 1487 | pFile.write('\n %s restraint weight factor %10.3f Use: %s\n'%(name,itemRest['wtFactor'],str(itemRest['Use']))) |
|---|
| 1488 | if name in ['Bond','Angle','Plane','Chiral']: |
|---|
| 1489 | pFile.write(' calc obs sig delt/sig atoms(symOp): \n') |
|---|
| 1490 | for indx,ops,obs,esd in itemRest[rest]: |
|---|
| 1491 | try: |
|---|
| 1492 | AtNames = G2mth.GetAtomItemsById(Atoms,AtLookup,indx,ct-1) |
|---|
| 1493 | AtName = '' |
|---|
| 1494 | for i,Aname in enumerate(AtNames): |
|---|
| 1495 | AtName += Aname |
|---|
| 1496 | if ops[i] == '1': |
|---|
| 1497 | AtName += '-' |
|---|
| 1498 | else: |
|---|
| 1499 | AtName += '+('+ops[i]+')-' |
|---|
| 1500 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookup,indx,cx,3)) |
|---|
| 1501 | XYZ = G2mth.getSyXYZ(XYZ,ops,SGData) |
|---|
| 1502 | if name == 'Bond': |
|---|
| 1503 | calc = G2mth.getRestDist(XYZ,Amat) |
|---|
| 1504 | elif name == 'Angle': |
|---|
| 1505 | calc = G2mth.getRestAngle(XYZ,Amat) |
|---|
| 1506 | elif name == 'Plane': |
|---|
| 1507 | calc = G2mth.getRestPlane(XYZ,Amat) |
|---|
| 1508 | elif name == 'Chiral': |
|---|
| 1509 | calc = G2mth.getRestChiral(XYZ,Amat) |
|---|
| 1510 | pFile.write(' %9.3f %9.3f %8.3f %8.3f %s\n'%(calc,obs,esd,(obs-calc)/esd,AtName[:-1])) |
|---|
| 1511 | except KeyError: |
|---|
| 1512 | del itemRest[rest] |
|---|
| 1513 | elif name in ['Torsion','Rama']: |
|---|
| 1514 | pFile.write(' atoms(symOp) calc obs sig delt/sig torsions: \n') |
|---|
| 1515 | coeffDict = itemRest['Coeff'] |
|---|
| 1516 | for indx,ops,cofName,esd in itemRest[rest]: |
|---|
| 1517 | AtNames = G2mth.GetAtomItemsById(Atoms,AtLookup,indx,ct-1) |
|---|
| 1518 | AtName = '' |
|---|
| 1519 | for i,Aname in enumerate(AtNames): |
|---|
| 1520 | AtName += Aname+'+('+ops[i]+')-' |
|---|
| 1521 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookup,indx,cx,3)) |
|---|
| 1522 | XYZ = G2mth.getSyXYZ(XYZ,ops,SGData) |
|---|
| 1523 | if name == 'Torsion': |
|---|
| 1524 | tor = G2mth.getRestTorsion(XYZ,Amat) |
|---|
| 1525 | restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName]) |
|---|
| 1526 | pFile.write(' %8.3f %8.3f %.3f %8.3f %8.3f %s\n'%(calc,obs,esd,(obs-calc)/esd,tor,AtName[:-1])) |
|---|
| 1527 | else: |
|---|
| 1528 | phi,psi = G2mth.getRestRama(XYZ,Amat) |
|---|
| 1529 | restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName]) |
|---|
| 1530 | pFile.write(' %8.3f %8.3f %8.3f %8.3f %8.3f %8.3f %s\n'%(calc,obs,esd,(obs-calc)/esd,phi,psi,AtName[:-1])) |
|---|
| 1531 | elif name == 'ChemComp': |
|---|
| 1532 | pFile.write(' atoms mul*frac factor prod\n') |
|---|
| 1533 | for indx,factors,obs,esd in itemRest[rest]: |
|---|
| 1534 | try: |
|---|
| 1535 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookup,indx,ct-1) |
|---|
| 1536 | mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookup,indx,cs+1)) |
|---|
| 1537 | frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookup,indx,cs-1)) |
|---|
| 1538 | mulfrac = mul*frac |
|---|
| 1539 | calcs = mul*frac*factors |
|---|
| 1540 | for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)): |
|---|
| 1541 | pFile.write(' %10s %8.3f %8.3f %8.3f\n'%(atom,mf,fr,clc)) |
|---|
| 1542 | pFile.write(' Sum: calc: %8.3f obs: %8.3f esd: %8.3f\n'%(np.sum(calcs),obs,esd)) |
|---|
| 1543 | except KeyError: |
|---|
| 1544 | del itemRest[rest] |
|---|
| 1545 | elif name == 'Texture' and textureData['Order']: |
|---|
| 1546 | Start = False |
|---|
| 1547 | SHCoef = textureData['SH Coeff'][1] |
|---|
| 1548 | shModels = ['cylindrical','none','shear - 2/m','rolling - mmm'] |
|---|
| 1549 | SamSym = dict(zip(shModels,['0','-1','2/m','mmm'])) |
|---|
| 1550 | pFile.write (' HKL grid neg esd sum neg num neg use unit? unit esd \n') |
|---|
| 1551 | for hkl,grid,esd1,ifesd2,esd2 in itemRest[rest]: |
|---|
| 1552 | phi,beta = G2lat.CrsAng(np.array(hkl),cell,SGData) |
|---|
| 1553 | ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData) |
|---|
| 1554 | R,P,Z = G2mth.getRestPolefig(ODFln,SamSym[textureData['Model']],grid) |
|---|
| 1555 | Z = ma.masked_greater(Z,0.0) |
|---|
| 1556 | num = ma.count(Z) |
|---|
| 1557 | sum = 0 |
|---|
| 1558 | if num: |
|---|
| 1559 | sum = np.sum(Z) |
|---|
| 1560 | pFile.write (' %d %d %d %d %8.3f %8.3f %8d %s %8.3f\n'%(hkl[0],hkl[1],hkl[2],grid,esd1,sum,num,str(ifesd2),esd2)) |
|---|
| 1561 | |
|---|
| 1562 | def getCellEsd(pfx,SGData,A,covData): |
|---|
| 1563 | 'needs a doc string' |
|---|
| 1564 | rVsq = G2lat.calc_rVsq(A) |
|---|
| 1565 | G,g = G2lat.A2Gmat(A) #get recip. & real metric tensors |
|---|
| 1566 | RMnames = [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3',pfx+'A4',pfx+'A5'] |
|---|
| 1567 | varyList = covData['varyList'] |
|---|
| 1568 | covMatrix = covData['covMatrix'] |
|---|
| 1569 | if len(covMatrix): |
|---|
| 1570 | vcov = G2mth.getVCov(RMnames,varyList,covMatrix) |
|---|
| 1571 | if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']: |
|---|
| 1572 | vcov[1,1] = vcov[3,3] = vcov[0,1] = vcov[1,0] = vcov[0,0] |
|---|
| 1573 | vcov[1,3] = vcov[3,1] = vcov[0,3] = vcov[3,0] = vcov[0,0] |
|---|
| 1574 | vcov[1,2] = vcov[2,1] = vcov[2,3] = vcov[3,2] = vcov[0,2] |
|---|
| 1575 | elif SGData['SGLaue'] in ['m3','m3m']: |
|---|
| 1576 | vcov[0:3,0:3] = vcov[0,0] |
|---|
| 1577 | elif SGData['SGLaue'] in ['4/m', '4/mmm']: |
|---|
| 1578 | vcov[0:2,0:2] = vcov[0,0] |
|---|
| 1579 | vcov[1,2] = vcov[2,1] = vcov[0,2] |
|---|
| 1580 | elif SGData['SGLaue'] in ['3R','3mR']: |
|---|
| 1581 | vcov[0:3,0:3] = vcov[0,0] |
|---|
| 1582 | # vcov[4,4] = vcov[5,5] = vcov[3,3] |
|---|
| 1583 | vcov[3:6,3:6] = vcov[3,3] |
|---|
| 1584 | vcov[0:3,3:6] = vcov[0,3] |
|---|
| 1585 | vcov[3:6,0:3] = vcov[3,0] |
|---|
| 1586 | else: |
|---|
| 1587 | vcov = np.eye(6) |
|---|
| 1588 | delt = 1.e-9 |
|---|
| 1589 | drVdA = np.zeros(6) |
|---|
| 1590 | for i in range(6): |
|---|
| 1591 | A[i] += delt |
|---|
| 1592 | drVdA[i] = G2lat.calc_rVsq(A) |
|---|
| 1593 | A[i] -= 2*delt |
|---|
| 1594 | drVdA[i] -= G2lat.calc_rVsq(A) |
|---|
| 1595 | A[i] += delt |
|---|
| 1596 | drVdA /= 2.*delt |
|---|
| 1597 | srcvlsq = np.inner(drVdA,np.inner(drVdA,vcov)) |
|---|
| 1598 | Vol = 1/np.sqrt(rVsq) |
|---|
| 1599 | sigVol = Vol**3*np.sqrt(srcvlsq)/2. #ok - checks with GSAS |
|---|
| 1600 | |
|---|
| 1601 | dcdA = np.zeros((6,6)) |
|---|
| 1602 | for i in range(6): |
|---|
| 1603 | pdcdA =np.zeros(6) |
|---|
| 1604 | A[i] += delt |
|---|
| 1605 | pdcdA += G2lat.A2cell(A) |
|---|
| 1606 | A[i] -= 2*delt |
|---|
| 1607 | pdcdA -= G2lat.A2cell(A) |
|---|
| 1608 | A[i] += delt |
|---|
| 1609 | dcdA[i] = pdcdA/(2.*delt) |
|---|
| 1610 | |
|---|
| 1611 | sigMat = np.inner(dcdA,np.inner(dcdA,vcov)) |
|---|
| 1612 | var = np.diag(sigMat) |
|---|
| 1613 | CS = np.where(var>0.,np.sqrt(var),0.) |
|---|
| 1614 | if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm','m3','m3m','4/m','4/mmm']: |
|---|
| 1615 | CS[3:6] = 0.0 |
|---|
| 1616 | return [CS[0],CS[1],CS[2],CS[5],CS[4],CS[3],sigVol] |
|---|
| 1617 | |
|---|
| 1618 | def SetPhaseData(parmDict,sigDict,Phases,RBIds,covData,RestraintDict=None,pFile=None): |
|---|
| 1619 | '''Called after a refinement to transfer parameters from the parameter dict to |
|---|
| 1620 | the phase(s) information read from a GPX file. Also prints values to the .lst file |
|---|
| 1621 | ''' |
|---|
| 1622 | |
|---|
| 1623 | def PrintAtomsAndSig(General,Atoms,atomsSig): |
|---|
| 1624 | pFile.write('\n Atoms:\n') |
|---|
| 1625 | line = ' name x y z frac Uiso U11 U22 U33 U12 U13 U23' |
|---|
| 1626 | if General['Type'] == 'macromolecular': |
|---|
| 1627 | line = ' res no residue chain '+line |
|---|
| 1628 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 1629 | pFile.write(line+'\n') |
|---|
| 1630 | pFile.write(135*'-'+'\n') |
|---|
| 1631 | fmt = {0:'%7s',ct:'%7s',cx:'%10.5f',cx+1:'%10.5f',cx+2:'%10.5f',cx+3:'%8.3f',cia+1:'%8.5f', |
|---|
| 1632 | cia+2:'%8.5f',cia+3:'%8.5f',cia+4:'%8.5f',cia+5:'%8.5f',cia+6:'%8.5f',cia+7:'%8.5f'} |
|---|
| 1633 | noFXsig = {cx:[10*' ','%10s'],cx+1:[10*' ','%10s'],cx+2:[10*' ','%10s'],cx+3:[8*' ','%8s']} |
|---|
| 1634 | for atyp in General['AtomTypes']: #zero composition |
|---|
| 1635 | General['NoAtoms'][atyp] = 0. |
|---|
| 1636 | for i,at in enumerate(Atoms): |
|---|
| 1637 | General['NoAtoms'][at[ct]] += at[cx+3]*float(at[cx+5]) #new composition |
|---|
| 1638 | if General['Type'] == 'macromolecular': |
|---|
| 1639 | name = ' %s %s %s %s:'%(at[0],at[1],at[2],at[3]) |
|---|
| 1640 | valstr = ' values: ' |
|---|
| 1641 | sigstr = ' sig : ' |
|---|
| 1642 | else: |
|---|
| 1643 | name = fmt[0]%(at[ct-1])+fmt[1]%(at[ct])+':' |
|---|
| 1644 | valstr = ' values:' |
|---|
| 1645 | sigstr = ' sig :' |
|---|
| 1646 | for ind in range(cx,cx+4): |
|---|
| 1647 | sigind = str(i)+':'+str(ind) |
|---|
| 1648 | valstr += fmt[ind]%(at[ind]) |
|---|
| 1649 | if sigind in atomsSig: |
|---|
| 1650 | sigstr += fmt[ind]%(atomsSig[sigind]) |
|---|
| 1651 | else: |
|---|
| 1652 | sigstr += noFXsig[ind][1]%(noFXsig[ind][0]) |
|---|
| 1653 | if at[cia] == 'I': |
|---|
| 1654 | valstr += fmt[cia+1]%(at[cia+1]) |
|---|
| 1655 | if '%d:%d'%(i,cia+1) in atomsSig: |
|---|
| 1656 | sigstr += fmt[cia+1]%(atomsSig['%d:%d'%(i,cia+1)]) |
|---|
| 1657 | else: |
|---|
| 1658 | sigstr += 8*' ' |
|---|
| 1659 | else: |
|---|
| 1660 | valstr += 8*' ' |
|---|
| 1661 | sigstr += 8*' ' |
|---|
| 1662 | for ind in range(cia+2,cia+8): |
|---|
| 1663 | sigind = str(i)+':'+str(ind) |
|---|
| 1664 | valstr += fmt[ind]%(at[ind]) |
|---|
| 1665 | if sigind in atomsSig: |
|---|
| 1666 | sigstr += fmt[ind]%(atomsSig[sigind]) |
|---|
| 1667 | else: |
|---|
| 1668 | sigstr += 8*' ' |
|---|
| 1669 | pFile.write(name+'\n') |
|---|
| 1670 | pFile.write(valstr+'\n') |
|---|
| 1671 | pFile.write(sigstr+'\n') |
|---|
| 1672 | |
|---|
| 1673 | def PrintMomentsAndSig(General,Atoms,atomsSig): |
|---|
| 1674 | cell = General['Cell'][1:7] |
|---|
| 1675 | G = G2lat.fillgmat(cell) |
|---|
| 1676 | ast = np.sqrt(np.diag(G)) |
|---|
| 1677 | GS = G/np.outer(ast,ast) |
|---|
| 1678 | pFile.write('\n Magnetic Moments:\n') #add magnitude & angle, etc.? TBD |
|---|
| 1679 | line = ' name Mx My Mz |Mag|' |
|---|
| 1680 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 1681 | cmx = cx+4 |
|---|
| 1682 | AtInfo = dict(zip(General['AtomTypes'],General['Lande g'])) |
|---|
| 1683 | pFile.write(line+'\n') |
|---|
| 1684 | pFile.write(135*'-'+'\n') |
|---|
| 1685 | fmt = {0:'%7s',ct:'%7s',cmx:'%10.3f',cmx+1:'%10.3f',cmx+2:'%10.3f'} |
|---|
| 1686 | noFXsig = {cmx:[10*' ','%10s'],cmx+1:[10*' ','%10s'],cmx+2:[10*' ','%10s']} |
|---|
| 1687 | for i,at in enumerate(Atoms): |
|---|
| 1688 | if AtInfo[at[ct]]: |
|---|
| 1689 | name = fmt[0]%(at[ct-1])+fmt[1]%(at[ct])+':' |
|---|
| 1690 | valstr = ' values:' |
|---|
| 1691 | sigstr = ' sig :' |
|---|
| 1692 | for ind in range(cmx,cmx+3): |
|---|
| 1693 | sigind = str(i)+':'+str(ind) |
|---|
| 1694 | valstr += fmt[ind]%(at[ind]) |
|---|
| 1695 | if sigind in atomsSig: |
|---|
| 1696 | sigstr += fmt[ind]%(atomsSig[sigind]) |
|---|
| 1697 | else: |
|---|
| 1698 | sigstr += noFXsig[ind][1]%(noFXsig[ind][0]) |
|---|
| 1699 | mag = np.array(at[cmx:cmx+3]) |
|---|
| 1700 | Mag = np.sqrt(np.inner(mag,np.inner(mag,GS))) |
|---|
| 1701 | valstr += '%10.3f'%Mag |
|---|
| 1702 | sigstr += 10*' ' |
|---|
| 1703 | pFile.write(name+'\n') |
