Changeset 3594 for trunk/GSASIIlattice.py

Timestamp:

Sep 12, 2018 3:09:51 PM (4 years ago)

Author:

vondreele

Message:

fix vector problem in FindNonstandard? that messed up nonstandard atom positions.

File:

• trunk/GSASIIlattice.py (modified) (3 diffs)

trunk/GSASIIlattice.py

@@ -334 +334 @@
         newPhase['Draw Atoms'] = []
     for atom in newAtoms:
-        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]-Uvec,invTrans.T,Vvec)%1.
+        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]+Uvec,invTrans.T,Vvec)%1.
         if atom[cia] == 'A':
             atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],Trans)
@@ -378 +378 @@
         lattSym = G2spc.getlattSym(Trans)
         SpGrp = SGData['SpGrp']
-        NUvec = np.inner(Uvec,Mats[lattSym])    #ok
         NTrans = np.inner(Mats[lattSym],Trans.T)        #ok
         spn[1:4] = np.inner(np.abs(Mats[lattSym]),spn[1:4])         #ok
-        SGsym = G2spc.getlattSym(Mats[lattSym])
+        SGsym = G2spc.getlattSym(nl.inv(Mats[lattSym]).T)
         
         if lattSym != 'abc':
-            NSG = G2spc.altSettingOrtho[SpGrp].get(SGsym,SpGrp).replace("'",'').split(' ')
+            NSG = G2spc.altSettingOrtho[SpGrp][SGsym].replace("'",'').split(' ')
             Bns = ''
             if bns:
@@ -394 +393 @@
                         NSG[ifld] += "'"
             Nresult = [''.join(NSG)+'  ',Bns]
-            return Nresult,NUvec,NTrans
+            return Nresult,Uvec,NTrans
         else:
             Nresult = [SpGrp,'']