Changeset 915

Timestamp:

May 16, 2013 4:31:21 PM (9 years ago)

Author:

vondreele

Message:

RB now seem OK, SC now seem OK for F & F2 refinements.

Location:

trunk

Files:

• Exercises/kryptonite/kryptonite.gpx (modified) (previous)
• GSASIImath.py (modified) (2 diffs)
• GSASIIstruct.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -296 +296 @@
     if 'S' in TLStype:
         S = np.array(TLS[12:])*(np.pi/180.)
-    g = np.inner(Bmat,Bmat)
-    gvec = 1./np.sqrt(np.array([g[0][0]**2,g[1][1]**2,g[2][2]**2,
+    g = nl.inv(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]]))
     Uout = []
@@ -1415 +1415 @@
         q=r+ai+bj+ck
     '''
-    aa = Q[0]**2
-    ab = Q[0]*Q[1]
-    ac = Q[0]*Q[2]
-    ad = Q[0]*Q[3]
-    bb = Q[1]**2
-    bc = Q[1]*Q[2]
-    bd = Q[1]*Q[3]
-    cc = Q[2]**2
-    cd = Q[2]*Q[3]
-    dd = Q[3]**2
+    QN = normQ(Q)
+    aa = QN[0]**2
+    ab = QN[0]*QN[1]
+    ac = QN[0]*QN[2]
+    ad = QN[0]*QN[3]
+    bb = QN[1]**2
+    bc = QN[1]*QN[2]
+    bd = QN[1]*QN[3]
+    cc = QN[2]**2
+    cd = QN[2]*QN[3]
+    dd = QN[3]**2
     M = [[aa+bb-cc-dd, 2.*(bc-ad),  2.*(ac+bd)],
         [2*(ad+bc),   aa-bb+cc-dd,  2.*(cd-ab)],

trunk/GSASIIstruct.py

@@ -745 +745 @@
     rpd = np.pi/180.
     rpd2 = rpd**2
-    g = np.inner(Bmat,Bmat)
+    g = nl.inv(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]]))
@@ -783 +783 @@
                     dFdvDict[pfx+'RBV'+OIds[iv]+rbsx] += dXdO[ix]*dFdvDict[pfx+atxIds[ix]+str(atNum)]
             X = G2mth.prodQVQ(Q,Cart[ia])
-            dFdu = np.array([dFdvDict[pfx+Uid+str(AtLookup[atId])] for Uid in atuIds]).T*gvec
+            dFdu = np.array([dFdvDict[pfx+Uid+str(AtLookup[atId])] for Uid in atuIds]).T/gvec
             dFdu = G2lat.U6toUij(dFdu.T)
             dFdu = np.tensordot(Amat,np.tensordot(Amat,dFdu,([1,0])),([0,1]))
@@ -851 +851 @@
                     dFdvDict[pfx+'RBR'+OIds[iv]+rbsx] += dXdO[ix]*dFdvDict[pfx+atxIds[ix]+str(atNum)]
             X = G2mth.prodQVQ(Q,Cart[ia])
-            dFdu = np.array([dFdvDict[pfx+Uid+str(AtLookup[atId])] for Uid in atuIds]).T*gvec
+            dFdu = np.array([dFdvDict[pfx+Uid+str(AtLookup[atId])] for Uid in atuIds]).T/gvec
             dFdu = G2lat.U6toUij(dFdu.T)
             dFdu = np.tensordot(Amat.T,np.tensordot(Amat,dFdu,([1,0])),([0,1]))