|---|
| 1704 | pFile.write(valstr+'\n') |
|---|
| 1705 | pFile.write(sigstr+'\n') |
|---|
| 1706 | |
|---|
| 1707 | def PrintWavesAndSig(General,Atoms,wavesSig): |
|---|
| 1708 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 1709 | pFile.write('\n Modulation waves\n') |
|---|
| 1710 | names = {'Sfrac':['Fsin','Fcos','Fzero','Fwid'],'Spos':['Xsin','Ysin','Zsin','Xcos','Ycos','Zcos','Tmin','Tmax','Xmax','Ymax','Zmax'], |
|---|
| 1711 | 'Sadp':['U11sin','U22sin','U33sin','U12sin','U13sin','U23sin','U11cos','U22cos', |
|---|
| 1712 | 'U33cos','U12cos','U13cos','U23cos'],'Smag':['MXsin','MYsin','MZsin','MXcos','MYcos','MZcos']} |
|---|
| 1713 | pFile.write(135*'-'+'\n') |
|---|
| 1714 | for i,at in enumerate(Atoms): |
|---|
| 1715 | AtomSS = at[-1]['SS1'] |
|---|
| 1716 | for Stype in ['Sfrac','Spos','Sadp','Smag']: |
|---|
| 1717 | Waves = AtomSS[Stype] |
|---|
| 1718 | if len(Waves) > 1: |
|---|
| 1719 | waveType = Waves[0] |
|---|
| 1720 | else: |
|---|
| 1721 | continue |
|---|
| 1722 | if len(Waves): |
|---|
| 1723 | pFile.write(' atom: %s, site sym: %s, type: %s wave type: %s:\n'% |
|---|
| 1724 | (at[ct-1],at[cs],Stype,waveType)) |
|---|
| 1725 | for iw,wave in enumerate(Waves[1:]): |
|---|
| 1726 | stiw = ':'+str(i)+':'+str(iw) |
|---|
| 1727 | namstr = ' names :' |
|---|
| 1728 | valstr = ' values:' |
|---|
| 1729 | sigstr = ' esds :' |
|---|
| 1730 | if Stype == 'Spos': |
|---|
| 1731 | nt = 6 |
|---|
| 1732 | ot = 0 |
|---|
| 1733 | if waveType in ['ZigZag','Block',] and not iw: |
|---|
| 1734 | nt = 5 |
|---|
| 1735 | ot = 6 |
|---|
| 1736 | for j in range(nt): |
|---|
| 1737 | name = names['Spos'][j+ot] |
|---|
| 1738 | namstr += '%12s'%(name) |
|---|
| 1739 | valstr += '%12.4f'%(wave[0][j]) |
|---|
| 1740 | if name+stiw in wavesSig: |
|---|
| 1741 | sigstr += '%12.4f'%(wavesSig[name+stiw]) |
|---|
| 1742 | else: |
|---|
| 1743 | sigstr += 12*' ' |
|---|
| 1744 | elif Stype == 'Sfrac': |
|---|
| 1745 | ot = 0 |
|---|
| 1746 | if 'Crenel' in waveType and not iw: |
|---|
| 1747 | ot = 2 |
|---|
| 1748 | for j in range(2): |
|---|
| 1749 | name = names['Sfrac'][j+ot] |
|---|
| 1750 | namstr += '%12s'%(names['Sfrac'][j+ot]) |
|---|
| 1751 | valstr += '%12.4f'%(wave[0][j]) |
|---|
| 1752 | if name+stiw in wavesSig: |
|---|
| 1753 | sigstr += '%12.4f'%(wavesSig[name+stiw]) |
|---|
| 1754 | else: |
|---|
| 1755 | sigstr += 12*' ' |
|---|
| 1756 | elif Stype == 'Sadp': |
|---|
| 1757 | for j in range(12): |
|---|
| 1758 | name = names['Sadp'][j] |
|---|
| 1759 | namstr += '%10s'%(names['Sadp'][j]) |
|---|
| 1760 | valstr += '%10.6f'%(wave[0][j]) |
|---|
| 1761 | if name+stiw in wavesSig: |
|---|
| 1762 | sigstr += '%10.6f'%(wavesSig[name+stiw]) |
|---|
| 1763 | else: |
|---|
| 1764 | sigstr += 10*' ' |
|---|
| 1765 | elif Stype == 'Smag': |
|---|
| 1766 | for j in range(6): |
|---|
| 1767 | name = names['Smag'][j] |
|---|
| 1768 | namstr += '%12s'%(names['Smag'][j]) |
|---|
| 1769 | valstr += '%12.4f'%(wave[0][j]) |
|---|
| 1770 | if name+stiw in wavesSig: |
|---|
| 1771 | sigstr += '%12.4f'%(wavesSig[name+stiw]) |
|---|
| 1772 | else: |
|---|
| 1773 | sigstr += 12*' ' |
|---|
| 1774 | |
|---|
| 1775 | pFile.write(namstr+'\n') |
|---|
| 1776 | pFile.write(valstr+'\n') |
|---|
| 1777 | pFile.write(sigstr+'\n') |
|---|
| 1778 | |
|---|
| 1779 | |
|---|
| 1780 | def PrintRBObjPOAndSig(rbfx,rbsx): |
|---|
| 1781 | namstr = ' names :' |
|---|
| 1782 | valstr = ' values:' |
|---|
| 1783 | sigstr = ' esds :' |
|---|
| 1784 | for i,px in enumerate(['Px:','Py:','Pz:']): |
|---|
| 1785 | name = pfx+rbfx+px+rbsx |
|---|
| 1786 | namstr += '%12s'%('Pos '+px[1]) |
|---|
| 1787 | valstr += '%12.5f'%(parmDict[name]) |
|---|
| 1788 | if name in sigDict: |
|---|
| 1789 | sigstr += '%12.5f'%(sigDict[name]) |
|---|
| 1790 | else: |
|---|
| 1791 | sigstr += 12*' ' |
|---|
| 1792 | for i,po in enumerate(['Oa:','Oi:','Oj:','Ok:']): |
|---|
| 1793 | name = pfx+rbfx+po+rbsx |
|---|
| 1794 | namstr += '%12s'%('Ori '+po[1]) |
|---|
| 1795 | valstr += '%12.5f'%(parmDict[name]) |
|---|
| 1796 | if name in sigDict: |
|---|
| 1797 | sigstr += '%12.5f'%(sigDict[name]) |
|---|
| 1798 | else: |
|---|
| 1799 | sigstr += 12*' ' |
|---|
| 1800 | pFile.write(namstr+'\n') |
|---|
| 1801 | pFile.write(valstr+'\n') |
|---|
| 1802 | pFile.write(sigstr+'\n') |
|---|
| 1803 | |
|---|
| 1804 | def PrintRBObjTLSAndSig(rbfx,rbsx,TLS): |
|---|
| 1805 | namstr = ' names :' |
|---|
| 1806 | valstr = ' values:' |
|---|
| 1807 | sigstr = ' esds :' |
|---|
| 1808 | if 'N' not in TLS: |
|---|
| 1809 | pFile.write(' Thermal motion:\n') |
|---|
| 1810 | if 'T' in TLS: |
|---|
| 1811 | for i,pt in enumerate(['T11:','T22:','T33:','T12:','T13:','T23:']): |
|---|
| 1812 | name = pfx+rbfx+pt+rbsx |
|---|
| 1813 | namstr += '%12s'%(pt[:3]) |
|---|
| 1814 | valstr += '%12.5f'%(parmDict[name]) |
|---|
| 1815 | if name in sigDict: |
|---|
| 1816 | sigstr += '%12.5f'%(sigDict[name]) |
|---|
| 1817 | else: |
|---|
| 1818 | sigstr += 12*' ' |
|---|
| 1819 | pFile.write(namstr+'\n') |
|---|
| 1820 | pFile.write(valstr+'\n') |
|---|
| 1821 | pFile.write(sigstr+'\n') |
|---|
| 1822 | if 'L' in TLS: |
|---|
| 1823 | namstr = ' names :' |
|---|
| 1824 | valstr = ' values:' |
|---|
| 1825 | sigstr = ' esds :' |
|---|
| 1826 | for i,pt in enumerate(['L11:','L22:','L33:','L12:','L13:','L23:']): |
|---|
| 1827 | name = pfx+rbfx+pt+rbsx |
|---|
| 1828 | namstr += '%12s'%(pt[:3]) |
|---|
| 1829 | valstr += '%12.3f'%(parmDict[name]) |
|---|
| 1830 | if name in sigDict: |
|---|
| 1831 | sigstr += '%12.3f'%(sigDict[name]) |
|---|
| 1832 | else: |
|---|
| 1833 | sigstr += 12*' ' |
|---|
| 1834 | pFile.write(namstr+'\n') |
|---|
| 1835 | pFile.write(valstr+'\n') |
|---|
| 1836 | pFile.write(sigstr+'\n') |
|---|
| 1837 | if 'S' in TLS: |
|---|
| 1838 | namstr = ' names :' |
|---|
| 1839 | valstr = ' values:' |
|---|
| 1840 | sigstr = ' esds :' |
|---|
| 1841 | for i,pt in enumerate(['S12:','S13:','S21:','S23:','S31:','S32:','SAA:','SBB:']): |
|---|
| 1842 | name = pfx+rbfx+pt+rbsx |
|---|
| 1843 | namstr += '%12s'%(pt[:3]) |
|---|
| 1844 | valstr += '%12.4f'%(parmDict[name]) |
|---|
| 1845 | if name in sigDict: |
|---|
| 1846 | sigstr += '%12.4f'%(sigDict[name]) |
|---|
| 1847 | else: |
|---|
| 1848 | sigstr += 12*' ' |
|---|
| 1849 | pFile.write(namstr+'\n') |
|---|
| 1850 | pFile.write(valstr+'\n') |
|---|
| 1851 | pFile.write(sigstr+'\n') |
|---|
| 1852 | if 'U' in TLS: |
|---|
| 1853 | name = pfx+rbfx+'U:'+rbsx |
|---|
| 1854 | namstr = ' names :'+'%12s'%('Uiso') |
|---|
| 1855 | valstr = ' values:'+'%12.5f'%(parmDict[name]) |
|---|
| 1856 | if name in sigDict: |
|---|
| 1857 | sigstr = ' esds :'+'%12.5f'%(sigDict[name]) |
|---|
| 1858 | else: |
|---|
| 1859 | sigstr = ' esds :'+12*' ' |
|---|
| 1860 | pFile.write(namstr+'\n') |
|---|
| 1861 | pFile.write(valstr+'\n') |
|---|
| 1862 | pFile.write(sigstr+'\n') |
|---|
| 1863 | |
|---|
| 1864 | def PrintRBObjTorAndSig(rbsx): |
|---|
| 1865 | namstr = ' names :' |
|---|
| 1866 | valstr = ' values:' |
|---|
| 1867 | sigstr = ' esds :' |
|---|
| 1868 | nTors = len(RBObj['Torsions']) |
|---|
| 1869 | if nTors: |
|---|
| 1870 | pFile.write(' Torsions:\n') |
|---|
| 1871 | for it in range(nTors): |
|---|
| 1872 | name = pfx+'RBRTr;'+str(it)+':'+rbsx |
|---|
| 1873 | namstr += '%12s'%('Tor'+str(it)) |
|---|
| 1874 | valstr += '%12.4f'%(parmDict[name]) |
|---|
| 1875 | if name in sigDict: |
|---|
| 1876 | sigstr += '%12.4f'%(sigDict[name]) |
|---|
| 1877 | pFile.write(namstr+'\n') |
|---|
| 1878 | pFile.write(valstr+'\n') |
|---|
| 1879 | pFile.write(sigstr+'\n') |
|---|
| 1880 | |
|---|
| 1881 | def PrintSHtextureAndSig(textureData,SHtextureSig): |
|---|
| 1882 | pFile.write('\n Spherical harmonics texture: Order: %d\n'%textureData['Order']) |
|---|
| 1883 | names = ['omega','chi','phi'] |
|---|
| 1884 | namstr = ' names :' |
|---|
| 1885 | ptstr = ' values:' |
|---|
| 1886 | sigstr = ' esds :' |
|---|
| 1887 | for name in names: |
|---|
| 1888 | namstr += '%12s'%(name) |
|---|
| 1889 | ptstr += '%12.3f'%(textureData['Sample '+name][1]) |
|---|
| 1890 | if 'Sample '+name in SHtextureSig: |
|---|
| 1891 | sigstr += '%12.3f'%(SHtextureSig['Sample '+name]) |
|---|
| 1892 | else: |
|---|
| 1893 | sigstr += 12*' ' |
|---|
| 1894 | pFile.write(namstr+'\n') |
|---|
| 1895 | pFile.write(ptstr+'\n') |
|---|
| 1896 | pFile.write(sigstr+'\n') |
|---|
| 1897 | pFile.write('\n Texture coefficients:\n') |
|---|
| 1898 | SHcoeff = textureData['SH Coeff'][1] |
|---|
| 1899 | SHkeys = list(SHcoeff.keys()) |
|---|
| 1900 | nCoeff = len(SHcoeff) |
|---|
| 1901 | nBlock = nCoeff//10+1 |
|---|
| 1902 | iBeg = 0 |
|---|
| 1903 | iFin = min(iBeg+10,nCoeff) |
|---|
| 1904 | for block in range(nBlock): |
|---|
| 1905 | namstr = ' names :' |
|---|
| 1906 | ptstr = ' values:' |
|---|
| 1907 | sigstr = ' esds :' |
|---|
| 1908 | for name in SHkeys[iBeg:iFin]: |
|---|
| 1909 | namstr += '%12s'%(name) |
|---|
| 1910 | ptstr += '%12.3f'%(SHcoeff[name]) |
|---|
| 1911 | if name in SHtextureSig: |
|---|
| 1912 | sigstr += '%12.3f'%(SHtextureSig[name]) |
|---|
| 1913 | else: |
|---|
| 1914 | sigstr += 12*' ' |
|---|
| 1915 | pFile.write(namstr+'\n') |
|---|
| 1916 | pFile.write(ptstr+'\n') |
|---|
| 1917 | pFile.write(sigstr+'\n') |
|---|
| 1918 | iBeg += 10 |
|---|
| 1919 | iFin = min(iBeg+10,nCoeff) |
|---|
| 1920 | |
|---|
| 1921 | ########################################################################## |
|---|
| 1922 | # SetPhaseData starts here |
|---|
| 1923 | pFile.write('\n Phases:\n') |
|---|
| 1924 | for phase in Phases: |
|---|
| 1925 | pFile.write(' Result for phase: %s\n'%phase) |
|---|
| 1926 | pFile.write(135*'='+'\n') |
|---|
| 1927 | Phase = Phases[phase] |
|---|
| 1928 | General = Phase['General'] |
|---|
| 1929 | SGData = General['SGData'] |
|---|
| 1930 | Atoms = Phase['Atoms'] |
|---|
| 1931 | AtLookup = [] |
|---|
| 1932 | if Atoms and not General.get('doPawley'): |
|---|
| 1933 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 1934 | AtLookup = G2mth.FillAtomLookUp(Atoms,cia+8) |
|---|
| 1935 | cell = General['Cell'] |
|---|
| 1936 | pId = Phase['pId'] |
|---|
| 1937 | pfx = str(pId)+'::' |
|---|
| 1938 | if cell[0]: |
|---|
| 1939 | A,sigA = cellFill(pfx,SGData,parmDict,sigDict) |
|---|
| 1940 | cellSig = getCellEsd(pfx,SGData,A,covData) #includes sigVol |
|---|
| 1941 | pFile.write(' Reciprocal metric tensor: \n') |
|---|
| 1942 | ptfmt = "%15.9f" |
|---|
| 1943 | names = ['A11','A22','A33','A12','A13','A23'] |
|---|
| 1944 | namstr = ' names :' |
|---|
| 1945 | ptstr = ' values:' |
|---|
| 1946 | sigstr = ' esds :' |
|---|
| 1947 | for name,a,siga in zip(names,A,sigA): |
|---|
| 1948 | namstr += '%15s'%(name) |
|---|
| 1949 | ptstr += ptfmt%(a) |
|---|
| 1950 | if siga: |
|---|
| 1951 | sigstr += ptfmt%(siga) |
|---|
| 1952 | else: |
|---|
| 1953 | sigstr += 15*' ' |
|---|
| 1954 | pFile.write(namstr+'\n') |
|---|
| 1955 | pFile.write(ptstr+'\n') |
|---|
| 1956 | pFile.write(sigstr+'\n') |
|---|
| 1957 | cell[1:7] = G2lat.A2cell(A) |
|---|
| 1958 | cell[7] = G2lat.calc_V(A) |
|---|
| 1959 | pFile.write(' New unit cell:\n') |
|---|
| 1960 | ptfmt = ["%12.6f","%12.6f","%12.6f","%12.4f","%12.4f","%12.4f","%12.3f"] |
|---|
| 1961 | names = ['a','b','c','alpha','beta','gamma','Volume'] |
|---|
| 1962 | namstr = ' names :' |
