Changeset 579


Ignore:
Timestamp:
Apr 27, 2012 1:59:10 PM (9 years ago)
Author:
vondreele
Message:

small fix to charge flipping

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImath.py

    r578 r579  
    647647            E = np.sqrt(ref[8])/ff
    648648            ph = ref[10]
    649 #            ph = rn.uniform(0.,360.)
     649            ph = rn.uniform(0.,360.)
    650650            for i,hkl in enumerate(ref[11]):
    651651                hkl = np.asarray(hkl,dtype='i')
     
    717717    def rhoCalc(parms,rX,rY,rZ,res,SGLaue):
    718718        Mag,x0,y0,z0,sig = parms
    719         return norm*Mag*np.exp(-((x0-rX)**2+(y0-rY)**2+(z0-rZ)**2)/(2.*sig**2))/(sig*res**3)
     719        if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
     720            return norm*Mag*np.exp(-((x0-rX)**2+(y0-rY)**2+(x0-rX)*(y0-rY)+(z0-rZ)**2)/(2.*sig**2))/(sig*res**3)
     721        else:
     722            return norm*Mag*np.exp(-((x0-rX)**2+(y0-rY)**2+(z0-rZ)**2)/(2.*sig**2))/(sig*res**3)
    720723       
    721724    def peakFunc(parms,rX,rY,rZ,rho,res,SGLaue):
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