Changeset 4992 for trunk/GSASIIstrMath.py

Timestamp:

Jul 8, 2021 8:41:49 AM (21 months ago)

Author:

vondreele

Message:

some incomm. mag. str changes
fix BondRadii? issue in structure drawing
expand limits on frac to be -1 to 1 (not 0 to 1) & Uiso to be -.25 to 25 (not 0 to .25)
remove a layerData.GetSizer?().Clear(True) - caused crash & now obsolete
fix ballScale bug in GUI

File:

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

trunk/GSASIIstrMath.py

@@ -1613 +1613 @@
             MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T   #Nref,Natm
             TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Mdata*Fdata*MF/(2*Nops)     #Nref,Natm
-            HM = np.inner(uAmat,HP.T)                    #put into cartesian space X||H,Z||H*L; uAmat better than uBmat
+            HM = np.inner(Bmat,HP.T)                    #put into cartesian space X||H,Z||H*L; 
             eM = (HM/np.sqrt(np.sum(HM**2,axis=0))).T    # normalize  HP  Nref,hkl=Unit vectors || Q
 
@@ -1634 +1634 @@
             fbsm = np.sum(np.sum(fbms,axis=-2),axis=-2)
 #put into cartesian space
-            facm = np.inner(fasm,uBmat.T)
-            fbcm = np.inner(fbsm,uBmat.T)
+            facm = np.inner(fasm,uAmat)
+            fbcm = np.inner(fbsm,uAmat)
 #form e.F dot product
             eDotFa = np.sum(eM[:,nxs,:]*facm,axis=-1)    #Nref,Ntau