Changeset 3894

Timestamp:

Apr 13, 2019 8:10:41 AM (5 years ago)

Author:

vondreele

Message:

optimize getRhos ~ 10-20% improvement is all I could manage

File:

• trunk/GSASIImath.py (modified) (1 diff)

trunk/GSASIImath.py

@@ -3657 +3657 @@
     :returns: density at xyz
     '''
+    Blk = 8     #8 seems optimal
+    nBlk = len(XYZ)//Blk        #select Blk so this is an exact divide
     rollMap = lambda rho,roll: np.roll(np.roll(np.roll(rho,roll[0],axis=0),roll[1],axis=1),roll[2],axis=2)[:2,:2,:2]
     mapShape = np.array(rho.shape)
     mapStep = 1./mapShape
     X = XYZ%1.    #get into unit cell
-    I = np.array(np.rint(X*mapShape),dtype='int')
+    iBeg = 0
     R = np.zeros(len(XYZ))
-    for i,x in enumerate(X):
-        D = x-I[i]*mapStep         #position inside map cell
-        Rho = rollMap(rho,-I[i])    #shifts map so point is in corner
-        RIJ = Rho[0,:2,:2]*(1.-D[0])
-        RI = RIJ[0]*(1.-D[1])+RIJ[1]*D[1]
-        R[i] = RI[0]*(1.-D[2])+RI[1]*D[2]
+#actually a bit faster!
+    for iblk in range(nBlk):
+        iFin = iBeg+Blk
+        Xs = X[iBeg:iFin]
+        I = np.array(np.rint(Xs*mapShape),dtype='int')
+        Rhos = np.array([rollMap(rho,-i) for i in I])
+        Ds = Xs-I*mapStep
+        RIJs = Rhos[:,0,:2,:2]*(1.-Ds[:,0][:,nxs,nxs])
+        RIs = RIJs[:,0]*(1.-Ds[:,1][:,nxs])+RIJs[:,1]*Ds[:,1][:,nxs]
+        R[iBeg:iFin] = RIs[:,0]*(1.-Ds[:,2])+RIs[:,1]*Ds[:,2]
+        iBeg += Blk
+#one at a time
+#    for i,x in enumerate(X):
+#        D = x-I[i]*mapStep         #position inside map cell
+#        Rho = rollMap(rho,-I[i])    #shifts map so point is in corner
+#        RIJ = Rho[0,:2,:2]*(1.-D[0])
+#        RI = RIJ[0]*(1.-D[1])+RIJ[1]*D[1]
+#        R[i] = RI[0]*(1.-D[2])+RI[1]*D[2]
     return R