Changeset 2478 for trunk/GSASIIstrIO.py


Ignore:
Timestamp:
Sep 23, 2016 1:43:24 PM (5 years ago)
Author:
vondreele
Message:

work up to magnetic structure factor calcs.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrIO.py

    r2474 r2478  
    190190    rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
    191191    rbVary,rbDict = GetRigidBodyModels(rigidbodyDict,Print=False)
    192     Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,maxSSwave = GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
     192    Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = \
     193        GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
    193194    hapVary,hapDict,controlDict = GetHistogramPhaseData(Phases,Histograms,Print=False)
    194195    histVary,histDict,controlDict = GetHistogramData(Histograms,Print=False)
     
    10971098        FFtables.update(FFtable)
    10981099        BLtables.update(BLtable)
     1100        phaseDict[pfx+'isMag'] = False
    10991101        if General['Type'] == 'magnetic':
    1100             MFtable = G2el.GetMFtable(General['AtomTypes'])
     1102            MFtable = G2el.GetMFtable(General['AtomTypes'],General['Lande g'])
    11011103            MFtables.update(MFtable)
     1104            phaseDict[pfx+'isMag'] = True
    11021105        Atoms = PhaseData[name]['Atoms']
    11031106        if Atoms and not General.get('doPawley'):
     
    13551358            phaseVary += pawleyVary
    13561359               
    1357     return Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,maxSSwave
     1360    return Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave
    13581361   
    13591362def cellFill(pfx,SGData,parmDict,sigDict):
     
    22762279                    Uniq = []
    22772280                    Phi = []
     2281                    useExt = 'magnetic' in Phases[phase]['General']['Type'] and 'N' in inst['Type'][0]
    22782282                    if Phases[phase]['General'].get('Modulated',False):
    22792283                        ifSuper = True
     
    22832287                            ext,mul,uniq,phi = G2spc.GenHKLf([h,k,l],SGData)
    22842288                            mul *= 2      # for powder overlap of Friedel pairs
    2285                             if m or not ext:
     2289                            if m or not ext or useExt:
    22862290                                if 'C' in inst['Type'][0]:
    22872291                                    pos = G2lat.Dsp2pos(inst,d)
     
    23062310                            ext,mul,uniq,phi = G2spc.GenHKLf([h,k,l],SGData)
    23072311                            mul *= 2      # for powder overlap of Friedel pairs
    2308                             if ext:
     2312                            if ext and not useExt:
    23092313                                continue
    23102314                            if 'C' in inst['Type'][0]:
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