Changeset 4158


Ignore:
Timestamp:
Sep 24, 2019 9:32:12 AM (2 years ago)
Author:
vondreele
Message:

fix cif importer to read B values for Uiso

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrMath.py

    r4156 r4158  
    15991599            sinm = np.sin(phasem)
    16001600            MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T   #Nref,Natm
    1601             TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Mdata*Fdata*MF/(2.*Nops)     #Nref,Natm
     1601            TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Mdata*Fdata*MF/(2*Nops)     #Nref,Natm
    16021602                     
    16031603            HM = np.inner(uBmat,HP.T)                            #put into cartesian space X||H,Z||H*L
  • trunk/imports/G2phase_CIF.py

    r3783 r4158  
    468468                        if uisoval is not None:
    469469                            atomlist[10] = uisoval
     470                    elif key == '_atom_site_b_iso_or_equiv':
     471                        uisoval = cif.get_number_with_esd(val)[0]
     472                        if uisoval is not None:
     473                            atomlist[10] = uisoval/(8*np.pi**2)
    470474                if not atomlist[1] and atomlist[0]:
    471475                    typ = atomlist[0].rstrip('0123456789-+')
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