Skip to content

Commit f7f540b

Browse files
committed
replace powder expression with SC one since Uniq now expanded
1 parent 9cd5315 commit f7f540b

1 file changed

Lines changed: 2 additions & 1 deletion

File tree

GSASII/GSASIIstrMath.py

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1237,7 +1237,8 @@ def StructureFactor2(refDict,G,hfx,pfx,SGData,calcControls,parmDict):
12371237
fas = np.sum(np.sum(fa,axis=-1),axis=-1) #real 2 x blkSize x nTwin; sum over atoms & uniq hkl
12381238
fbs = np.sum(np.sum(fb,axis=-1),axis=-1) #imag
12391239
if 'P' in hType: #PXC, PNC & PNT: F^2 = A[0]^2 + A[1]^2 + B[0]^2 + B[1]^2
1240-
refl.T[9] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)
1240+
# refl.T[9] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)
1241+
refl.T[9] = np.sum(fas[:,:],axis=0)**2+np.sum(fbs[:,:],axis=0)**2 #FcT from primary twin element
12411242
refl.T[10] = atan2d(fbs[0],fas[0]) #ignore f' & f"
12421243
else: #HKLF: F^2 = (A[0]+A[1])^2 + (B[0]+B[1])^2
12431244
if len(TwinLaw) > 1:

0 commit comments

Comments
 (0)