Changeset 4175

Timestamp:

Oct 10, 2019 9:57:28 AM (4 years ago)

Author:

vondreele

Message:

fix transform for abc* matrix transposed; fix rounding issue fro transformed atoms
fix mag ss symmetry issues

Location:

trunk

Files:

• GSASIIlattice.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIspc.py (modified) (3 diffs)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIIlattice.py

@@ -344 +344 @@
         newPhase['Draw Atoms'] = []
     for atom in newAtoms:
-        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]+Uvec,invTrans.T,Vvec)%1.
+        xyz = TransformXYZ(atom[cx:cx+3]+Uvec,invTrans.T,Vvec)%1.
+        atom[cx:cx+3] = np.around(xyz,6)%1.
         if atom[cia] == 'A':
             atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],Trans)

trunk/GSASIIphsGUI.py

@@ -327 +327 @@
                 self.newCell[2:5] = [A[2,2],90.,90.]
                 a,b = G2lat.cell2AB(self.newCell[:6])
-                self.Trans = np.inner(a.T,B).T    #correct!
+                self.Trans = np.inner(B,a).T    #correct!
                 self.ifConstr = False
                 self.newSpGrp = 'P 1'

trunk/GSASIIspc.py

@@ -1309 +1309 @@
     Ncv = len(SGData['SGCen'])
     sgOp = [M for M,T in SGData['SGOps']]
+    detM = [nl.det(M) for M in sgOp]
     oprName = [GetOprPtrName(str(irtx)) for irtx in PackRot(SGData['SGOps'])]
     if SGData['SGInv'] and not SGData['SGFixed']:
         Nsym *= 2
+        detM += [nl.det(-M) for M in sgOp]
         sgOp += [-M for M,T in SGData['SGOps']]
         oprName += [GetOprPtrName(str(-irtx)) for irtx in PackRot(SGData['SGOps'])]
@@ -1317 +1319 @@
     sgOps = []
     OprNames = []
+    detMs = []
     for incv in range(Ncv):
         Nsyms += Nsym
         sgOps += sgOp
+        detMs += detM
         OprNames += oprName
     if SGData['SGFixed']:
@@ -1338 +1342 @@
                 except IndexError:
                     FlpSpn = [1,]+FlpSpn
-                    SpnFlp = np.concatenate((SpnFlp,SpnFlp[:Nsym]*FlpSpn[Nfl+incv-1]))                    
-    detM = [nl.det(M) for M in sgOp]
-    MagMom = SpnFlp*np.array(Ncv*detM)      #duplicate for no. centerings
+                    SpnFlp = np.concatenate((SpnFlp,SpnFlp[:Nsym]*FlpSpn[Nfl+incv-1]))
+        if SGData['SGGray']:
+           SpnFlp = np.concatenate((SpnFlp,-SpnFlp))
+           detMs =2*detMs                   
+    MagMom = SpnFlp*np.array(detMs)      #duplicate for no. centerings
     SGData['MagMom'] = MagMom
     return OprNames,SpnFlp

trunk/GSASIIstrMath.py

@@ -1487 +1487 @@
     SGInv = SGData['SGInv']
     SGMT = np.array([ops[0].T for ops in SGData['SGOps']])
-#    Ncen = len(SGData['SGCen'])
+    Ncen = len(SGData['SGCen'])
     Nops = len(SGMT)*(1+SGData['SGInv'])
     SSGMT = np.array([ops[0].T for ops in SSGData['SSGOps']])
@@ -1620 +1620 @@
                 fams += fam0[:,nxs,:,:,:]
                 fbms += fbm0[:,nxs,:,:,:]
+            else:
+                fams *= Ncen
+                fbms *= Ncen
                 
 # do sum on ops, atms 1st