Changeset 910

Timestamp:

May 16, 2013 1:29:11 PM (9 years ago)

Author:

vondreele

Message:

closer to RB
fix plot problem

Location:

trunk

Files:

• GSASIImath.py (modified) (3 diffs)
• GSASIIplot.py (modified) (3 diffs)
• GSASIIstruct.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -204 +204 @@
             UIJ = atom[cia+2:cia+8]
                 
-def TLS2Uij(xyz,g,Amat,rbObj):
+def TLS2Uij(xyz,g,Amat,rbObj):    #not used anywhere, but could be?
     TLStype,TLS = rbObj['ThermalMotion'][:2]
     Tmat = np.zeros((3,3))
@@ -296 +296 @@
     if 'S' in TLStype:
         S = np.array(TLS[12:])*(np.pi/180.)
-    g = np.inner(Bmat,Bmat.T)
+    g = np.inner(Bmat,Bmat)
     gvec = 1./np.sqrt(np.array([g[0][0]**2,g[1][1]**2,g[2][2]**2,
         g[0][0]*g[1][1],g[0][0]*g[2][2],g[1][1]*g[2][2]]))
@@ -317 +317 @@
                 S[0]*X[1]-S[1]*X[2]+S[7]*X[0]
             Umat = G2lat.U6toUij(U)
-            beta = np.inner(np.inner(Bmat,Umat),Bmat.T)
+            beta = np.inner(np.inner(Bmat.T,Umat),Bmat)
             Uout.append(['A',0.0,]+list(G2lat.UijtoU6(beta)*gvec))
         else:

trunk/GSASIIplot.py

@@ -2629 +2629 @@
         flipData = generalData['Flip']                        
         flipData['mapRoll'] = [0,0,0]
-    cx,ct,cs,ci = drawingData['atomPtrs']
     Wt = np.array([255,255,255])
     Rd = np.array([255,0,0])
@@ -2694 +2693 @@
             key = str(event.key).upper()
         indx = drawingData['selectedAtoms']
+        cx,ct = drawingData['atomPtrs'][:2]
         if key in ['C']:
             drawingData['viewPoint'] = [[.5,.5,.5],[0,0]]
@@ -2772 +2772 @@
                         SetSelectedAtoms(i,Add)
         else:
+            cx = drawingData['atomPtrs'][0]
             for i,atom in enumerate(drawAtoms):
                 x,y,z = atom[cx:cx+3]

trunk/GSASIIstruct.py

@@ -745 +745 @@
     rpd = np.pi/180.
     rpd2 = rpd**2
-    g = np.inner(Bmat,Bmat.T)
+    g = np.inner(Bmat,Bmat)
     gvec = np.sqrt(np.array([g[0][0]**2,g[1][1]**2,g[2][2]**2,
         g[0][0]*g[1][1],g[0][0]*g[2][2],g[1][1]*g[2][2]]))
@@ -760 +760 @@
         dXdv = []
         for iv in range(len(VModel['VectMag'])):
-            dXdv.append(np.inner(Bmat,VModel['rbVect'][iv]).T)
+            dCdv = []
+            for vec in VModel['rbVect'][iv]:
+                dCdv.append(G2mth.prodQVQ(Q,vec))
+            dXdv.append(np.inner(Bmat,np.array(dCdv)).T)
         XYZ,Cart = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Vector')
         for ia,atId in enumerate(RBObj['Ids']):
@@ -783 +786 @@
             dFdu = G2lat.U6toUij(dFdu.T)
             dFdu = np.tensordot(Amat,np.tensordot(Amat,dFdu,([1,0])),([0,1]))
-#            dFdu = np.tensordot(QM,np.tensordot(QM,dFdu,([1,0])),([0,1]))
+            
             dFdu = G2lat.UijtoU6(dFdu)
             atNum = AtLookup[atId]