Changeset 4347 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Mar 7, 2020 5:43:13 AM (3 years ago)
Author:
vondreele
Message:

restrict G(R) plots to Rmax - sphere enclosed by big box model in RMCProfile

File:
1 edited

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  • trunk/GSASIIpwd.py

    r4342 r4347  
    22112211    newPhase['General']['SGData'] = G2spc.SpcGroup('P 1')[1]
    22122212    newPhase['General']['Cell'][1:] = G2lat.TransformCell(Cell,Trans)
     2213    GB = G2lat.cell2Gmat( newPhase['General']['Cell'][1:7])[0]
     2214    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.
    22132215    newPhase,Atcodes = G2lat.TransformPhase(Phase,newPhase,Trans,np.zeros(3),np.zeros(3),ifMag=False)
    22142216    Natm = np.core.defchararray.count(np.array(Atcodes),'+')    #no. atoms in original unit cell
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