|---|
| 1963 | ptstr = ' values:' |
|---|
| 1964 | sigstr = ' esds :' |
|---|
| 1965 | for name,fmt,a,siga in zip(names,ptfmt,cell[1:8],cellSig): |
|---|
| 1966 | namstr += '%12s'%(name) |
|---|
| 1967 | ptstr += fmt%(a) |
|---|
| 1968 | if siga: |
|---|
| 1969 | sigstr += fmt%(siga) |
|---|
| 1970 | else: |
|---|
| 1971 | sigstr += 12*' ' |
|---|
| 1972 | pFile.write(namstr+'\n') |
|---|
| 1973 | pFile.write(ptstr+'\n') |
|---|
| 1974 | pFile.write(sigstr+'\n') |
|---|
| 1975 | ik = 6 #for Pawley stuff below |
|---|
| 1976 | if General.get('Modulated',False): |
|---|
| 1977 | ik = 7 |
|---|
| 1978 | Vec,vRef,maxH = General['SuperVec'] |
|---|
| 1979 | if vRef: |
|---|
| 1980 | pFile.write(' New modulation vector:\n') |
|---|
| 1981 | namstr = ' names :' |
|---|
| 1982 | ptstr = ' values:' |
|---|
| 1983 | sigstr = ' esds :' |
|---|
| 1984 | for var in ['mV0','mV1','mV2']: |
|---|
| 1985 | namstr += '%12s'%(pfx+var) |
|---|
| 1986 | ptstr += '%12.6f'%(parmDict[pfx+var]) |
|---|
| 1987 | if pfx+var in sigDict: |
|---|
| 1988 | sigstr += '%12.6f'%(sigDict[pfx+var]) |
|---|
| 1989 | else: |
|---|
| 1990 | sigstr += 12*' ' |
|---|
| 1991 | pFile.write(namstr+'\n') |
|---|
| 1992 | pFile.write(ptstr+'\n') |
|---|
| 1993 | pFile.write(sigstr+'\n') |
|---|
| 1994 | |
|---|
| 1995 | General['Mass'] = 0. |
|---|
| 1996 | if Phase['General'].get('doPawley'): |
|---|
| 1997 | pawleyRef = Phase['Pawley ref'] |
|---|
| 1998 | for i,refl in enumerate(pawleyRef): |
|---|
| 1999 | key = pfx+'PWLref:'+str(i) |
|---|
| 2000 | refl[ik] = parmDict[key] |
|---|
| 2001 | if key in sigDict: |
|---|
| 2002 | refl[ik+1] = sigDict[key] |
|---|
| 2003 | else: |
|---|
| 2004 | refl[ik+1] = 0 |
|---|
| 2005 | else: |
|---|
| 2006 | VRBIds = RBIds['Vector'] |
|---|
| 2007 | RRBIds = RBIds['Residue'] |
|---|
| 2008 | RBModels = Phase['RBModels'] |
|---|
| 2009 | for irb,RBObj in enumerate(RBModels.get('Vector',[])): |
|---|
| 2010 | jrb = VRBIds.index(RBObj['RBId']) |
|---|
| 2011 | rbsx = str(irb)+':'+str(jrb) |
|---|
| 2012 | pFile.write(' Vector rigid body parameters:\n') |
|---|
| 2013 | PrintRBObjPOAndSig('RBV',rbsx) |
|---|
| 2014 | PrintRBObjTLSAndSig('RBV',rbsx,RBObj['ThermalMotion'][0]) |
|---|
| 2015 | for irb,RBObj in enumerate(RBModels.get('Residue',[])): |
|---|
| 2016 | jrb = RRBIds.index(RBObj['RBId']) |
|---|
| 2017 | rbsx = str(irb)+':'+str(jrb) |
|---|
| 2018 | pFile.write(' Residue rigid body parameters:\n') |
|---|
| 2019 | PrintRBObjPOAndSig('RBR',rbsx) |
|---|
| 2020 | PrintRBObjTLSAndSig('RBR',rbsx,RBObj['ThermalMotion'][0]) |
|---|
| 2021 | PrintRBObjTorAndSig(rbsx) |
|---|
| 2022 | atomsSig = {} |
|---|
| 2023 | wavesSig = {} |
|---|
| 2024 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 2025 | for i,at in enumerate(Atoms): |
|---|
| 2026 | names = {cx:pfx+'Ax:'+str(i),cx+1:pfx+'Ay:'+str(i),cx+2:pfx+'Az:'+str(i),cx+3:pfx+'Afrac:'+str(i), |
|---|
| 2027 | cia+1:pfx+'AUiso:'+str(i),cia+2:pfx+'AU11:'+str(i),cia+3:pfx+'AU22:'+str(i),cia+4:pfx+'AU33:'+str(i), |
|---|
| 2028 | cia+5:pfx+'AU12:'+str(i),cia+6:pfx+'AU13:'+str(i),cia+7:pfx+'AU23:'+str(i), |
|---|
| 2029 | cx+4:pfx+'AMx:'+str(i),cx+5:pfx+'AMy:'+str(i),cx+6:pfx+'AMz:'+str(i)} |
|---|
| 2030 | for ind in range(cx,cx+4): |
|---|
| 2031 | at[ind] = parmDict[names[ind]] |
|---|
| 2032 | if ind in range(cx,cx+3): |
|---|
| 2033 | name = names[ind].replace('A','dA') |
|---|
| 2034 | else: |
|---|
| 2035 | name = names[ind] |
|---|
| 2036 | if name in sigDict: |
|---|
| 2037 | atomsSig[str(i)+':'+str(ind)] = sigDict[name] |
|---|
| 2038 | if at[cia] == 'I': |
|---|
| 2039 | at[cia+1] = parmDict[names[cia+1]] |
|---|
| 2040 | if names[cia+1] in sigDict: |
|---|
| 2041 | atomsSig['%d:%d'%(i,cia+1)] = sigDict[names[cia+1]] |
|---|
| 2042 | else: |
|---|
| 2043 | for ind in range(cia+2,cia+8): |
|---|
| 2044 | at[ind] = parmDict[names[ind]] |
|---|
| 2045 | if names[ind] in sigDict: |
|---|
| 2046 | atomsSig[str(i)+':'+str(ind)] = sigDict[names[ind]] |
|---|
| 2047 | if General['Type'] == 'magnetic': |
|---|
| 2048 | for ind in range(cx+4,cx+7): |
|---|
| 2049 | at[ind] = parmDict[names[ind]] |
|---|
| 2050 | if names[ind] in sigDict: |
|---|
| 2051 | atomsSig[str(i)+':'+str(ind)] = sigDict[names[ind]] |
|---|
| 2052 | ind = General['AtomTypes'].index(at[ct]) |
|---|
| 2053 | General['Mass'] += General['AtomMass'][ind]*at[cx+3]*at[cx+5] |
|---|
| 2054 | if General.get('Modulated',False): |
|---|
| 2055 | AtomSS = at[-1]['SS1'] |
|---|
| 2056 | for Stype in ['Sfrac','Spos','Sadp','Smag']: |
|---|
| 2057 | Waves = AtomSS[Stype] |
|---|
| 2058 | if len(Waves): |
|---|
| 2059 | waveType = Waves[0] |
|---|
| 2060 | else: |
|---|
| 2061 | continue |
|---|
| 2062 | for iw,wave in enumerate(Waves[1:]): |
|---|
| 2063 | stiw = str(i)+':'+str(iw) |
|---|
| 2064 | if Stype == 'Spos': |
|---|
| 2065 | if waveType in ['ZigZag','Block',] and not iw: |
|---|
| 2066 | names = ['Tmin:'+stiw,'Tmax:'+stiw,'Xmax:'+stiw,'Ymax:'+stiw,'Zmax:'+stiw] |
|---|
| 2067 | else: |
|---|
| 2068 | names = ['Xsin:'+stiw,'Ysin:'+stiw,'Zsin:'+stiw, |
|---|
| 2069 | 'Xcos:'+stiw,'Ycos:'+stiw,'Zcos:'+stiw] |
|---|
| 2070 | elif Stype == 'Sadp': |
|---|
| 2071 | names = ['U11sin:'+stiw,'U22sin:'+stiw,'U33sin:'+stiw, |
|---|
| 2072 | 'U12sin:'+stiw,'U13sin:'+stiw,'U23sin:'+stiw, |
|---|
| 2073 | 'U11cos:'+stiw,'U22cos:'+stiw,'U33cos:'+stiw, |
|---|
| 2074 | 'U12cos:'+stiw,'U13cos:'+stiw,'U23cos:'+stiw] |
|---|
| 2075 | elif Stype == 'Sfrac': |
|---|
| 2076 | if 'Crenel' in waveType and not iw: |
|---|
| 2077 | names = ['Fzero:'+stiw,'Fwid:'+stiw] |
|---|
| 2078 | else: |
|---|
| 2079 | names = ['Fsin:'+stiw,'Fcos:'+stiw] |
|---|
| 2080 | elif Stype == 'Smag': |
|---|
| 2081 | names = ['MXsin:'+stiw,'MYsin:'+stiw,'MZsin:'+stiw, |
|---|
| 2082 | 'MXcos:'+stiw,'MYcos:'+stiw,'MZcos:'+stiw] |
|---|
| 2083 | for iname,name in enumerate(names): |
|---|
| 2084 | AtomSS[Stype][iw+1][0][iname] = parmDict[pfx+name] |
|---|
| 2085 | if pfx+name in sigDict: |
|---|
| 2086 | wavesSig[name] = sigDict[pfx+name] |
|---|
| 2087 | |
|---|
| 2088 | PrintAtomsAndSig(General,Atoms,atomsSig) |
|---|
| 2089 | if General['Type'] == 'magnetic': |
|---|
| 2090 | PrintMomentsAndSig(General,Atoms,atomsSig) |
|---|
| 2091 | if General.get('Modulated',False): |
|---|
| 2092 | PrintWavesAndSig(General,Atoms,wavesSig) |
|---|
| 2093 | |
|---|
| 2094 | density = G2mth.getDensity(General)[0] |
|---|
| 2095 | pFile.write('\n Density: %f.4 g/cm**3\n'%density) |
|---|
| 2096 | |
|---|
| 2097 | |
|---|
| 2098 | textureData = General['SH Texture'] |
|---|
| 2099 | if textureData['Order']: |
|---|
| 2100 | SHtextureSig = {} |
|---|
| 2101 | for name in ['omega','chi','phi']: |
|---|
| 2102 | aname = pfx+'SH '+name |
|---|
| 2103 | textureData['Sample '+name][1] = parmDict[aname] |
|---|
| 2104 | if aname in sigDict: |
|---|
| 2105 | SHtextureSig['Sample '+name] = sigDict[aname] |
|---|
| 2106 | for name in textureData['SH Coeff'][1]: |
|---|
| 2107 | aname = pfx+name |
|---|
| 2108 | textureData['SH Coeff'][1][name] = parmDict[aname] |
|---|
| 2109 | if aname in sigDict: |
|---|
| 2110 | SHtextureSig[name] = sigDict[aname] |
|---|
| 2111 | PrintSHtextureAndSig(textureData,SHtextureSig) |
|---|
| 2112 | if phase in RestraintDict and not Phase['General'].get('doPawley'): |
|---|
| 2113 | PrintRestraints(cell[1:7],SGData,General['AtomPtrs'],Atoms,AtLookup, |
|---|
| 2114 | textureData,RestraintDict[phase],pFile) |
|---|
| 2115 | |
|---|
| 2116 | ################################################################################ |
|---|
| 2117 | ##### Histogram & Phase data |
|---|
| 2118 | ################################################################################ |
|---|
| 2119 | |
|---|
| 2120 | def GetHistogramPhaseData(Phases,Histograms,Print=True,pFile=None,resetRefList=True): |
|---|
| 2121 | '''Loads the HAP histogram/phase information into dicts |
|---|
| 2122 | |
|---|
| 2123 | :param dict Phases: phase information |
|---|
| 2124 | :param dict Histograms: Histogram information |
|---|
| 2125 | :param bool Print: prints information as it is read |
|---|
| 2126 | :param file pFile: file object to print to (the default, None causes printing to the console) |
|---|
| 2127 | :param bool resetRefList: Should the contents of the Reflection List be initialized |
|---|
| 2128 | on loading. The default, True, initializes the Reflection List as it is loaded. |
|---|
| 2129 | |
|---|
| 2130 | :returns: (hapVary,hapDict,controlDict) |
|---|
| 2131 | * hapVary: list of refined variables |
|---|
| 2132 | * hapDict: dict with refined variables and their values |
|---|
| 2133 | * controlDict: dict with fixed parameters |
|---|
| 2134 | ''' |
|---|
| 2135 | |
|---|
| 2136 | def PrintSize(hapData): |
|---|
| 2137 | if hapData[0] in ['isotropic','uniaxial']: |
|---|
| 2138 | line = '\n Size model : %9s'%(hapData[0]) |
|---|
| 2139 | line += ' equatorial:'+'%12.3f'%(hapData[1][0])+' Refine? '+str(hapData[2][0]) |
|---|
| 2140 | if hapData[0] == 'uniaxial': |
|---|
| 2141 | line += ' axial:'+'%12.3f'%(hapData[1][1])+' Refine? '+str(hapData[2][1]) |
|---|
| 2142 | line += '\n\t LG mixing coeff.: %12.4f'%(hapData[1][2])+' Refine? '+str(hapData[2][2]) |
|---|
| 2143 | pFile.write(line+'\n') |
|---|
| 2144 | else: |
|---|
| 2145 | pFile.write('\n Size model : %s\n\t LG mixing coeff.:%12.4f Refine? %s\n'% |
|---|
| 2146 | (hapData[0],hapData[1][2],hapData[2][2])) |
|---|
| 2147 | Snames = ['S11','S22','S33','S12','S13','S23'] |
|---|
| 2148 | ptlbls = ' names :' |
|---|
| 2149 | ptstr = ' values:' |
|---|
| 2150 | varstr = ' refine:' |
|---|
| 2151 | for i,name in enumerate(Snames): |
|---|
| 2152 | ptlbls += '%12s' % (name) |
|---|
| 2153 | ptstr += '%12.3f' % (hapData[4][i]) |
|---|
| 2154 | varstr += '%12s' % (str(hapData[5][i])) |
|---|
| 2155 | pFile.write(ptlbls+'\n') |
|---|
| 2156 | pFile.write(ptstr+'\n') |
|---|
| 2157 | pFile.write(varstr+'\n') |
|---|
| 2158 | |
|---|
| 2159 | def PrintMuStrain(hapData,SGData): |
|---|
| 2160 | if hapData[0] in ['isotropic','uniaxial']: |
|---|
| 2161 | line = '\n Mustrain model: %9s'%(hapData[0]) |
|---|
| 2162 | line += ' equatorial:'+'%12.1f'%(hapData[1][0])+' Refine? '+str(hapData[2][0]) |
|---|
| 2163 | if hapData[0] == 'uniaxial': |
|---|
| 2164 | line += ' axial:'+'%12.1f'%(hapData[1][1])+' Refine? '+str(hapData[2][1]) |
|---|
| 2165 | line +='\n\t LG mixing coeff.:%12.4f'%(hapData[1][2])+' Refine? '+str(hapData[2][2]) |
|---|
| 2166 | pFile.write(line+'\n') |
|---|
| 2167 | else: |
|---|
| 2168 | pFile.write('\n Mustrain model: %s\n\t LG mixing coeff.:%12.4f Refine? %s\n'% |
|---|
| 2169 | (hapData[0],hapData[1][2],hapData[2][2])) |
|---|
| 2170 | Snames = G2spc.MustrainNames(SGData) |
|---|
| 2171 | ptlbls = ' names :' |
|---|
| 2172 | ptstr = ' values:' |
|---|
| 2173 | varstr = ' refine:' |
|---|
| 2174 | for i,name in enumerate(Snames): |
|---|
| 2175 | ptlbls += '%12s' % (name) |
|---|
| 2176 | ptstr += '%12.1f' % (hapData[4][i]) |
|---|
| 2177 | varstr += '%12s' % (str(hapData[5][i])) |
|---|
| 2178 | pFile.write(ptlbls+'\n') |
|---|
| 2179 | pFile.write(ptstr+'\n') |
|---|
| 2180 | pFile.write(varstr+'\n') |
|---|
| 2181 | |
|---|
| 2182 | def PrintHStrain(hapData,SGData): |
|---|
| 2183 | pFile.write('\n Hydrostatic/elastic strain:\n') |
|---|
| 2184 | Hsnames = G2spc.HStrainNames(SGData) |
|---|
