Changeset 4440 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
May 26, 2020 10:44:15 AM (2 years ago)
Author:
vondreele
Message:

fix atom draw update problem when atoms not in unit cell2Arelated fixes for RMCProfile & fullrmc big box building routines

File:
1 edited

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  • trunk/GSASIIpwd.py

    r4435 r4440  
    22412241    GB = G2lat.cell2Gmat( newPhase['General']['Cell'][1:7])[0]
    22422242    RMCPdict['Rmax'] = np.min(np.sqrt(np.array([1./G2lat.calc_rDsq2(H,GB) for H in [[1,0,0],[0,1,0],[0,0,1]]])))/2.
    2243     newPhase,Atcodes = G2lat.TransformPhase(Phase,newPhase,Trans,np.zeros(3),np.zeros(3),ifMag=False,Force=False)
     2243    newPhase,Atcodes = G2lat.TransformPhase(Phase,newPhase,Trans,np.zeros(3),np.zeros(3),ifMag=False,Force=True)
    22442244    Natm = np.core.defchararray.count(np.array(Atcodes),'+')    #no. atoms in original unit cell
    22452245    Natm = np.count_nonzero(Natm-1)
     
    27872787    newPhase['General']['SGData'] = G2spc.SpcGroup('P 1')[1]
    27882788    newPhase['General']['Cell'][1:] = G2lat.TransformCell(Cell,Trans.T)
    2789     newPhase,Atcodes = G2lat.TransformPhase(Phase,newPhase,Trans,np.zeros(3),np.zeros(3),ifMag=False,Force=False)
     2789    newPhase,Atcodes = G2lat.TransformPhase(Phase,newPhase,Trans,np.zeros(3),np.zeros(3),ifMag=False,Force=True)
    27902790    Atoms = newPhase['Atoms']
    27912791
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