Changeset 4415 for trunk/GSASIIimage.py


Ignore:
Timestamp:
May 7, 2020 12:17:26 PM (18 months ago)
Author:
vondreele
Message:

change export_PDB to handle fullrmc pdb files
implement Wenqian's mod for the geometric image correction
TransformPhase? & FillUnitCell? now have option to not force atoms to new unit cell (default=True)
refactor FillAtomLookup?
change FindAllNeighbors? to optionally give short output
remove result of double click on Uiso column heading
many additions & changes for fulrmc GUI, etc.
comment out obsolete MPLsubplots from G2plot - no longer needed (pre mpl 2.2)
modify PDB importer to handle fullrmc pdb files.

File:
1 edited

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  • trunk/GSASIIimage.py

    r4350 r4415  
    571571    dist = data['distance']/npcosd(tilt)
    572572    x0 = data['distance']*nptand(tilt)
     573    x0x = x0*npcosd(data['rotation'])
     574    x0y = x0*npsind(data['rotation'])
    573575    MN = -np.inner(makeMat(data['rotation'],2),makeMat(tilt,0))
    574576    distsq = data['distance']**2
    575577    dx = x-data['center'][0]
    576578    dy = y-data['center'][1]
    577     G = ((dx-x0)**2+dy**2+distsq)/distsq       #for geometric correction = 1/cos(2theta)^2 if tilt=0.
     579    G = ((dx-x0x)**2+(dy-x0y)**2+distsq)/distsq       #for geometric correction = 1/cos(2theta)^2 if tilt=0.
    578580    Z = np.dot(np.dstack([dx.T,dy.T,np.zeros_like(dx.T)]),MN).T[2]
    579581    xyZ = dx**2+dy**2-Z**2   
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