| 2185 | ptlbls = ' names :' |
|---|
| 2186 | ptstr = ' values:' |
|---|
| 2187 | varstr = ' refine:' |
|---|
| 2188 | for i,name in enumerate(Hsnames): |
|---|
| 2189 | ptlbls += '%12s' % (name) |
|---|
| 2190 | ptstr += '%12.4g' % (hapData[0][i]) |
|---|
| 2191 | varstr += '%12s' % (str(hapData[1][i])) |
|---|
| 2192 | pFile.write(ptlbls+'\n') |
|---|
| 2193 | pFile.write(ptstr+'\n') |
|---|
| 2194 | pFile.write(varstr+'\n') |
|---|
| 2195 | |
|---|
| 2196 | def PrintSHPO(hapData): |
|---|
| 2197 | pFile.write('\n Spherical harmonics preferred orientation: Order: %d Refine? %s\n'%(hapData[4],hapData[2])) |
|---|
| 2198 | ptlbls = ' names :' |
|---|
| 2199 | ptstr = ' values:' |
|---|
| 2200 | for item in hapData[5]: |
|---|
| 2201 | ptlbls += '%12s'%(item) |
|---|
| 2202 | ptstr += '%12.3f'%(hapData[5][item]) |
|---|
| 2203 | pFile.write(ptlbls+'\n') |
|---|
| 2204 | pFile.write(ptstr+'\n') |
|---|
| 2205 | |
|---|
| 2206 | def PrintBabinet(hapData): |
|---|
| 2207 | pFile.write('\n Babinet form factor modification:\n') |
|---|
| 2208 | ptlbls = ' names :' |
|---|
| 2209 | ptstr = ' values:' |
|---|
| 2210 | varstr = ' refine:' |
|---|
| 2211 | for name in ['BabA','BabU']: |
|---|
| 2212 | ptlbls += '%12s' % (name) |
|---|
| 2213 | ptstr += '%12.6f' % (hapData[name][0]) |
|---|
| 2214 | varstr += '%12s' % (str(hapData[name][1])) |
|---|
| 2215 | pFile.write(ptlbls+'\n') |
|---|
| 2216 | pFile.write(ptstr+'\n') |
|---|
| 2217 | pFile.write(varstr+'\n') |
|---|
| 2218 | |
|---|
| 2219 | hapDict = {} |
|---|
| 2220 | hapVary = [] |
|---|
| 2221 | controlDict = {} |
|---|
| 2222 | |
|---|
| 2223 | for phase in Phases: |
|---|
| 2224 | HistoPhase = Phases[phase]['Histograms'] |
|---|
| 2225 | SGData = Phases[phase]['General']['SGData'] |
|---|
| 2226 | cell = Phases[phase]['General']['Cell'][1:7] |
|---|
| 2227 | A = G2lat.cell2A(cell) |
|---|
| 2228 | if Phases[phase]['General'].get('Modulated',False): |
|---|
| 2229 | SSGData = Phases[phase]['General']['SSGData'] |
|---|
| 2230 | Vec,x,maxH = Phases[phase]['General']['SuperVec'] |
|---|
| 2231 | pId = Phases[phase]['pId'] |
|---|
| 2232 | histoList = list(HistoPhase.keys()) |
|---|
| 2233 | histoList.sort() |
|---|
| 2234 | for histogram in histoList: |
|---|
| 2235 | try: |
|---|
| 2236 | Histogram = Histograms[histogram] |
|---|
| 2237 | except KeyError: |
|---|
| 2238 | #skip if histogram not included e.g. in a sequential refinement |
|---|
| 2239 | continue |
|---|
| 2240 | if not HistoPhase[histogram]['Use']: #remove previously created & now unused phase reflection list |
|---|
| 2241 | if phase in Histograms[histogram]['Reflection Lists']: |
|---|
| 2242 | del Histograms[histogram]['Reflection Lists'][phase] |
|---|
| 2243 | continue |
|---|
| 2244 | hapData = HistoPhase[histogram] |
|---|
| 2245 | hId = Histogram['hId'] |
|---|
| 2246 | if 'PWDR' in histogram: |
|---|
| 2247 | limits = Histogram['Limits'][1] |
|---|
| 2248 | inst = Histogram['Instrument Parameters'][0] #TODO - grab table here if present |
|---|
| 2249 | if 'C' in inst['Type'][1]: |
|---|
| 2250 | try: |
|---|
| 2251 | wave = inst['Lam'][1] |
|---|
| 2252 | except KeyError: |
|---|
| 2253 | wave = inst['Lam1'][1] |
|---|
| 2254 | dmin = wave/(2.0*sind(limits[1]/2.0)) |
|---|
| 2255 | elif 'T' in inst['Type'][0]: |
|---|
| 2256 | dmin = limits[0]/inst['difC'][1] |
|---|
| 2257 | pfx = str(pId)+':'+str(hId)+':' |
|---|
| 2258 | if Phases[phase]['General']['doPawley']: |
|---|
| 2259 | hapDict[pfx+'LeBail'] = False #Pawley supercedes LeBail |
|---|
| 2260 | hapDict[pfx+'newLeBail'] = True |
|---|
| 2261 | Tmin = G2lat.Dsp2pos(inst,dmin) |
|---|
| 2262 | if 'C' in inst['Type'][1]: |
|---|
| 2263 | limits[1] = min(limits[1],Tmin) |
|---|
| 2264 | else: |
|---|
| 2265 | limits[0] = max(limits[0],Tmin) |
|---|
| 2266 | else: |
|---|
| 2267 | hapDict[pfx+'LeBail'] = hapData.get('LeBail',False) |
|---|
| 2268 | hapDict[pfx+'newLeBail'] = hapData.get('newLeBail',True) |
|---|
| 2269 | if Phases[phase]['General']['Type'] == 'magnetic': |
|---|
| 2270 | dmin = max(dmin,Phases[phase]['General'].get('MagDmin',0.)) |
|---|
| 2271 | for item in ['Scale','Extinction']: |
|---|
| 2272 | hapDict[pfx+item] = hapData[item][0] |
|---|
| 2273 | if hapData[item][1] and not hapDict[pfx+'LeBail']: |
|---|
| 2274 | hapVary.append(pfx+item) |
|---|
| 2275 | names = G2spc.HStrainNames(SGData) |
|---|
| 2276 | HSvals = [] |
|---|
| 2277 | for i,name in enumerate(names): |
|---|
| 2278 | hapDict[pfx+name] = hapData['HStrain'][0][i] |
|---|
| 2279 | HSvals.append(hapDict[pfx+name]) |
|---|
| 2280 | if hapData['HStrain'][1][i]: |
|---|
| 2281 | # if hapData['HStrain'][1][i] and not hapDict[pfx+'LeBail']: |
|---|
| 2282 | hapVary.append(pfx+name) |
|---|
| 2283 | controlDict[pfx+'poType'] = hapData['Pref.Ori.'][0] |
|---|
| 2284 | if hapData['Pref.Ori.'][0] == 'MD': |
|---|
| 2285 | hapDict[pfx+'MD'] = hapData['Pref.Ori.'][1] |
|---|
| 2286 | controlDict[pfx+'MDAxis'] = hapData['Pref.Ori.'][3] |
|---|
| 2287 | if hapData['Pref.Ori.'][2] and not hapDict[pfx+'LeBail']: |
|---|
| 2288 | hapVary.append(pfx+'MD') |
|---|
| 2289 | else: #'SH' spherical harmonics |
|---|
| 2290 | controlDict[pfx+'SHord'] = hapData['Pref.Ori.'][4] |
|---|
| 2291 | controlDict[pfx+'SHncof'] = len(hapData['Pref.Ori.'][5]) |
|---|
| 2292 | controlDict[pfx+'SHnames'] = G2lat.GenSHCoeff(SGData['SGLaue'],'0',controlDict[pfx+'SHord'],False) |
|---|
| 2293 | controlDict[pfx+'SHhkl'] = [] |
|---|
| 2294 | try: #patch for old Pref.Ori. items |
|---|
| 2295 | controlDict[pfx+'SHtoler'] = 0.1 |
|---|
| 2296 | if hapData['Pref.Ori.'][6][0] != '': |
|---|
| 2297 | controlDict[pfx+'SHhkl'] = [eval(a.replace(' ',',')) for a in hapData['Pref.Ori.'][6]] |
|---|
| 2298 | controlDict[pfx+'SHtoler'] = hapData['Pref.Ori.'][7] |
|---|
| 2299 | except IndexError: |
|---|
| 2300 | pass |
|---|
| 2301 | for item in hapData['Pref.Ori.'][5]: |
|---|
| 2302 | hapDict[pfx+item] = hapData['Pref.Ori.'][5][item] |
|---|
| 2303 | if hapData['Pref.Ori.'][2] and not hapDict[pfx+'LeBail']: |
|---|
| 2304 | hapVary.append(pfx+item) |
|---|
| 2305 | for item in ['Mustrain','Size']: |
|---|
| 2306 | controlDict[pfx+item+'Type'] = hapData[item][0] |
|---|
| 2307 | hapDict[pfx+item+';mx'] = hapData[item][1][2] |
|---|
| 2308 | if hapData[item][2][2]: |
|---|
| 2309 | hapVary.append(pfx+item+';mx') |
|---|
| 2310 | if hapData[item][0] in ['isotropic','uniaxial']: |
|---|
| 2311 | hapDict[pfx+item+';i'] = hapData[item][1][0] |
|---|
| 2312 | if hapData[item][2][0]: |
|---|
| 2313 | hapVary.append(pfx+item+';i') |
|---|
| 2314 | if hapData[item][0] == 'uniaxial': |
|---|
| 2315 | controlDict[pfx+item+'Axis'] = hapData[item][3] |
|---|
| 2316 | hapDict[pfx+item+';a'] = hapData[item][1][1] |
|---|
| 2317 | if hapData[item][2][1]: |
|---|
| 2318 | hapVary.append(pfx+item+';a') |
|---|
| 2319 | else: #generalized for mustrain or ellipsoidal for size |
|---|
| 2320 | Nterms = len(hapData[item][4]) |
|---|
| 2321 | if item == 'Mustrain': |
|---|
| 2322 | names = G2spc.MustrainNames(SGData) |
|---|
| 2323 | pwrs = [] |
|---|
| 2324 | for name in names: |
|---|
| 2325 | h,k,l = name[1:] |
|---|
| 2326 | pwrs.append([int(h),int(k),int(l)]) |
|---|
| 2327 | controlDict[pfx+'MuPwrs'] = pwrs |
|---|
| 2328 | for i in range(Nterms): |
|---|
| 2329 | sfx = ';'+str(i) |
|---|
| 2330 | hapDict[pfx+item+sfx] = hapData[item][4][i] |
|---|
| 2331 | if hapData[item][5][i]: |
|---|
| 2332 | hapVary.append(pfx+item+sfx) |
|---|
| 2333 | if Phases[phase]['General']['Type'] != 'magnetic': |
|---|
| 2334 | for bab in ['BabA','BabU']: |
|---|
| 2335 | hapDict[pfx+bab] = hapData['Babinet'][bab][0] |
|---|
| 2336 | if hapData['Babinet'][bab][1] and not hapDict[pfx+'LeBail']: |
|---|
| 2337 | hapVary.append(pfx+bab) |
|---|
| 2338 | |
|---|
| 2339 | if Print: |
|---|
| 2340 | pFile.write('\n Phase: %s in histogram: %s\n'%(phase,histogram)) |
|---|
| 2341 | pFile.write(135*'='+'\n') |
|---|
| 2342 | if hapDict[pfx+'LeBail']: |
|---|
| 2343 | pFile.write(' Perform LeBail extraction\n') |
|---|
| 2344 | else: |
|---|
| 2345 | pFile.write(' Phase fraction : %10.4f Refine? %s\n'%(hapData['Scale'][0],hapData['Scale'][1])) |
|---|
| 2346 | pFile.write(' Extinction coeff: %10.4f Refine? %s\n'%(hapData['Extinction'][0],hapData['Extinction'][1])) |
|---|
| 2347 | if hapData['Pref.Ori.'][0] == 'MD': |
|---|
| 2348 | Ax = hapData['Pref.Ori.'][3] |
|---|
| 2349 | pFile.write(' March-Dollase PO: %10.4f Refine? %s Axis: %d %d %d\n'% |
|---|
| 2350 | (hapData['Pref.Ori.'][1],hapData['Pref.Ori.'][2],Ax[0],Ax[1],Ax[2])) |
|---|
| 2351 | else: #'SH' for spherical harmonics |
|---|
| 2352 | PrintSHPO(hapData['Pref.Ori.']) |
|---|
| 2353 | pFile.write(' Penalty hkl list: %s tolerance: %.2f\n'%(controlDict[pfx+'SHhkl'],controlDict[pfx+'SHtoler'])) |
|---|
| 2354 | PrintSize(hapData['Size']) |
|---|
| 2355 | PrintMuStrain(hapData['Mustrain'],SGData) |
|---|
| 2356 | PrintHStrain(hapData['HStrain'],SGData) |
|---|
| 2357 | if Phases[phase]['General']['Type'] != 'magnetic': |
|---|
| 2358 | if hapData['Babinet']['BabA'][0]: |
|---|
| 2359 | PrintBabinet(hapData['Babinet']) |
|---|
| 2360 | if phase in Histogram['Reflection Lists'] and 'RefList' not in Histogram['Reflection Lists'][phase] and hapData.get('LeBail',False): |
|---|
| 2361 | hapData['newLeBail'] = True |
|---|
| 2362 | if resetRefList and (not hapDict[pfx+'LeBail'] or (hapData.get('LeBail',False) and hapData['newLeBail'])): |
|---|
| 2363 | if hapData.get('LeBail',True): #stop regeneating reflections for LeBail |
|---|
| 2364 | hapData['newLeBail'] = False |
|---|
| 2365 | refList = [] |
|---|
| 2366 | # Uniq = [] |
|---|
| 2367 | # Phi = [] |
|---|
| 2368 | useExt = 'magnetic' in Phases[phase]['General']['Type'] and 'N' in inst['Type'][0] |
|---|
| 2369 | if Phases[phase]['General'].get('Modulated',False): |
|---|
| 2370 | ifSuper = True |
|---|
| 2371 | HKLd = np.array(G2lat.GenSSHLaue(dmin,SGData,SSGData,Vec,maxH,A)) |
|---|
| 2372 | HKLd = G2mth.sortArray(HKLd,4,reverse=True) |
|---|
| 2373 | for h,k,l,m,d in HKLd: |
|---|
| 2374 | ext,mul,uniq,phi = G2spc.GenHKLf([h,k,l],SGData) |
|---|
| 2375 | mul *= 2 # for powder overlap of Friedel pairs |
|---|
| 2376 | if m or not ext or useExt: |
|---|
| 2377 | if 'C' in inst['Type'][0]: |
|---|
| 2378 | pos = G2lat.Dsp2pos(inst,d) |
|---|
| 2379 | if limits[0] < pos < limits[1]: |
|---|
| 2380 | refList.append([h,k,l,m,mul,d, pos,0.0,0.0,0.0,100., 0.0,0.0,1.0,1.0,1.0]) |
|---|
| 2381 | #... sig,gam,fotsq,fctsq, phase,icorr,prfo,abs,ext |
|---|
| 2382 | # Uniq.append(uniq) |
|---|
| 2383 | # Phi.append(phi) |
|---|
| 2384 | elif 'T' in inst['Type'][0]: |
|---|
| 2385 | pos = G2lat.Dsp2pos(inst,d) |
|---|
| 2386 | if limits[0] < pos < limits[1]: |
|---|
| 2387 | wave = inst['difC'][1]*d/(252.816*inst['fltPath'][0]) |
|---|
| 2388 | refList.append([h,k,l,m,mul,d, pos,0.0,0.0,0.0,100., 0.0,0.0,0.0,0.0,wave, 1.0,1.0,1.0]) |
|---|
| 2389 | # ... sig,gam,fotsq,fctsq, phase,icorr,alp,bet,wave, prfo,abs,ext |
|---|
| 2390 | #TODO - if tabulated put alp & bet in here |
|---|
| 2391 | # Uniq.append(uniq) |
|---|
| 2392 | # Phi.append(phi) |
|---|
| 2393 | else: |
|---|
| 2394 | ifSuper = False |
|---|
| 2395 | HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A)) |
|---|
| 2396 | HKLd = G2mth.sortArray(HKLd,3,reverse=True) |
|---|
