Changeset 1061

Timestamp:

Sep 20, 2013 11:34:41 AM (10 years ago)

Author:

vondreele

Message:

speedup for MCSA 3x faster

File:

• trunk/GSASIImath.py (modified) (4 diffs)

trunk/GSASIImath.py

@@ -402 +402 @@
         for tor,seq in zip(RBObj['Torsions'],RBRes['rbSeq']):
             QuatA = AVdeg2Q(tor[0],Cart[seq[0]]-Cart[seq[1]])
-            Cart[seq[3]] = prodQVQ(Quata,(Cart[seq[3]]-Cart[seq[1]]).T).T+Cart[seq[1]]
-#            for ride in seq[3]:
-#                Cart[ride] = prodQVQ(QuatA,Cart[ride]-Cart[seq[1]])+Cart[seq[1]]
+            Cart[seq[3]] = prodQVQ(QuatA,(Cart[seq[3]]-Cart[seq[1]]))+Cart[seq[1]]
     XYZ = np.zeros_like(Cart)
     for i,xyz in enumerate(Cart):
@@ -442 +440 @@
                 for itor,seq in enumerate(RBRes['rbSeq']):
                     QuatA = AVdeg2Q(model['Tor'][0][itor],Cart[seq[0]]-Cart[seq[1]])
-                    for ride in seq[3]:
-                        Cart[ride] = prodQVQ(QuatA,Cart[ride]-Cart[seq[1]])+Cart[seq[1]]
+                    Cart[seq[3]] = prodQVQ(QuatA,(Cart[seq[3]]-Cart[seq[1]]))+Cart[seq[1]]
             if model['MolCent'][1]:
                 Cart -= model['MolCent'][0]
@@ -2565 +2562 @@
                     for itor,seq in enumerate(RBRes['rbSeq']):
                         QuatA = AVdeg2Q(parmDict[pfx+'Tor'+str(itor)],Cart[seq[0]]-Cart[seq[1]])
-#                        Cart[seq[3]] = prodQVQ(QuatA,Cart[seq[3]]-Cart[seq[1]])+Cart[seq[1]]
-                        for ride in seq[3]:
-                            Cart[ride] = prodQVQ(QuatA,Cart[ride]-Cart[seq[1]])+Cart[seq[1]]
+                        Cart[seq[3]] = prodQVQ(QuatA,Cart[seq[3]]-Cart[seq[1]])+Cart[seq[1]]
                 if parmDict[pfx+'MolCent'][1]:
                     Cart -= parmDict[pfx+'MolCent'][0]
                 Qori = AVdeg2Q(parmDict[pfx+'Qa'],[parmDict[pfx+'Qi'],parmDict[pfx+'Qj'],parmDict[pfx+'Qk']])
                 Pos = np.array([parmDict[pfx+'Px'],parmDict[pfx+'Py'],parmDict[pfx+'Pz']])
-                for i,x in enumerate(Cart):
-                    X = np.inner(Bmat,prodQVQ(Qori,x))+Pos
-                    for j in range(3):
-                        Xdata[j][iatm] = X[j]
+                Xdata.T[iatm:iatm+len(Cart)] = np.inner(prodQVQ(Qori,Cart),Bmat)+Pos
+                for i in range(len(Cart)):
                     Tdata[iatm] = aTypes.index(RBRes['rbTypes'][i])
                     iatm += 1
@@ -2851 +2844 @@
     T10 = -Q[3]*Q[3]
     M = np.array([[T8+T10,T6-T4,T3+T7],[T4+T6,T5+T10,T9-T2],[T7-T3,T2+T9,T5+T8]])
-    VP = 2.*np.inner(M,V)
+    VP = 2.*np.inner(V,M)
     return VP+V