Changeset 2084 for trunk/GSASIImath.py

Timestamp:

Dec 7, 2015 1:35:58 PM (10 years ago)

Author:

vondreele

Message:

fix bug in TOF iparm reading
remove extraneous code in G2imgGUI
replace some numeric derivatives in ZigZag/Block? modulations

File:

• trunk/GSASIImath.py (modified) (8 diffs)

trunk/GSASIImath.py ¶

@@ -415 +415 @@
     def getTransMat(RXYZ,OXYZ,TXYZ,Amat):
         Vec = np.inner(Amat,np.array([OXYZ-TXYZ[0],RXYZ-TXYZ[0]])).T            
-        Vec /= np.sqrt(np.sum(Vec**2,axis=1))[:,np.newaxis]
+        Vec /= np.sqrt(np.sum(Vec**2,axis=1))[:,nxs]
         Mat2 = np.cross(Vec[0],Vec[1])      #UxV
         Mat2 /= np.sqrt(np.sum(Mat2**2))
@@ -447 +447 @@
             Vec = np.inner(Amat,TXYZ-OXYZ).T
             Vec[0] += Vec[1]            #U - along bisector
-            Vec /= np.sqrt(np.sum(Vec**2,axis=1))[:,np.newaxis]
+            Vec /= np.sqrt(np.sum(Vec**2,axis=1))[:,nxs]
             Mat2 = np.cross(Vec[0],Vec[1])      #UxV
             Mat2 /= np.sqrt(np.sum(Mat2**2))
@@ -996 +996 @@
     '''
     
-    nxs = np.newaxis
     if nWaves[2]:
         if len(HP.shape) > 2:
@@ -1050 +1049 @@
                 Tmm[i] += dT
                 ZtauXt[iatm][i] = (Zp-Zm)[i]/(2.*dT)
-            for i in range(3):
-                XYZmax[i] += dX
-                Zp = posZigZag(glTau,Tmm,XYZmax).T
-                XYZmax[i] -= 2.*dX
-                Zm = posZigZag(glTau,Tmm,XYZmax).T
-                XYZmax[i] += dX
-                ZtauXx[iatm][i] = (Zp-Zm)[i]/(2.*dX)
+#            for i in range(3):
+#                XYZmax[i] += dX
+#                Zp = posZigZag(glTau,Tmm,XYZmax).T
+#                XYZmax[i] -= 2.*dX
+#                Zm = posZigZag(glTau,Tmm,XYZmax).T
+#                XYZmax[i] += dX
+#                ZtauXx[iatm][i] = (Zp-Zm)[i]/(2.*dX)
+            dAdX = posZigZagDerv(glTau,Tmm,XYZmax)
+            ZtauXx[iatm] = dAdX
         elif 'Block' in waveTypes[iatm]:
             nx = 1
@@ -1068 +1069 @@
                 Tmm[i] += dT
                 ZtauXt[iatm][i] = (Zp-Zm)[i]/(2.*dT)
-            for i in range(3):
-                XYZmax[i] += dX
-                Zp = posBlock(glTau,Tmm,XYZmax).T
-                XYZmax[i] -= 2.*dX
-                Zm = posBlock(glTau,Tmm,XYZmax).T
-                XYZmax[i] += dX
-                ZtauXx[iatm][i] = (Zp-Zm)[i]/(2.*dX)
+#            for i in range(3):
+#                XYZmax[i] += dX
+#                Zp = posBlock(glTau,Tmm,XYZmax).T
+#                XYZmax[i] -= 2.*dX
+#                Zm = posBlock(glTau,Tmm,XYZmax).T
+#                XYZmax[i] += dX
+            ZtauXx[iatm] = posBlockDerv(glTau,Tmm,XYZmax)
         tauX = np.arange(1.,nWaves[1]+1-nx)[:,nxs]*glTau  #Xwaves x ngl
         if nx:    
@@ -1165 +1166 @@
     
 def posFourier(tau,psin,pcos):
-    A = np.array([ps[:,np.newaxis]*np.sin(2*np.pi*(i+1)*tau) for i,ps in enumerate(psin)])
-    B = np.array([pc[:,np.newaxis]*np.cos(2*np.pi*(i+1)*tau) for i,pc in enumerate(pcos)])
+    A = np.array([ps[:,nxs]*np.sin(2*np.pi*(i+1)*tau) for i,ps in enumerate(psin)])
+    B = np.array([pc[:,nxs]*np.cos(2*np.pi*(i+1)*tau) for i,pc in enumerate(pcos)])
     return np.sum(A,axis=0)+np.sum(B,axis=0)
     
-#def posSawtooth(tau,Toff,slopes):
-#    Tau = (tau-Toff)%1.
-#    A = slopes[:,np.newaxis]*Tau
-#    return A
-#
 def posZigZag(tau,Tmm,XYZmax):
     DT = Tmm[1]-Tmm[0]
@@ -1180 +1176 @@
     A = np.array([np.where(Tmm[0] < t%1. <= Tmm[1],-XYZmax+slopeUp*((t-Tmm[0])%1.),XYZmax-slopeDn*((t-Tmm[1])%1.)) for t in tau])
     return A
+    
+def posZigZagDerv(tau,Tmm,XYZmax):
+    DT = Tmm[1]-Tmm[0]
+    slopeUp = 2.*XYZmax/DT
+    slopeDn = 2.*XYZmax/(1.-DT)
+    dAdX = np.ones(3)[:,nxs]*np.array([np.where(Tmm[0] < t%1. <= Tmm[1],-1+2*(t-Tmm[0])%1./DT,1-2*(t-Tmm[1])%1./DT) for t in tau])
+    return dAdX
+    
 
 def posBlock(tau,Tmm,XYZmax):
     A = np.array([np.where(Tmm[0] < t%1. <= Tmm[1],-XYZmax,XYZmax) for t in tau])
     return A
+    
+def posBlockDerv(tau,Tmm,XYZmax):
+    dAdX = np.ones(3)[:,nxs]*np.array([np.where(Tmm[0] < t%1. <= Tmm[1],-1.,1.) for t in tau])
+    return dAdX
     
 def fracCrenel(tau,Toff,Twid):
@@ -1191 +1199 @@
     
 def fracFourier(tau,fsin,fcos):
-    A = np.array([fs[:,np.newaxis]*np.sin(2.*np.pi*(i+1)*tau) for i,fs in enumerate(fsin)])
-    B = np.array([fc[:,np.newaxis]*np.cos(2.*np.pi*(i+1)*tau) for i,fc in enumerate(fcos)])
+    A = np.array([fs[:,nxs]*np.sin(2.*np.pi*(i+1)*tau) for i,fs in enumerate(fsin)])
+    B = np.array([fc[:,nxs]*np.cos(2.*np.pi*(i+1)*tau) for i,fc in enumerate(fcos)])
     return np.sum(A,axis=0)+np.sum(B,axis=0)