| 2397 | for h,k,l,d in HKLd: |
|---|
| 2398 | ext,mul,uniq,phi = G2spc.GenHKLf([h,k,l],SGData) |
|---|
| 2399 | if ext and 'N' in inst['Type'][0] and 'MagSpGrp' in SGData: |
|---|
| 2400 | ext = G2spc.checkMagextc([h,k,l],SGData) |
|---|
| 2401 | mul *= 2 # for powder overlap of Friedel pairs |
|---|
| 2402 | if ext and not useExt: |
|---|
| 2403 | continue |
|---|
| 2404 | if 'C' in inst['Type'][0]: |
|---|
| 2405 | pos = G2lat.Dsp2pos(inst,d) |
|---|
| 2406 | if limits[0] < pos < limits[1]: |
|---|
| 2407 | refList.append([h,k,l,mul,d, pos,0.0,0.0,0.0,100., 0.0,0.0,1.0,1.0,1.0]) |
|---|
| 2408 | #... sig,gam,fotsq,fctsq, phase,icorr,prfo,abs,ext |
|---|
| 2409 | # Uniq.append(uniq) |
|---|
| 2410 | # Phi.append(phi) |
|---|
| 2411 | elif 'T' in inst['Type'][0]: |
|---|
| 2412 | pos = G2lat.Dsp2pos(inst,d) |
|---|
| 2413 | if limits[0] < pos < limits[1]: |
|---|
| 2414 | wave = inst['difC'][1]*d/(252.816*inst['fltPath'][0]) |
|---|
| 2415 | refList.append([h,k,l,mul,d, pos,0.0,0.0,0.0,100., 0.0,0.0,0.0,0.0,wave, 1.0,1.0,1.0]) |
|---|
| 2416 | # ... sig,gam,fotsq,fctsq, phase,icorr,alp,bet,wave, prfo,abs,ext |
|---|
| 2417 | # Uniq.append(uniq) |
|---|
| 2418 | # Phi.append(phi) |
|---|
| 2419 | Histogram['Reflection Lists'][phase] = {'RefList':np.array(refList),'FF':{},'Type':inst['Type'][0],'Super':ifSuper} |
|---|
| 2420 | elif 'HKLF' in histogram: |
|---|
| 2421 | inst = Histogram['Instrument Parameters'][0] |
|---|
| 2422 | hId = Histogram['hId'] |
|---|
| 2423 | hfx = ':%d:'%(hId) |
|---|
| 2424 | for item in inst: |
|---|
| 2425 | if type(inst) is not list and item != 'Type': continue # skip over non-refined items (such as InstName) |
|---|
| 2426 | hapDict[hfx+item] = inst[item][1] |
|---|
| 2427 | pfx = str(pId)+':'+str(hId)+':' |
|---|
| 2428 | hapDict[pfx+'Scale'] = hapData['Scale'][0] |
|---|
| 2429 | if hapData['Scale'][1]: |
|---|
| 2430 | hapVary.append(pfx+'Scale') |
|---|
| 2431 | |
|---|
| 2432 | extApprox,extType,extParms = hapData['Extinction'] |
|---|
| 2433 | controlDict[pfx+'EType'] = extType |
|---|
| 2434 | controlDict[pfx+'EApprox'] = extApprox |
|---|
| 2435 | if 'C' in inst['Type'][0]: |
|---|
| 2436 | controlDict[pfx+'Tbar'] = extParms['Tbar'] |
|---|
| 2437 | controlDict[pfx+'Cos2TM'] = extParms['Cos2TM'] |
|---|
| 2438 | if 'Primary' in extType: |
|---|
| 2439 | Ekey = ['Ep',] |
|---|
| 2440 | elif 'I & II' in extType: |
|---|
| 2441 | Ekey = ['Eg','Es'] |
|---|
| 2442 | elif 'Secondary Type II' == extType: |
|---|
| 2443 | Ekey = ['Es',] |
|---|
| 2444 | elif 'Secondary Type I' == extType: |
|---|
| 2445 | Ekey = ['Eg',] |
|---|
| 2446 | else: #'None' |
|---|
| 2447 | Ekey = [] |
|---|
| 2448 | for eKey in Ekey: |
|---|
| 2449 | hapDict[pfx+eKey] = extParms[eKey][0] |
|---|
| 2450 | if extParms[eKey][1]: |
|---|
| 2451 | hapVary.append(pfx+eKey) |
|---|
| 2452 | for bab in ['BabA','BabU']: |
|---|
| 2453 | hapDict[pfx+bab] = hapData['Babinet'][bab][0] |
|---|
| 2454 | if hapData['Babinet'][bab][1]: |
|---|
| 2455 | hapVary.append(pfx+bab) |
|---|
| 2456 | Twins = hapData.get('Twins',[[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,0]],]) |
|---|
| 2457 | if len(Twins) == 1: |
|---|
| 2458 | hapDict[pfx+'Flack'] = hapData.get('Flack',[0.,False])[0] |
|---|
| 2459 | if hapData.get('Flack',[0,False])[1]: |
|---|
| 2460 | hapVary.append(pfx+'Flack') |
|---|
| 2461 | sumTwFr = 0. |
|---|
| 2462 | controlDict[pfx+'TwinLaw'] = [] |
|---|
| 2463 | controlDict[pfx+'TwinInv'] = [] |
|---|
| 2464 | NTL = 0 |
|---|
| 2465 | for it,twin in enumerate(Twins): |
|---|
| 2466 | if 'bool' in str(type(twin[0])): |
|---|
| 2467 | controlDict[pfx+'TwinInv'].append(twin[0]) |
|---|
| 2468 | controlDict[pfx+'TwinLaw'].append(np.zeros((3,3))) |
|---|
| 2469 | else: |
|---|
| 2470 | NTL += 1 |
|---|
| 2471 | controlDict[pfx+'TwinInv'].append(False) |
|---|
| 2472 | controlDict[pfx+'TwinLaw'].append(twin[0]) |
|---|
| 2473 | if it: |
|---|
| 2474 | hapDict[pfx+'TwinFr:'+str(it)] = twin[1] |
|---|
| 2475 | sumTwFr += twin[1] |
|---|
| 2476 | else: |
|---|
| 2477 | hapDict[pfx+'TwinFr:0'] = twin[1][0] |
|---|
| 2478 | controlDict[pfx+'TwinNMN'] = twin[1][1] |
|---|
| 2479 | if Twins[0][1][1]: |
|---|
| 2480 | hapVary.append(pfx+'TwinFr:'+str(it)) |
|---|
| 2481 | controlDict[pfx+'NTL'] = NTL |
|---|
| 2482 | #need to make constraint on TwinFr |
|---|
| 2483 | controlDict[pfx+'TwinLaw'] = np.array(controlDict[pfx+'TwinLaw']) |
|---|
| 2484 | if len(Twins) > 1: #force sum to unity |
|---|
| 2485 | hapDict[pfx+'TwinFr:0'] = 1.-sumTwFr |
|---|
| 2486 | if Print: |
|---|
| 2487 | pFile.write('\n Phase: %s in histogram: %s\n'%(phase,histogram)) |
|---|
| 2488 | pFile.write(135*'='+'\n') |
|---|
| 2489 | pFile.write(' Scale factor : %10.4f Refine? %s\n'%(hapData['Scale'][0],hapData['Scale'][1])) |
|---|
| 2490 | if extType != 'None': |
|---|
| 2491 | pFile.write(' Extinction Type: %15s approx: %10s\n'%(extType,extApprox)) |
|---|
| 2492 | text = ' Parameters :' |
|---|
| 2493 | for eKey in Ekey: |
|---|
| 2494 | text += ' %4s : %10.3e Refine? '%(eKey,extParms[eKey][0])+str(extParms[eKey][1]) |
|---|
| 2495 | pFile.write(text+'\n') |
|---|
| 2496 | if hapData['Babinet']['BabA'][0]: |
|---|
| 2497 | PrintBabinet(hapData['Babinet']) |
|---|
| 2498 | if not SGData['SGInv'] and len(Twins) == 1: |
|---|
| 2499 | pFile.write(' Flack parameter: %10.3f Refine? %s\n'%(hapData['Flack'][0],hapData['Flack'][1])) |
|---|
| 2500 | if len(Twins) > 1: |
|---|
| 2501 | for it,twin in enumerate(Twins): |
|---|
| 2502 | if 'bool' in str(type(twin[0])): |
|---|
| 2503 | pFile.write(' Nonmerohedral twin fr.: %5.3f Inv? %s Refine?\n'% |
|---|
| 2504 | (hapDict[pfx+'TwinFr:'+str(it)],str(controlDict[pfx+'TwinInv'][it])),Twins[0][1][1]) |
|---|
| 2505 | else: |
|---|
| 2506 | pFile.write(' Twin law: %s Twin fr.: %5.3f Refine? %s\n'% |
|---|
| 2507 | (str(twin[0]).replace('\n',','),hapDict[pfx+'TwinFr:'+str(it)],Twins[0][1][1])) |
|---|
| 2508 | |
|---|
| 2509 | Histogram['Reflection Lists'] = phase |
|---|
| 2510 | |
|---|
| 2511 | return hapVary,hapDict,controlDict |
|---|
| 2512 | |
|---|
| 2513 | def SetHistogramPhaseData(parmDict,sigDict,Phases,Histograms,FFtables,Print=True,pFile=None): |
|---|
| 2514 | 'needs a doc string' |
|---|
| 2515 | |
|---|
| 2516 | def PrintSizeAndSig(hapData,sizeSig): |
|---|
| 2517 | line = '\n Size model: %9s'%(hapData[0]) |
|---|
| 2518 | refine = False |
|---|
| 2519 | if hapData[0] in ['isotropic','uniaxial']: |
|---|
| 2520 | line += ' equatorial:%12.5f'%(hapData[1][0]) |
|---|
| 2521 | if sizeSig[0][0]: |
|---|
| 2522 | line += ', sig:%8.4f'%(sizeSig[0][0]) |
|---|
| 2523 | refine = True |
|---|
| 2524 | if hapData[0] == 'uniaxial': |
|---|
| 2525 | line += ' axial:%12.4f'%(hapData[1][1]) |
|---|
| 2526 | if sizeSig[0][1]: |
|---|
| 2527 | refine = True |
|---|
| 2528 | line += ', sig:%8.4f'%(sizeSig[0][1]) |
|---|
| 2529 | line += ' LG mix coeff.:%12.4f'%(hapData[1][2]) |
|---|
| 2530 | if sizeSig[0][2]: |
|---|
| 2531 | refine = True |
|---|
| 2532 | line += ', sig:%8.4f'%(sizeSig[0][2]) |
|---|
| 2533 | if refine: |
|---|
| 2534 | pFile.write(line+'\n') |
|---|
| 2535 | else: |
|---|
| 2536 | line += ' LG mix coeff.:%12.4f'%(hapData[1][2]) |
|---|
| 2537 | if sizeSig[0][2]: |
|---|
| 2538 | refine = True |
|---|
| 2539 | line += ', sig:%8.4f'%(sizeSig[0][2]) |
|---|
| 2540 | Snames = ['S11','S22','S33','S12','S13','S23'] |
|---|
| 2541 | ptlbls = ' name :' |
|---|
| 2542 | ptstr = ' value :' |
|---|
| 2543 | sigstr = ' sig :' |
|---|
| 2544 | for i,name in enumerate(Snames): |
|---|
| 2545 | ptlbls += '%12s' % (name) |
|---|
| 2546 | ptstr += '%12.6f' % (hapData[4][i]) |
|---|
| 2547 | if sizeSig[1][i]: |
|---|
| 2548 | refine = True |
|---|
| 2549 | sigstr += '%12.6f' % (sizeSig[1][i]) |
|---|
| 2550 | else: |
|---|
| 2551 | sigstr += 12*' ' |
|---|
| 2552 | if refine: |
|---|
| 2553 | pFile.write(line+'\n') |
|---|
| 2554 | pFile.write(ptlbls+'\n') |
|---|
| 2555 | pFile.write(ptstr+'\n') |
|---|
| 2556 | pFile.write(sigstr+'\n') |
|---|
| 2557 | |
|---|
| 2558 | def PrintMuStrainAndSig(hapData,mustrainSig,SGData): |
|---|
| 2559 | line = '\n Mustrain model: %9s\n'%(hapData[0]) |
|---|
| 2560 | refine = False |
|---|
| 2561 | if hapData[0] in ['isotropic','uniaxial']: |
|---|
| 2562 | line += ' equatorial:%12.1f'%(hapData[1][0]) |
|---|
| 2563 | if mustrainSig[0][0]: |
|---|
| 2564 | line += ', sig:%8.1f'%(mustrainSig[0][0]) |
|---|
| 2565 | refine = True |
|---|
| 2566 | if hapData[0] == 'uniaxial': |
|---|
| 2567 | line += ' axial:%12.1f'%(hapData[1][1]) |
|---|
| 2568 | if mustrainSig[0][1]: |
|---|
| 2569 | line += ', sig:%8.1f'%(mustrainSig[0][1]) |
|---|
| 2570 | line += ' LG mix coeff.:%12.4f'%(hapData[1][2]) |
|---|
| 2571 | if mustrainSig[0][2]: |
|---|
| 2572 | refine = True |
|---|
| 2573 | line += ', sig:%8.3f'%(mustrainSig[0][2]) |
|---|
| 2574 | if refine: |
|---|
| 2575 | pFile.write(line+'\n') |
|---|
| 2576 | else: |
|---|
| 2577 | line += ' LG mix coeff.:%12.4f'%(hapData[1][2]) |
|---|
| 2578 | if mustrainSig[0][2]: |
|---|
| 2579 | refine = True |
|---|
| 2580 | line += ', sig:%8.3f'%(mustrainSig[0][2]) |
|---|
| 2581 | Snames = G2spc.MustrainNames(SGData) |
|---|
| 2582 | ptlbls = ' name :' |
|---|
| 2583 | ptstr = ' value :' |
|---|
| 2584 | sigstr = ' sig :' |
|---|
| 2585 | for i,name in enumerate(Snames): |
|---|
| 2586 | ptlbls += '%12s' % (name) |
|---|
| 2587 | ptstr += '%12.1f' % (hapData[4][i]) |
|---|
| 2588 | if mustrainSig[1][i]: |
|---|
| 2589 | refine = True |
|---|
| 2590 | sigstr += '%12.1f' % (mustrainSig[1][i]) |
|---|
| 2591 | else: |
|---|
| 2592 | sigstr += 12*' ' |
|---|
| 2593 | if refine: |
|---|
| 2594 | pFile.write(line+'\n') |
|---|
| 2595 | pFile.write(ptlbls+'\n') |
|---|
| 2596 | pFile.write(ptstr+'\n') |
|---|
| 2597 | pFile.write(sigstr+'\n') |
|---|
| 2598 | |
|---|
| 2599 | def PrintHStrainAndSig(hapData,strainSig,SGData): |
|---|
| 2600 | Hsnames = G2spc.HStrainNames(SGData) |
|---|
| 2601 | ptlbls = ' name :' |
|---|
| 2602 | ptstr = ' value :' |
|---|
| 2603 | sigstr = ' sig :' |
|---|
| 2604 | refine = False |
|---|
| 2605 | for i,name in enumerate(Hsnames): |
|---|
| 2606 | ptlbls += '%12s' % (name) |
|---|
| 2607 | ptstr += '%12.4g' % (hapData[0][i]) |
|---|
| 2608 | if name in strainSig: |
|---|
| 2609 | refine = True |
|---|
| 2610 | sigstr += '%12.4g' % (strainSig[name]) |
|---|
| 2611 | else: |
|---|
| 2612 | sigstr += 12*' ' |
|---|
| 2613 | if refine: |
|---|
| 2614 | pFile.write('\n Hydrostatic/elastic strain:\n') |
|---|
| 2615 | pFile.write(ptlbls+'\n') |
|---|
| 2616 | pFile.write(ptstr+'\n') |
|---|
| 2617 | pFile.write(sigstr+'\n') |
|---|
| 2618 | |
|---|
| 2619 | def PrintSHPOAndSig(pfx,hapData,POsig): |
|---|
| 2620 | pFile.write('\n Spherical harmonics preferred orientation: Order: %d\n'%hapData[4]) |
|---|
| 2621 | ptlbls = ' names :' |
|---|
| 2622 | ptstr = ' values:' |
|---|
| 2623 | sigstr = ' sig :' |
|---|
| 2624 | for item in hapData[5]: |
|---|
| 2625 | ptlbls += '%12s'%(item) |
|---|
| 2626 | ptstr += '%12.3f'%(hapData[5][item]) |
|---|
| 2627 | if pfx+item in POsig: |
|---|
| 2628 | sigstr += '%12.3f'%(POsig[pfx+item]) |
|---|
| 2629 | else: |
|---|
| 2630 | sigstr += 12*' ' |
|---|
| 2631 | pFile.write(ptlbls+'\n') |
|---|
| 2632 | pFile.write(ptstr+'\n') |
|---|
| 2633 | pFile.write(sigstr+'\n') |
