Changeset 2562 for trunk/GSASIIstrIO.py


Ignore:
Timestamp:
Dec 6, 2016 12:52:55 PM (5 years ago)
Author:
vondreele
Message:

more work on CellEsds?

File:
1 edited

Legend:

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  • trunk/GSASIIstrIO.py

    r2560 r2562  
    15321532    covMatrix = covData['covMatrix']
    15331533    vcov = G2mth.getVCov(RMnames,varyList,covMatrix)
     1534    if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']:
     1535        vcov[1,1] = vcov[3,3] = vcov[1,3] = vcov[3,1] = vcov[0,0]
     1536        vcov[0,1] = vcov[1,0] = vcov[0,3] = vcov[3,0] = vcov[0,0]
     1537        vcov[1,2] = vcov[2,1] = vcov[2,3] = vcov[3,2] = vcov[0,2]
     1538    elif SGData['SGLaue'] in ['m3','m3m']:
     1539        vcov[0:3,0:3] = vcov[0,0]
     1540    elif SGData['SGLaue'] in ['4/m', '4/mmm']:
     1541        vcov[0:2,0:2] = vcov[0,0]
     1542        vcov[1,2] = vcov[2,1] = vcov[0,2]
     1543    elif SGData['SGLaue'] in ['3R','3mR']:
     1544        vcov[0:2,0:2] = vcov[0,0]
     1545        vcov[4,4] = vcov[5,5] = vcov[3,3]
     1546        vcov[0:3,3:6] = vcov[0,3]
     1547        vcov[3:6,0:3] = vcov[3,0]
    15341548    Ax = np.array(A)
    15351549    Ax[3:] /= 2.
     
    15451559    sigVol = Vol**3*np.sqrt(srcvlsq)/2.         #ok - checks with GSAS
    15461560   
    1547     if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']:
    1548         vcov[1,1] = vcov[3,3] = vcov[0,0]
    1549         vcov[1,2] = vcov[2,1] = vcov[3,1] = vcov[1,3] = vcov[2,3] = vcov[3,2] = vcov[0,2]
    1550         vcov[0,1] = vcov[1,0] = vcov[0,3] = vcov[3,0] = 1.0
    15511561    R123 = Ax[0]*Ax[1]*Ax[2]
    15521562    dsasdg = np.zeros((3,6))
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