Changeset 3621 for trunk/GSASIIlattice.py

Timestamp:

Sep 26, 2018 1:10:30 PM (4 years ago)

Author:

vondreele

Message:

Modify Transform tool to allow setting spins & displaying operators
Transform operation matches mag space group selection from Bilbao
select nonstandard orthorhombic works (except P 2221 & P 2'2'21) - get same set of mag atom site symmetries

File:

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

trunk/GSASIIlattice.py

@@ -337 +337 @@
         newPhase['Draw Atoms'] = []
     for atom in newAtoms:
-        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]+Uvec,invTrans,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)
@@ -361 +361 @@
     cba = np.rot90(np.eye(3))
     cba[1,1] *= -1      #makes c-ba
-    Mats = {'abc':abc,'cab':np.roll(abc,1,1),'bca':np.roll(abc,2,1),
+    Mats = {'abc':abc,'cab':np.roll(abc,2,1),'bca':np.roll(abc,1,1),
             'acb':np.roll(cba,1,1),'bac':np.roll(cba,2,1),'cba':cba}        #ok
     BNS = {'A':{'abc':'A','cab':'C','bca':'B','acb':'A','bac':'B','cba':'C'},   
@@ -382 +382 @@
         lattSym = G2spc.getlattSym(Trans)
         SpGrp = SGData['SpGrp']
-        NTrans = np.inner(Mats[lattSym],Trans.T)        #ok
-        spn[1:4] = np.inner(np.abs(Mats[lattSym]),spn[1:4])         #ok
-        SGsym = G2spc.getlattSym(nl.inv(Mats[lattSym]).T)
+        NTrans = np.inner(Mats[lattSym].T,Trans.T)        #ok
+        spn[1:4] = np.inner(np.abs(nl.inv(Mats[lattSym])),spn[1:4])         #ok
+        SGsym = G2spc.getlattSym(nl.inv(Mats[lattSym]))
         
         if lattSym != 'abc':