|---|
| 2634 | |
|---|
| 2635 | def PrintExtAndSig(pfx,hapData,ScalExtSig): |
|---|
| 2636 | pFile.write('\n Single crystal extinction: Type: %s Approx: %s\n'%(hapData[0],hapData[1])) |
|---|
| 2637 | text = '' |
|---|
| 2638 | for item in hapData[2]: |
|---|
| 2639 | if pfx+item in ScalExtSig: |
|---|
| 2640 | text += ' %s: '%(item) |
|---|
| 2641 | text += '%12.2e'%(hapData[2][item][0]) |
|---|
| 2642 | if pfx+item in ScalExtSig: |
|---|
| 2643 | text += ' sig: %12.2e'%(ScalExtSig[pfx+item]) |
|---|
| 2644 | pFile.write(text+'\n') |
|---|
| 2645 | |
|---|
| 2646 | def PrintBabinetAndSig(pfx,hapData,BabSig): |
|---|
| 2647 | pFile.write('\n Babinet form factor modification:\n') |
|---|
| 2648 | ptlbls = ' names :' |
|---|
| 2649 | ptstr = ' values:' |
|---|
| 2650 | sigstr = ' sig :' |
|---|
| 2651 | for item in hapData: |
|---|
| 2652 | ptlbls += '%12s'%(item) |
|---|
| 2653 | ptstr += '%12.3f'%(hapData[item][0]) |
|---|
| 2654 | if pfx+item in BabSig: |
|---|
| 2655 | sigstr += '%12.3f'%(BabSig[pfx+item]) |
|---|
| 2656 | else: |
|---|
| 2657 | sigstr += 12*' ' |
|---|
| 2658 | pFile.write(ptlbls+'\n') |
|---|
| 2659 | pFile.write(ptstr+'\n') |
|---|
| 2660 | pFile.write(sigstr+'\n') |
|---|
| 2661 | |
|---|
| 2662 | def PrintTwinsAndSig(pfx,twinData,TwinSig): |
|---|
| 2663 | pFile.write('\n Twin Law fractions :\n') |
|---|
| 2664 | ptlbls = ' names :' |
|---|
| 2665 | ptstr = ' values:' |
|---|
| 2666 | sigstr = ' sig :' |
|---|
| 2667 | for it,item in enumerate(twinData): |
|---|
| 2668 | ptlbls += ' twin #%d'%(it) |
|---|
| 2669 | if it: |
|---|
| 2670 | ptstr += '%12.3f'%(item[1]) |
|---|
| 2671 | else: |
|---|
| 2672 | ptstr += '%12.3f'%(item[1][0]) |
|---|
| 2673 | if pfx+'TwinFr:'+str(it) in TwinSig: |
|---|
| 2674 | sigstr += '%12.3f'%(TwinSig[pfx+'TwinFr:'+str(it)]) |
|---|
| 2675 | else: |
|---|
| 2676 | sigstr += 12*' ' |
|---|
| 2677 | pFile.write(ptlbls+'\n') |
|---|
| 2678 | pFile.write(ptstr+'\n') |
|---|
| 2679 | pFile.write(sigstr+'\n') |
|---|
| 2680 | |
|---|
| 2681 | |
|---|
| 2682 | PhFrExtPOSig = {} |
|---|
| 2683 | SizeMuStrSig = {} |
|---|
| 2684 | ScalExtSig = {} |
|---|
| 2685 | BabSig = {} |
|---|
| 2686 | TwinFrSig = {} |
|---|
| 2687 | wtFrSum = {} |
|---|
| 2688 | for phase in Phases: |
|---|
| 2689 | HistoPhase = Phases[phase]['Histograms'] |
|---|
| 2690 | General = Phases[phase]['General'] |
|---|
| 2691 | SGData = General['SGData'] |
|---|
| 2692 | pId = Phases[phase]['pId'] |
|---|
| 2693 | histoList = list(HistoPhase.keys()) |
|---|
| 2694 | histoList.sort() |
|---|
| 2695 | for histogram in histoList: |
|---|
| 2696 | try: |
|---|
| 2697 | Histogram = Histograms[histogram] |
|---|
| 2698 | except KeyError: |
|---|
| 2699 | #skip if histogram not included e.g. in a sequential refinement |
|---|
| 2700 | continue |
|---|
| 2701 | if not Phases[phase]['Histograms'][histogram]['Use']: |
|---|
| 2702 | #skip if phase absent from this histogram |
|---|
| 2703 | continue |
|---|
| 2704 | hapData = HistoPhase[histogram] |
|---|
| 2705 | hId = Histogram['hId'] |
|---|
| 2706 | pfx = str(pId)+':'+str(hId)+':' |
|---|
| 2707 | if hId not in wtFrSum: |
|---|
| 2708 | wtFrSum[hId] = 0. |
|---|
| 2709 | if 'PWDR' in histogram: |
|---|
| 2710 | for item in ['Scale','Extinction']: |
|---|
| 2711 | hapData[item][0] = parmDict[pfx+item] |
|---|
| 2712 | if pfx+item in sigDict and not parmDict[pfx+'LeBail']: |
|---|
| 2713 | PhFrExtPOSig.update({pfx+item:sigDict[pfx+item],}) |
|---|
| 2714 | wtFrSum[hId] += hapData['Scale'][0]*General['Mass'] |
|---|
| 2715 | if hapData['Pref.Ori.'][0] == 'MD': |
|---|
| 2716 | hapData['Pref.Ori.'][1] = parmDict[pfx+'MD'] |
|---|
| 2717 | if pfx+'MD' in sigDict and not parmDict[pfx+'LeBail']: |
|---|
| 2718 | PhFrExtPOSig.update({pfx+'MD':sigDict[pfx+'MD'],}) |
|---|
| 2719 | else: #'SH' spherical harmonics |
|---|
| 2720 | for item in hapData['Pref.Ori.'][5]: |
|---|
| 2721 | hapData['Pref.Ori.'][5][item] = parmDict[pfx+item] |
|---|
| 2722 | if pfx+item in sigDict and not parmDict[pfx+'LeBail']: |
|---|
| 2723 | PhFrExtPOSig.update({pfx+item:sigDict[pfx+item],}) |
|---|
| 2724 | SizeMuStrSig.update({pfx+'Mustrain':[[0,0,0],[0 for i in range(len(hapData['Mustrain'][4]))]], |
|---|
| 2725 | pfx+'Size':[[0,0,0],[0 for i in range(len(hapData['Size'][4]))]], |
|---|
| 2726 | pfx+'HStrain':{}}) |
|---|
| 2727 | for item in ['Mustrain','Size']: |
|---|
| 2728 | hapData[item][1][2] = parmDict[pfx+item+';mx'] |
|---|
| 2729 | # hapData[item][1][2] = min(1.,max(0.,hapData[item][1][2])) |
|---|
| 2730 | if pfx+item+';mx' in sigDict: |
|---|
| 2731 | SizeMuStrSig[pfx+item][0][2] = sigDict[pfx+item+';mx'] |
|---|
| 2732 | if hapData[item][0] in ['isotropic','uniaxial']: |
|---|
| 2733 | hapData[item][1][0] = parmDict[pfx+item+';i'] |
|---|
| 2734 | if item == 'Size': |
|---|
| 2735 | hapData[item][1][0] = min(10.,max(0.001,hapData[item][1][0])) |
|---|
| 2736 | if pfx+item+';i' in sigDict: |
|---|
| 2737 | SizeMuStrSig[pfx+item][0][0] = sigDict[pfx+item+';i'] |
|---|
| 2738 | if hapData[item][0] == 'uniaxial': |
|---|
| 2739 | hapData[item][1][1] = parmDict[pfx+item+';a'] |
|---|
| 2740 | if item == 'Size': |
|---|
| 2741 | hapData[item][1][1] = min(10.,max(0.001,hapData[item][1][1])) |
|---|
| 2742 | if pfx+item+';a' in sigDict: |
|---|
| 2743 | SizeMuStrSig[pfx+item][0][1] = sigDict[pfx+item+';a'] |
|---|
| 2744 | else: #generalized for mustrain or ellipsoidal for size |
|---|
| 2745 | Nterms = len(hapData[item][4]) |
|---|
| 2746 | for i in range(Nterms): |
|---|
| 2747 | sfx = ';'+str(i) |
|---|
| 2748 | hapData[item][4][i] = parmDict[pfx+item+sfx] |
|---|
| 2749 | if pfx+item+sfx in sigDict: |
|---|
| 2750 | SizeMuStrSig[pfx+item][1][i] = sigDict[pfx+item+sfx] |
|---|
| 2751 | names = G2spc.HStrainNames(SGData) |
|---|
| 2752 | for i,name in enumerate(names): |
|---|
| 2753 | hapData['HStrain'][0][i] = parmDict[pfx+name] |
|---|
| 2754 | if pfx+name in sigDict: |
|---|
| 2755 | SizeMuStrSig[pfx+'HStrain'][name] = sigDict[pfx+name] |
|---|
| 2756 | if Phases[phase]['General']['Type'] != 'magnetic': |
|---|
| 2757 | for name in ['BabA','BabU']: |
|---|
| 2758 | hapData['Babinet'][name][0] = parmDict[pfx+name] |
|---|
| 2759 | if pfx+name in sigDict and not parmDict[pfx+'LeBail']: |
|---|
| 2760 | BabSig[pfx+name] = sigDict[pfx+name] |
|---|
| 2761 | |
|---|
| 2762 | elif 'HKLF' in histogram: |
|---|
| 2763 | for item in ['Scale','Flack']: |
|---|
| 2764 | if parmDict.get(pfx+item): |
|---|
| 2765 | hapData[item][0] = parmDict[pfx+item] |
|---|
| 2766 | if pfx+item in sigDict: |
|---|
| 2767 | ScalExtSig[pfx+item] = sigDict[pfx+item] |
|---|
| 2768 | for item in ['Ep','Eg','Es']: |
|---|
| 2769 | if parmDict.get(pfx+item): |
|---|
| 2770 | hapData['Extinction'][2][item][0] = parmDict[pfx+item] |
|---|
| 2771 | if pfx+item in sigDict: |
|---|
| 2772 | ScalExtSig[pfx+item] = sigDict[pfx+item] |
|---|
| 2773 | for item in ['BabA','BabU']: |
|---|
| 2774 | hapData['Babinet'][item][0] = parmDict[pfx+item] |
|---|
| 2775 | if pfx+item in sigDict: |
|---|
| 2776 | BabSig[pfx+item] = sigDict[pfx+item] |
|---|
| 2777 | if 'Twins' in hapData: |
|---|
| 2778 | it = 1 |
|---|
| 2779 | sumTwFr = 0. |
|---|
| 2780 | while True: |
|---|
| 2781 | try: |
|---|
| 2782 | hapData['Twins'][it][1] = parmDict[pfx+'TwinFr:'+str(it)] |
|---|
| 2783 | if pfx+'TwinFr:'+str(it) in sigDict: |
|---|
| 2784 | TwinFrSig[pfx+'TwinFr:'+str(it)] = sigDict[pfx+'TwinFr:'+str(it)] |
|---|
| 2785 | if it: |
|---|
| 2786 | sumTwFr += hapData['Twins'][it][1] |
|---|
| 2787 | it += 1 |
|---|
| 2788 | except KeyError: |
|---|
| 2789 | break |
|---|
| 2790 | hapData['Twins'][0][1][0] = 1.-sumTwFr |
|---|
| 2791 | |
|---|
| 2792 | if Print: |
|---|
| 2793 | for phase in Phases: |
|---|
| 2794 | HistoPhase = Phases[phase]['Histograms'] |
|---|
| 2795 | General = Phases[phase]['General'] |
|---|
| 2796 | SGData = General['SGData'] |
|---|
| 2797 | pId = Phases[phase]['pId'] |
|---|
| 2798 | histoList = list(HistoPhase.keys()) |
|---|
| 2799 | histoList.sort() |
|---|
| 2800 | for histogram in histoList: |
|---|
| 2801 | try: |
|---|
| 2802 | Histogram = Histograms[histogram] |
|---|
| 2803 | except KeyError: |
|---|
| 2804 | #skip if histogram not included e.g. in a sequential refinement |
|---|
| 2805 | continue |
|---|
| 2806 | hapData = HistoPhase[histogram] |
|---|
| 2807 | hId = Histogram['hId'] |
|---|
| 2808 | Histogram['Residuals'][str(pId)+'::Name'] = phase |
|---|
| 2809 | pfx = str(pId)+':'+str(hId)+':' |
|---|
| 2810 | hfx = ':%s:'%(hId) |
|---|
| 2811 | if pfx+'Nref' not in Histogram['Residuals']: #skip not used phase in histogram |
|---|
| 2812 | continue |
|---|
| 2813 | pFile.write('\n Phase: %s in histogram: %s\n'%(phase,histogram)) |
|---|
| 2814 | pFile.write(135*'='+'\n') |
|---|
| 2815 | if 'PWDR' in histogram: |
|---|
| 2816 | pFile.write(' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections\n'% |
|---|
| 2817 | (Histogram['Residuals'][pfx+'Rf'],Histogram['Residuals'][pfx+'Rf^2'],Histogram['Residuals'][pfx+'Nref'])) |
|---|
| 2818 | pFile.write(' Durbin-Watson statistic = %.3f\n'%(Histogram['Residuals']['Durbin-Watson'])) |
|---|
| 2819 | pFile.write(' Bragg intensity sum = %.3g\n'%(Histogram['Residuals'][pfx+'sumInt'])) |
|---|
| 2820 | |
|---|
| 2821 | if parmDict[pfx+'LeBail']: |
|---|
| 2822 | pFile.write(' Performed LeBail extraction for phase %s in histogram %s\n'%(phase,histogram)) |
|---|
| 2823 | else: |
|---|
| 2824 | if pfx+'Scale' in PhFrExtPOSig: |
|---|
| 2825 | wtFr = hapData['Scale'][0]*General['Mass']/wtFrSum[hId] |
|---|
| 2826 | sigwtFr = PhFrExtPOSig[pfx+'Scale']*wtFr/hapData['Scale'][0] |
|---|
| 2827 | pFile.write(' Phase fraction : %10.5f, sig %10.5f Weight fraction : %8.5f, sig %10.5f\n'% |
|---|
| 2828 | (hapData['Scale'][0],PhFrExtPOSig[pfx+'Scale'],wtFr,sigwtFr)) |
|---|
| 2829 | if pfx+'Extinction' in PhFrExtPOSig: |
|---|
| 2830 | pFile.write(' Extinction coeff: %10.4f, sig %10.4f\n'%(hapData['Extinction'][0],PhFrExtPOSig[pfx+'Extinction'])) |
|---|
| 2831 | if hapData['Pref.Ori.'][0] == 'MD': |
|---|
| 2832 | if pfx+'MD' in PhFrExtPOSig: |
|---|
| 2833 | pFile.write(' March-Dollase PO: %10.4f, sig %10.4f\n'%(hapData['Pref.Ori.'][1],PhFrExtPOSig[pfx+'MD'])) |
|---|
| 2834 | else: |
|---|
| 2835 | PrintSHPOAndSig(pfx,hapData['Pref.Ori.'],PhFrExtPOSig) |
|---|
| 2836 | PrintSizeAndSig(hapData['Size'],SizeMuStrSig[pfx+'Size']) |
|---|
| 2837 | PrintMuStrainAndSig(hapData['Mustrain'],SizeMuStrSig[pfx+'Mustrain'],SGData) |
|---|
| 2838 | PrintHStrainAndSig(hapData['HStrain'],SizeMuStrSig[pfx+'HStrain'],SGData) |
|---|
| 2839 | if Phases[phase]['General']['Type'] != 'magnetic' and not parmDict[pfx+'LeBail']: |
|---|
| 2840 | if len(BabSig): |
|---|
| 2841 | PrintBabinetAndSig(pfx,hapData['Babinet'],BabSig) |
|---|
| 2842 | |
|---|
| 2843 | elif 'HKLF' in histogram: |
|---|
| 2844 | Inst = Histogram['Instrument Parameters'][0] |
|---|
| 2845 | pFile.write(' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections (%d user rejected, %d sp.gp.extinct)\n'% |
|---|
| 2846 | (Histogram['Residuals'][pfx+'Rf'],Histogram['Residuals'][pfx+'Rf^2'],Histogram['Residuals'][pfx+'Nref'], |
|---|
| 2847 | Histogram['Residuals'][pfx+'Nrej'],Histogram['Residuals'][pfx+'Next'])) |
|---|
| 2848 | if FFtables != None and 'N' not in Inst['Type'][0]: |
|---|
