Changeset 3377 for trunk/GSASIIstrIO.py


Ignore:
Timestamp:
May 9, 2018 3:50:11 PM (3 years ago)
Author:
vondreele
Message:

revise sequential refinement to retain previous runs & update those refined with new values.
provide a "Clear seq. results" button

File:
1 edited

Legend:

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Added
Removed
  • trunk/GSASIIstrIO.py

    r3373 r3377  
    15621562    varyList = covData['varyList']
    15631563    covMatrix = covData['covMatrix']
    1564     vcov = G2mth.getVCov(RMnames,varyList,covMatrix)
    1565     if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']:
    1566         vcov[1,1] = vcov[3,3] = vcov[0,1] = vcov[1,0] = vcov[0,0]
    1567         vcov[1,3] = vcov[3,1] = vcov[0,3] = vcov[3,0] = vcov[0,0]
    1568         vcov[1,2] = vcov[2,1] = vcov[2,3] = vcov[3,2] = vcov[0,2]
    1569     elif SGData['SGLaue'] in ['m3','m3m']:
    1570         vcov[0:3,0:3] = vcov[0,0]
    1571     elif SGData['SGLaue'] in ['4/m', '4/mmm']:
    1572         vcov[0:2,0:2] = vcov[0,0]
    1573         vcov[1,2] = vcov[2,1] = vcov[0,2]
    1574     elif SGData['SGLaue'] in ['3R','3mR']:
    1575         vcov[0:3,0:3] = vcov[0,0]
    1576 #        vcov[4,4] = vcov[5,5] = vcov[3,3]
    1577         vcov[3:6,3:6] = vcov[3,3]
    1578         vcov[0:3,3:6] = vcov[0,3]
    1579         vcov[3:6,0:3] = vcov[3,0]
     1564    if len(covMatrix):
     1565        vcov = G2mth.getVCov(RMnames,varyList,covMatrix)
     1566        if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']:
     1567            vcov[1,1] = vcov[3,3] = vcov[0,1] = vcov[1,0] = vcov[0,0]
     1568            vcov[1,3] = vcov[3,1] = vcov[0,3] = vcov[3,0] = vcov[0,0]
     1569            vcov[1,2] = vcov[2,1] = vcov[2,3] = vcov[3,2] = vcov[0,2]
     1570        elif SGData['SGLaue'] in ['m3','m3m']:
     1571            vcov[0:3,0:3] = vcov[0,0]
     1572        elif SGData['SGLaue'] in ['4/m', '4/mmm']:
     1573            vcov[0:2,0:2] = vcov[0,0]
     1574            vcov[1,2] = vcov[2,1] = vcov[0,2]
     1575        elif SGData['SGLaue'] in ['3R','3mR']:
     1576            vcov[0:3,0:3] = vcov[0,0]
     1577    #        vcov[4,4] = vcov[5,5] = vcov[3,3]
     1578            vcov[3:6,3:6] = vcov[3,3]
     1579            vcov[0:3,3:6] = vcov[0,3]
     1580            vcov[3:6,0:3] = vcov[3,0]
     1581    else:
     1582        vcov = np.eye(6)
    15801583    delt = 1.e-9
    15811584    drVdA = np.zeros(6)
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