Changeset 4719


Ignore:
Timestamp:
Jan 5, 2021 9:28:53 AM (8 months ago)
Author:
vondreele
Message:

add number/cell to site fraction apportion routine

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r4672 r4719  
    42674267                Atype1 = G2elem.FixValence(atomData[ind][ct])
    42684268                Afrac = atomData[ind][cx+3]
     4269                Amult = float(atomData[ind][cx+5])
    42694270                AtomInfo1 = G2elem.GetAtomInfo(Atype1)
    42704271                if Atype1 == Atype2:
     
    42754276                frac1 = (Z1*Afrac-Z2)/(Z1-Z2)
    42764277                bfrac1 = (B1*Afrac-B2)/(B1-B2)
    4277                 print(' For %s: X-ray based %s site fraction = %.3f, %s site fraction = %.3f'%(Aname1,Atype1,frac1,Atype2,(1.-frac1)))
    4278                 print('        neutron based %s site fraction = %.3f, %s site fraction = %.3f\n'%(Atype1,bfrac1,Atype2,(1.-bfrac1)))
     4278                print(' For %s: X-ray based site fractions %s = %.3f, %.3f/cell; %s = %.3f, %.3f/cell'     \
     4279                      %(Aname1,Atype1,frac1,frac1*Amult,Atype2,(1.-frac1),(1.-frac1)*Amult))
     4280                print('        neutron based site fractions %s = %.3f, %.3f/cell; %s = %.3f, %.3f/cell\n'      \
     4281                      %(Atype1,bfrac1,bfrac1*Amult,Atype2,(1.-bfrac1),(1.-bfrac1)*Amult))
    42794282                       
    42804283    def OnValidProtein(event):
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