| 2849 | PrintFprime(FFtables,hfx,pFile) |
|---|
| 2850 | pFile.write(' HKLF histogram weight factor = %.3f\n'%(Histogram['wtFactor'])) |
|---|
| 2851 | if pfx+'Scale' in ScalExtSig: |
|---|
| 2852 | pFile.write(' Scale factor : %10.4f, sig %10.4f\n'%(hapData['Scale'][0],ScalExtSig[pfx+'Scale'])) |
|---|
| 2853 | if hapData['Extinction'][0] != 'None': |
|---|
| 2854 | PrintExtAndSig(pfx,hapData['Extinction'],ScalExtSig) |
|---|
| 2855 | if len(BabSig): |
|---|
| 2856 | PrintBabinetAndSig(pfx,hapData['Babinet'],BabSig) |
|---|
| 2857 | if pfx+'Flack' in ScalExtSig: |
|---|
| 2858 | pFile.write(' Flack parameter : %10.3f, sig %10.3f\n'%(hapData['Flack'][0],ScalExtSig[pfx+'Flack'])) |
|---|
| 2859 | if len(TwinFrSig): |
|---|
| 2860 | PrintTwinsAndSig(pfx,hapData['Twins'],TwinFrSig) |
|---|
| 2861 | |
|---|
| 2862 | ################################################################################ |
|---|
| 2863 | ##### Histogram data |
|---|
| 2864 | ################################################################################ |
|---|
| 2865 | |
|---|
| 2866 | def GetHistogramData(Histograms,Print=True,pFile=None): |
|---|
| 2867 | 'needs a doc string' |
|---|
| 2868 | |
|---|
| 2869 | def GetBackgroundParms(hId,Background): |
|---|
| 2870 | Back = Background[0] |
|---|
| 2871 | DebyePeaks = Background[1] |
|---|
| 2872 | bakType,bakFlag = Back[:2] |
|---|
| 2873 | backVals = Back[3:] |
|---|
| 2874 | backNames = [':'+str(hId)+':Back;'+str(i) for i in range(len(backVals))] |
|---|
| 2875 | backDict = dict(zip(backNames,backVals)) |
|---|
| 2876 | backVary = [] |
|---|
| 2877 | if bakFlag: |
|---|
| 2878 | backVary = backNames |
|---|
| 2879 | backDict[':'+str(hId)+':nDebye'] = DebyePeaks['nDebye'] |
|---|
| 2880 | backDict[':'+str(hId)+':nPeaks'] = DebyePeaks['nPeaks'] |
|---|
| 2881 | debyeDict = {} |
|---|
| 2882 | debyeList = [] |
|---|
| 2883 | for i in range(DebyePeaks['nDebye']): |
|---|
| 2884 | debyeNames = [':'+str(hId)+':DebyeA;'+str(i),':'+str(hId)+':DebyeR;'+str(i),':'+str(hId)+':DebyeU;'+str(i)] |
|---|
| 2885 | debyeDict.update(dict(zip(debyeNames,DebyePeaks['debyeTerms'][i][::2]))) |
|---|
| 2886 | debyeList += zip(debyeNames,DebyePeaks['debyeTerms'][i][1::2]) |
|---|
| 2887 | debyeVary = [] |
|---|
| 2888 | for item in debyeList: |
|---|
| 2889 | if item[1]: |
|---|
| 2890 | debyeVary.append(item[0]) |
|---|
| 2891 | backDict.update(debyeDict) |
|---|
| 2892 | backVary += debyeVary |
|---|
| 2893 | peakDict = {} |
|---|
| 2894 | peakList = [] |
|---|
| 2895 | for i in range(DebyePeaks['nPeaks']): |
|---|
| 2896 | peakNames = [':'+str(hId)+':BkPkpos;'+str(i),':'+str(hId)+ \ |
|---|
| 2897 | ':BkPkint;'+str(i),':'+str(hId)+':BkPksig;'+str(i),':'+str(hId)+':BkPkgam;'+str(i)] |
|---|
| 2898 | peakDict.update(dict(zip(peakNames,DebyePeaks['peaksList'][i][::2]))) |
|---|
| 2899 | peakList += zip(peakNames,DebyePeaks['peaksList'][i][1::2]) |
|---|
| 2900 | peakVary = [] |
|---|
| 2901 | for item in peakList: |
|---|
| 2902 | if item[1]: |
|---|
| 2903 | peakVary.append(item[0]) |
|---|
| 2904 | backDict.update(peakDict) |
|---|
| 2905 | backVary += peakVary |
|---|
| 2906 | return bakType,backDict,backVary |
|---|
| 2907 | |
|---|
| 2908 | def GetInstParms(hId,Inst): |
|---|
| 2909 | #patch |
|---|
| 2910 | if 'Z' not in Inst: |
|---|
| 2911 | Inst['Z'] = [0.0,0.0,False] |
|---|
| 2912 | dataType = Inst['Type'][0] |
|---|
| 2913 | instDict = {} |
|---|
| 2914 | insVary = [] |
|---|
| 2915 | pfx = ':'+str(hId)+':' |
|---|
| 2916 | insKeys = list(Inst.keys()) |
|---|
| 2917 | insKeys.sort() |
|---|
| 2918 | for item in insKeys: |
|---|
| 2919 | insName = pfx+item |
|---|
| 2920 | instDict[insName] = Inst[item][1] |
|---|
| 2921 | if len(Inst[item]) > 2 and Inst[item][2]: |
|---|
| 2922 | insVary.append(insName) |
|---|
| 2923 | if 'C' in dataType: |
|---|
| 2924 | instDict[pfx+'SH/L'] = max(instDict[pfx+'SH/L'],0.0005) |
|---|
| 2925 | elif 'T' in dataType: #trap zero alp, bet coeff. |
|---|
| 2926 | if not instDict[pfx+'alpha']: |
|---|
| 2927 | instDict[pfx+'alpha'] = 1.0 |
|---|
| 2928 | if not instDict[pfx+'beta-0'] and not instDict[pfx+'beta-1']: |
|---|
| 2929 | instDict[pfx+'beta-1'] = 1.0 |
|---|
| 2930 | return dataType,instDict,insVary |
|---|
| 2931 | |
|---|
| 2932 | def GetSampleParms(hId,Sample): |
|---|
| 2933 | sampVary = [] |
|---|
| 2934 | hfx = ':'+str(hId)+':' |
|---|
| 2935 | sampDict = {hfx+'Gonio. radius':Sample['Gonio. radius'],hfx+'Omega':Sample['Omega'], |
|---|
| 2936 | hfx+'Chi':Sample['Chi'],hfx+'Phi':Sample['Phi']} |
|---|
| 2937 | for key in ('Temperature','Pressure','FreePrm1','FreePrm2','FreePrm3'): |
|---|
| 2938 | if key in Sample: |
|---|
| 2939 | sampDict[hfx+key] = Sample[key] |
|---|
| 2940 | Type = Sample['Type'] |
|---|
| 2941 | if 'Bragg' in Type: #Bragg-Brentano |
|---|
| 2942 | for item in ['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']: |
|---|
| 2943 | sampDict[hfx+item] = Sample[item][0] |
|---|
| 2944 | if Sample[item][1]: |
|---|
| 2945 | sampVary.append(hfx+item) |
|---|
| 2946 | elif 'Debye' in Type: #Debye-Scherrer |
|---|
| 2947 | for item in ['Scale','Absorption','DisplaceX','DisplaceY']: |
|---|
| 2948 | sampDict[hfx+item] = Sample[item][0] |
|---|
| 2949 | if Sample[item][1]: |
|---|
| 2950 | sampVary.append(hfx+item) |
|---|
| 2951 | return Type,sampDict,sampVary |
|---|
| 2952 | |
|---|
| 2953 | def PrintBackground(Background): |
|---|
| 2954 | Back = Background[0] |
|---|
| 2955 | DebyePeaks = Background[1] |
|---|
| 2956 | pFile.write('\n Background function: %s Refine? %s\n'%(Back[0],Back[1])) |
|---|
| 2957 | line = ' Coefficients: ' |
|---|
| 2958 | for i,back in enumerate(Back[3:]): |
|---|
| 2959 | line += '%10.3f'%(back) |
|---|
| 2960 | if i and not i%10: |
|---|
| 2961 | line += '\n'+15*' ' |
|---|
| 2962 | pFile.write(line+'\n') |
|---|
| 2963 | if DebyePeaks['nDebye']: |
|---|
| 2964 | pFile.write('\n Debye diffuse scattering coefficients\n') |
|---|
| 2965 | parms = ['DebyeA','DebyeR','DebyeU'] |
|---|
| 2966 | line = ' names : ' |
|---|
| 2967 | for parm in parms: |
|---|
| 2968 | line += '%8s refine?'%(parm) |
|---|
| 2969 | pFile.write(line+'\n') |
|---|
| 2970 | for j,term in enumerate(DebyePeaks['debyeTerms']): |
|---|
| 2971 | line = ' term'+'%2d'%(j)+':' |
|---|
| 2972 | for i in range(3): |
|---|
| 2973 | line += '%10.3f %5s'%(term[2*i],bool(term[2*i+1])) |
|---|
| 2974 | pFile.write(line+'\n') |
|---|
| 2975 | if DebyePeaks['nPeaks']: |
|---|
| 2976 | pFile.write('\n Single peak coefficients\n') |
|---|
| 2977 | parms = ['BkPkpos','BkPkint','BkPksig','BkPkgam'] |
|---|
| 2978 | line = ' names : ' |
|---|
| 2979 | for parm in parms: |
|---|
| 2980 | line += '%8s refine?'%(parm) |
|---|
| 2981 | pFile.write(line+'\n') |
|---|
| 2982 | for j,term in enumerate(DebyePeaks['peaksList']): |
|---|
| 2983 | line = ' peak'+'%2d'%(j)+':' |
|---|
| 2984 | for i in range(4): |
|---|
| 2985 | line += '%12.3f %5s'%(term[2*i],bool(term[2*i+1])) |
|---|
| 2986 | pFile.write(line+'\n') |
|---|
| 2987 | |
|---|
| 2988 | def PrintInstParms(Inst): |
|---|
| 2989 | pFile.write('\n Instrument Parameters:\n') |
|---|
| 2990 | insKeys = list(Inst.keys()) |
|---|
| 2991 | insKeys.sort() |
|---|
| 2992 | iBeg = 0 |
|---|
| 2993 | Ok = True |
|---|
| 2994 | while Ok: |
|---|
| 2995 | ptlbls = ' name :' |
|---|
| 2996 | ptstr = ' value :' |
|---|
| 2997 | varstr = ' refine:' |
|---|
| 2998 | iFin = min(iBeg+9,len(insKeys)) |
|---|
| 2999 | for item in insKeys[iBeg:iFin]: |
|---|
| 3000 | if item not in ['Type','Source']: |
|---|
| 3001 | ptlbls += '%12s' % (item) |
|---|
| 3002 | ptstr += '%12.6f' % (Inst[item][1]) |
|---|
| 3003 | if item in ['Lam1','Lam2','Azimuth','fltPath','2-theta',]: |
|---|
| 3004 | varstr += 12*' ' |
|---|
| 3005 | else: |
|---|
| 3006 | varstr += '%12s' % (str(bool(Inst[item][2]))) |
|---|
| 3007 | pFile.write(ptlbls+'\n') |
|---|
| 3008 | pFile.write(ptstr+'\n') |
|---|
| 3009 | pFile.write(varstr+'\n') |
|---|
| 3010 | iBeg = iFin |
|---|
| 3011 | if iBeg == len(insKeys): |
|---|
| 3012 | Ok = False |
|---|
| 3013 | else: |
|---|
| 3014 | pFile.write('\n') |
|---|
| 3015 | |
|---|
| 3016 | def PrintSampleParms(Sample): |
|---|
| 3017 | pFile.write('\n Sample Parameters:\n') |
|---|
| 3018 | pFile.write(' Goniometer omega = %.2f, chi = %.2f, phi = %.2f\n'% |
|---|
| 3019 | (Sample['Omega'],Sample['Chi'],Sample['Phi'])) |
|---|
| 3020 | ptlbls = ' name :' |
|---|
| 3021 | ptstr = ' value :' |
|---|
| 3022 | varstr = ' refine:' |
|---|
| 3023 | if 'Bragg' in Sample['Type']: |
|---|
| 3024 | for item in ['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']: |
|---|
| 3025 | ptlbls += '%14s'%(item) |
|---|
| 3026 | ptstr += '%14.4f'%(Sample[item][0]) |
|---|
| 3027 | varstr += '%14s'%(str(bool(Sample[item][1]))) |
|---|
| 3028 | |
|---|
| 3029 | elif 'Debye' in Type: #Debye-Scherrer |
|---|
| 3030 | for item in ['Scale','Absorption','DisplaceX','DisplaceY']: |
|---|
| 3031 | ptlbls += '%14s'%(item) |
|---|
| 3032 | ptstr += '%14.4f'%(Sample[item][0]) |
|---|
| 3033 | varstr += '%14s'%(str(bool(Sample[item][1]))) |
|---|
| 3034 | |
|---|
| 3035 | pFile.write(ptlbls+'\n') |
|---|
| 3036 | pFile.write(ptstr+'\n') |
|---|
| 3037 | pFile.write(varstr+'\n') |
|---|
| 3038 | |
|---|
| 3039 | histDict = {} |
|---|
| 3040 | histVary = [] |
|---|
| 3041 | controlDict = {} |
|---|
| 3042 | histoList = list(Histograms.keys()) |
|---|
| 3043 | histoList.sort() |
|---|
| 3044 | for histogram in histoList: |
|---|
| 3045 | if 'PWDR' in histogram: |
|---|
| 3046 | Histogram = Histograms[histogram] |
|---|
| 3047 | hId = Histogram['hId'] |
|---|
| 3048 | pfx = ':'+str(hId)+':' |
|---|
| 3049 | controlDict[pfx+'wtFactor'] = Histogram['wtFactor'] |
|---|
| 3050 | controlDict[pfx+'Limits'] = Histogram['Limits'][1] |
|---|
| 3051 | controlDict[pfx+'Exclude'] = Histogram['Limits'][2:] |
|---|
| 3052 | for excl in controlDict[pfx+'Exclude']: |
|---|
| 3053 | Histogram['Data'][0] = ma.masked_inside(Histogram['Data'][0],excl[0],excl[1]) |
|---|
| 3054 | if controlDict[pfx+'Exclude']: |
|---|
| 3055 | ma.mask_rows(Histogram['Data']) |
|---|
| 3056 | Background = Histogram['Background'] |
|---|
| 3057 | Type,bakDict,bakVary = GetBackgroundParms(hId,Background) |
|---|
| 3058 | controlDict[pfx+'bakType'] = Type |
|---|
| 3059 | histDict.update(bakDict) |
|---|
| 3060 | histVary += bakVary |
|---|
| 3061 | |
|---|
| 3062 | Inst = Histogram['Instrument Parameters'] #TODO ? ignores tabulated alp,bet & delt for TOF |
|---|
| 3063 | if 'T' in Type and len(Inst[1]): #patch - back-to-back exponential contribution to TOF line shape is removed |
|---|
| 3064 | print ('Warning: tabulated profile coefficients are ignored') |
|---|
| 3065 | Type,instDict,insVary = GetInstParms(hId,Inst[0]) |
|---|
| 3066 | controlDict[pfx+'histType'] = Type |
|---|
| 3067 | if 'XC' in Type: |
|---|
| 3068 | if pfx+'Lam1' in instDict: |
|---|
| 3069 | controlDict[pfx+'keV'] = 12.397639/instDict[pfx+'Lam1'] |
|---|
| 3070 | else: |
|---|
| 3071 | controlDict[pfx+'keV'] = 12.397639/instDict[pfx+'Lam'] |
|---|
| 3072 | histDict.update(instDict) |
|---|
| 3073 | histVary += insVary |
|---|
| 3074 | |
|---|
| 3075 | Sample = Histogram['Sample Parameters'] |
|---|
| 3076 | Type,sampDict,sampVary = GetSampleParms(hId,Sample) |
|---|
| 3077 | controlDict[pfx+'instType'] = Type |
|---|
