Changeset 579

Timestamp:

Apr 27, 2012 1:59:10 PM (12 years ago)

Author:

vondreele

Message:

small fix to charge flipping

File:

• trunk/GSASIImath.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -647 +647 @@
             E = np.sqrt(ref[8])/ff
             ph = ref[10]
-#            ph = rn.uniform(0.,360.)
+            ph = rn.uniform(0.,360.)
             for i,hkl in enumerate(ref[11]):
                 hkl = np.asarray(hkl,dtype='i')
@@ -717 +717 @@
     def rhoCalc(parms,rX,rY,rZ,res,SGLaue):
         Mag,x0,y0,z0,sig = parms
-        return norm*Mag*np.exp(-((x0-rX)**2+(y0-rY)**2+(z0-rZ)**2)/(2.*sig**2))/(sig*res**3)
+        if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
+            return norm*Mag*np.exp(-((x0-rX)**2+(y0-rY)**2+(x0-rX)*(y0-rY)+(z0-rZ)**2)/(2.*sig**2))/(sig*res**3)
+        else:
+            return norm*Mag*np.exp(-((x0-rX)**2+(y0-rY)**2+(z0-rZ)**2)/(2.*sig**2))/(sig*res**3)
         
     def peakFunc(parms,rX,rY,rZ,rho,res,SGLaue):