| 3078 | histDict.update(sampDict) |
|---|
| 3079 | histVary += sampVary |
|---|
| 3080 | |
|---|
| 3081 | |
|---|
| 3082 | if Print: |
|---|
| 3083 | pFile.write('\n Histogram: %s histogram Id: %d\n'%(histogram,hId)) |
|---|
| 3084 | pFile.write(135*'='+'\n') |
|---|
| 3085 | Units = {'C':' deg','T':' msec'} |
|---|
| 3086 | units = Units[controlDict[pfx+'histType'][2]] |
|---|
| 3087 | Limits = controlDict[pfx+'Limits'] |
|---|
| 3088 | pFile.write(' Instrument type: %s\n'%Sample['Type']) |
|---|
| 3089 | pFile.write(' Histogram limits: %8.2f%s to %8.2f%s\n'%(Limits[0],units,Limits[1],units)) |
|---|
| 3090 | if len(controlDict[pfx+'Exclude']): |
|---|
| 3091 | excls = controlDict[pfx+'Exclude'] |
|---|
| 3092 | for excl in excls: |
|---|
| 3093 | pFile.write(' Excluded region: %8.2f%s to %8.2f%s\n'%(excl[0],units,excl[1],units)) |
|---|
| 3094 | PrintSampleParms(Sample) |
|---|
| 3095 | PrintInstParms(Inst[0]) |
|---|
| 3096 | PrintBackground(Background) |
|---|
| 3097 | elif 'HKLF' in histogram: |
|---|
| 3098 | Histogram = Histograms[histogram] |
|---|
| 3099 | hId = Histogram['hId'] |
|---|
| 3100 | pfx = ':'+str(hId)+':' |
|---|
| 3101 | controlDict[pfx+'wtFactor'] = Histogram['wtFactor'] |
|---|
| 3102 | Inst = Histogram['Instrument Parameters'][0] |
|---|
| 3103 | controlDict[pfx+'histType'] = Inst['Type'][0] |
|---|
| 3104 | if 'X' in Inst['Type'][0]: |
|---|
| 3105 | histDict[pfx+'Lam'] = Inst['Lam'][1] |
|---|
| 3106 | controlDict[pfx+'keV'] = 12.397639/histDict[pfx+'Lam'] |
|---|
| 3107 | elif 'NC' in Inst['Type'][0]: |
|---|
| 3108 | histDict[pfx+'Lam'] = Inst['Lam'][1] |
|---|
| 3109 | return histVary,histDict,controlDict |
|---|
| 3110 | |
|---|
| 3111 | def SetHistogramData(parmDict,sigDict,Histograms,FFtables,Print=True,pFile=None): |
|---|
| 3112 | 'needs a doc string' |
|---|
| 3113 | |
|---|
| 3114 | def SetBackgroundParms(pfx,Background,parmDict,sigDict): |
|---|
| 3115 | Back = Background[0] |
|---|
| 3116 | DebyePeaks = Background[1] |
|---|
| 3117 | lenBack = len(Back[3:]) |
|---|
| 3118 | backSig = [0 for i in range(lenBack+3*DebyePeaks['nDebye']+4*DebyePeaks['nPeaks'])] |
|---|
| 3119 | for i in range(lenBack): |
|---|
| 3120 | Back[3+i] = parmDict[pfx+'Back;'+str(i)] |
|---|
| 3121 | if pfx+'Back;'+str(i) in sigDict: |
|---|
| 3122 | backSig[i] = sigDict[pfx+'Back;'+str(i)] |
|---|
| 3123 | if DebyePeaks['nDebye']: |
|---|
| 3124 | for i in range(DebyePeaks['nDebye']): |
|---|
| 3125 | names = [pfx+'DebyeA;'+str(i),pfx+'DebyeR;'+str(i),pfx+'DebyeU;'+str(i)] |
|---|
| 3126 | for j,name in enumerate(names): |
|---|
| 3127 | DebyePeaks['debyeTerms'][i][2*j] = parmDict[name] |
|---|
| 3128 | if name in sigDict: |
|---|
| 3129 | backSig[lenBack+3*i+j] = sigDict[name] |
|---|
| 3130 | if DebyePeaks['nPeaks']: |
|---|
| 3131 | for i in range(DebyePeaks['nPeaks']): |
|---|
| 3132 | names = [pfx+'BkPkpos;'+str(i),pfx+'BkPkint;'+str(i), |
|---|
| 3133 | pfx+'BkPksig;'+str(i),pfx+'BkPkgam;'+str(i)] |
|---|
| 3134 | for j,name in enumerate(names): |
|---|
| 3135 | DebyePeaks['peaksList'][i][2*j] = parmDict[name] |
|---|
| 3136 | if name in sigDict: |
|---|
| 3137 | backSig[lenBack+3*DebyePeaks['nDebye']+4*i+j] = sigDict[name] |
|---|
| 3138 | return backSig |
|---|
| 3139 | |
|---|
| 3140 | def SetInstParms(pfx,Inst,parmDict,sigDict): |
|---|
| 3141 | instSig = {} |
|---|
| 3142 | insKeys = list(Inst.keys()) |
|---|
| 3143 | insKeys.sort() |
|---|
| 3144 | for item in insKeys: |
|---|
| 3145 | insName = pfx+item |
|---|
| 3146 | Inst[item][1] = parmDict[insName] |
|---|
| 3147 | if insName in sigDict: |
|---|
| 3148 | instSig[item] = sigDict[insName] |
|---|
| 3149 | else: |
|---|
| 3150 | instSig[item] = 0 |
|---|
| 3151 | return instSig |
|---|
| 3152 | |
|---|
| 3153 | def SetSampleParms(pfx,Sample,parmDict,sigDict): |
|---|
| 3154 | if 'Bragg' in Sample['Type']: #Bragg-Brentano |
|---|
| 3155 | sampSig = [0 for i in range(5)] |
|---|
| 3156 | for i,item in enumerate(['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']): |
|---|
| 3157 | Sample[item][0] = parmDict[pfx+item] |
|---|
| 3158 | if pfx+item in sigDict: |
|---|
| 3159 | sampSig[i] = sigDict[pfx+item] |
|---|
| 3160 | elif 'Debye' in Sample['Type']: #Debye-Scherrer |
|---|
| 3161 | sampSig = [0 for i in range(4)] |
|---|
| 3162 | for i,item in enumerate(['Scale','Absorption','DisplaceX','DisplaceY']): |
|---|
| 3163 | Sample[item][0] = parmDict[pfx+item] |
|---|
| 3164 | if pfx+item in sigDict: |
|---|
| 3165 | sampSig[i] = sigDict[pfx+item] |
|---|
| 3166 | return sampSig |
|---|
| 3167 | |
|---|
| 3168 | def PrintBackgroundSig(Background,backSig): |
|---|
| 3169 | Back = Background[0] |
|---|
| 3170 | DebyePeaks = Background[1] |
|---|
| 3171 | valstr = ' value : ' |
|---|
| 3172 | sigstr = ' sig : ' |
|---|
| 3173 | refine = False |
|---|
| 3174 | for i,back in enumerate(Back[3:]): |
|---|
| 3175 | valstr += '%10.4g'%(back) |
|---|
| 3176 | if Back[1]: |
|---|
| 3177 | refine = True |
|---|
| 3178 | sigstr += '%10.4g'%(backSig[i]) |
|---|
| 3179 | else: |
|---|
| 3180 | sigstr += 10*' ' |
|---|
| 3181 | if refine: |
|---|
| 3182 | pFile.write('\n Background function: %s\n'%Back[0]) |
|---|
| 3183 | pFile.write(valstr+'\n') |
|---|
| 3184 | pFile.write(sigstr+'\n') |
|---|
| 3185 | if DebyePeaks['nDebye']: |
|---|
| 3186 | ifAny = False |
|---|
| 3187 | ptfmt = "%12.3f" |
|---|
| 3188 | names = ' names :' |
|---|
| 3189 | ptstr = ' values:' |
|---|
| 3190 | sigstr = ' esds :' |
|---|
| 3191 | for item in sigDict: |
|---|
| 3192 | if 'Debye' in item: |
|---|
| 3193 | ifAny = True |
|---|
| 3194 | names += '%12s'%(item) |
|---|
| 3195 | ptstr += ptfmt%(parmDict[item]) |
|---|
| 3196 | sigstr += ptfmt%(sigDict[item]) |
|---|
| 3197 | if ifAny: |
|---|
| 3198 | pFile.write('\n Debye diffuse scattering coefficients\n') |
|---|
| 3199 | pFile.write(names+'\n') |
|---|
| 3200 | pFile.write(ptstr+'\n') |
|---|
| 3201 | pFile.write(sigstr+'\n') |
|---|
| 3202 | if DebyePeaks['nPeaks']: |
|---|
| 3203 | pFile.write('\n Single peak coefficients:\n') |
|---|
| 3204 | parms = ['BkPkpos','BkPkint','BkPksig','BkPkgam'] |
|---|
| 3205 | line = ' peak no. ' |
|---|
| 3206 | for parm in parms: |
|---|
| 3207 | line += '%14s%12s'%(parm.center(14),'esd'.center(12)) |
|---|
| 3208 | pFile.write(line+'\n') |
|---|
| 3209 | for ip in range(DebyePeaks['nPeaks']): |
|---|
| 3210 | ptstr = ' %4d '%(ip) |
|---|
| 3211 | for parm in parms: |
|---|
| 3212 | fmt = '%14.3f' |
|---|
| 3213 | efmt = '%12.3f' |
|---|
| 3214 | if parm == 'BkPkpos': |
|---|
| 3215 | fmt = '%14.4f' |
|---|
| 3216 | efmt = '%12.4f' |
|---|
| 3217 | name = pfx+parm+';%d'%(ip) |
|---|
| 3218 | ptstr += fmt%(parmDict[name]) |
|---|
| 3219 | if name in sigDict: |
|---|
| 3220 | ptstr += efmt%(sigDict[name]) |
|---|
| 3221 | else: |
|---|
| 3222 | ptstr += 12*' ' |
|---|
| 3223 | pFile.write(ptstr+'\n') |
|---|
| 3224 | sumBk = np.array(Histogram['sumBk']) |
|---|
| 3225 | pFile.write(' Background sums: empirical %.3g, Debye %.3g, peaks %.3g, Total %.3g\n'% |
|---|
| 3226 | (sumBk[0],sumBk[1],sumBk[2],np.sum(sumBk))) |
|---|
| 3227 | |
|---|
| 3228 | def PrintInstParmsSig(Inst,instSig): |
|---|
| 3229 | refine = False |
|---|
| 3230 | insKeys = list(instSig.keys()) |
|---|
| 3231 | insKeys.sort() |
|---|
| 3232 | iBeg = 0 |
|---|
| 3233 | Ok = True |
|---|
| 3234 | while Ok: |
|---|
| 3235 | ptlbls = ' names :' |
|---|
| 3236 | ptstr = ' value :' |
|---|
| 3237 | sigstr = ' sig :' |
|---|
| 3238 | iFin = min(iBeg+9,len(insKeys)) |
|---|
| 3239 | for name in insKeys[iBeg:iFin]: |
|---|
| 3240 | if name not in ['Type','Lam1','Lam2','Azimuth','Source','fltPath']: |
|---|
| 3241 | ptlbls += '%12s' % (name) |
|---|
| 3242 | ptstr += '%12.6f' % (Inst[name][1]) |
|---|
| 3243 | if instSig[name]: |
|---|
| 3244 | refine = True |
|---|
| 3245 | sigstr += '%12.6f' % (instSig[name]) |
|---|
| 3246 | else: |
|---|
| 3247 | sigstr += 12*' ' |
|---|
| 3248 | if refine: |
|---|
| 3249 | pFile.write('\n Instrument Parameters:\n') |
|---|
| 3250 | pFile.write(ptlbls+'\n') |
|---|
| 3251 | pFile.write(ptstr+'\n') |
|---|
| 3252 | pFile.write(sigstr+'\n') |
|---|
| 3253 | iBeg = iFin |
|---|
| 3254 | if iBeg == len(insKeys): |
|---|
| 3255 | Ok = False |
|---|
| 3256 | |
|---|
| 3257 | def PrintSampleParmsSig(Sample,sampleSig): |
|---|
| 3258 | ptlbls = ' names :' |
|---|
| 3259 | ptstr = ' values:' |
|---|
| 3260 | sigstr = ' sig :' |
|---|
| 3261 | refine = False |
|---|
| 3262 | if 'Bragg' in Sample['Type']: |
|---|
| 3263 | for i,item in enumerate(['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']): |
|---|
| 3264 | ptlbls += '%14s'%(item) |
|---|
| 3265 | ptstr += '%14.4f'%(Sample[item][0]) |
|---|
| 3266 | if sampleSig[i]: |
|---|
| 3267 | refine = True |
|---|
| 3268 | sigstr += '%14.4f'%(sampleSig[i]) |
|---|
| 3269 | else: |
|---|
| 3270 | sigstr += 14*' ' |
|---|
| 3271 | |
|---|
| 3272 | elif 'Debye' in Sample['Type']: #Debye-Scherrer |
|---|
| 3273 | for i,item in enumerate(['Scale','Absorption','DisplaceX','DisplaceY']): |
|---|
| 3274 | ptlbls += '%14s'%(item) |
|---|
| 3275 | ptstr += '%14.4f'%(Sample[item][0]) |
|---|
| 3276 | if sampleSig[i]: |
|---|
| 3277 | refine = True |
|---|
| 3278 | sigstr += '%14.4f'%(sampleSig[i]) |
|---|
| 3279 | else: |
|---|
| 3280 | sigstr += 14*' ' |
|---|
| 3281 | |
|---|
| 3282 | if refine: |
|---|
| 3283 | pFile.write('\n Sample Parameters:\n') |
|---|
| 3284 | pFile.write(ptlbls+'\n') |
|---|
| 3285 | pFile.write(ptstr+'\n') |
|---|
| 3286 | pFile.write(sigstr+'\n') |
|---|
| 3287 | |
|---|
| 3288 | histoList = list(Histograms.keys()) |
|---|
| 3289 | histoList.sort() |
|---|
| 3290 | for histogram in histoList: |
|---|
| 3291 | if 'PWDR' in histogram: |
|---|
| 3292 | Histogram = Histograms[histogram] |
|---|
| 3293 | hId = Histogram['hId'] |
|---|
| 3294 | pfx = ':'+str(hId)+':' |
|---|
| 3295 | Background = Histogram['Background'] |
|---|
| 3296 | backSig = SetBackgroundParms(pfx,Background,parmDict,sigDict) |
|---|
| 3297 | |
|---|
| 3298 | Inst = Histogram['Instrument Parameters'][0] |
|---|
| 3299 | instSig = SetInstParms(pfx,Inst,parmDict,sigDict) |
|---|
| 3300 | |
|---|
| 3301 | Sample = Histogram['Sample Parameters'] |
|---|
| 3302 | sampSig = SetSampleParms(pfx,Sample,parmDict,sigDict) |
|---|
| 3303 | |
|---|
| 3304 | pFile.write('\n Histogram: %s histogram Id: %d\n'%(histogram,hId)) |
|---|
| 3305 | pFile.write(135*'='+'\n') |
|---|
| 3306 | pFile.write(' PWDR histogram weight factor = '+'%.3f\n'%(Histogram['wtFactor'])) |
|---|
| 3307 | pFile.write(' Final refinement wR = %.2f%% on %d observations in this histogram\n'% |
|---|
| 3308 | (Histogram['Residuals']['wR'],Histogram['Residuals']['Nobs'])) |
|---|
| 3309 | pFile.write(' Other residuals: R = %.2f%%, R-bkg = %.2f%%, wR-bkg = %.2f%% wRmin = %.2f%%\n'% |
|---|
| 3310 | (Histogram['Residuals']['R'],Histogram['Residuals']['Rb'],Histogram['Residuals']['wR'],Histogram['Residuals']['wRmin'])) |
|---|
| 3311 | if Print: |
|---|
| 3312 | pFile.write(' Instrument type: %s\n'%Sample['Type']) |
|---|
| 3313 | if FFtables != None and 'N' not in Inst['Type'][0]: |
|---|
| 3314 | PrintFprime(FFtables,pfx,pFile) |
|---|
| 3315 | PrintSampleParmsSig(Sample,sampSig) |
|---|
| 3316 | PrintInstParmsSig(Inst,instSig) |
|---|
| 3317 | PrintBackgroundSig(Background,backSig) |
|---|
| 3318 | |
|---|
