Changeset 2006

Timestamp:

Oct 15, 2015 3:29:26 PM (6 years ago)

Author:

vondreele

Message:

minor work on SS structure factors

Location:

trunk

Files:

• GSASIImath.py (modified) (6 diffs)
• GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -926 +926 @@
 ################################################################################
     
-def Modulation(waveTypes,H,FSSdata,XSSdata,USSdata,Mast):
+def Modulation(waveTypes,H,Phi,FSSdata,XSSdata,USSdata,Mast):
     '''
     H: array nRefBlk x ops X hklt
@@ -941 +941 @@
     Af = np.array(FSSdata[0]).T    #sin frac mods x waves x atoms
     Bf = np.array(FSSdata[1]).T    #cos frac mods...
-    Au = Mast*np.array(G2lat.U6toUij(USSdata[:6])).T   #atoms x waves x sin Uij mods
-    Bu = Mast*np.array(G2lat.U6toUij(USSdata[6:])).T   #...cos Uij mods
+    Au = Mast*np.array(G2lat.U6toUij(USSdata[:6])).T   #atoms x waves x sin Uij mods as betaij
+    Bu = Mast*np.array(G2lat.U6toUij(USSdata[6:])).T   #...cos Uij mods as betaij
     
     if 'Fourier' in waveTypes:
@@ -966 +966 @@
         Fmod = 1.0           
     tauX = np.arange(1.,Ax.shape[1]+1-nx)[:,nxs]*glTau  #Xwaves x 32
-    XmodA = Ax[:,nx:,:,nxs]*np.sin(twopi*tauX[nxs,:,nxs,:]) #atoms X waves X pos X 32
+    XmodA = Ax[:,nx:,:,nxs]*np.sin(twopi*tauX[nxs,:,nxs,:]) #atoms X waves X 3 X 32
     XmodB = Bx[:,nx:,:,nxs]*np.cos(twopi*tauX[nxs,:,nxs,:]) #ditto
-    Xmod = np.sum(XmodA+XmodB+XmodZ,axis=1)                #atoms X pos X 32; sum waves
+    Xmod = np.sum(XmodA+XmodB+XmodZ,axis=1)                #atoms X 3 X 32; sum waves
+    Tau = np.reshape(np.tile(glTau,Xmod.shape[0]),(Xmod.shape[0],-1))   #atoms x 32
+    XmodT = np.swapaxes(np.concatenate((Xmod,Tau[:,nxs,:]),axis=1),1,2)      # atoms x 32 x 4 (x,y,z,t)
     if Au.shape[1]:
         tauU = np.arange(1.,Au.shape[1]+1)[:,nxs]*glTau     #Uwaves x 32
@@ -977 +979 @@
     else:
         HbH = 1.0
-    D = H[:,:,3][:,:,nxs]*glTau[nxs,nxs,:]              #m*tau;refBlk x ops X 32
-    HdotX = np.inner(H[:,:,:3],np.swapaxes(Xmod,1,2))+D[:,:,nxs,:]     #refBlk X ops x atoms X 32
+    HdotX = np.inner(H,XmodT)     #refBlk X ops x atoms X 32
     cosHA = np.sum(Fmod*HbH*np.cos(twopi*HdotX)*glWt,axis=-1)       #real part; refBlk X ops x atoms; sum for G-L integration
     sinHA = np.sum(Fmod*HbH*np.sin(twopi*HdotX)*glWt,axis=-1)       #imag part; ditto
@@ -984 +985 @@
     return np.array([cosHA,sinHA])             # 2 x refBlk x SGops x atoms
     
-def ModulationDerv(waveTypes,H,Hij,FSSdata,XSSdata,USSdata,Mast):
+def ModulationDerv(waveTypes,H,Phi,Hij,FSSdata,XSSdata,USSdata,Mast):
     '''
     H: array ops X hklt
@@ -995 +996 @@
     nxs = np.newaxis
     numeric = False   
-    cosHA,sinHA = Modulation(waveTypes,np.array([H,]),FSSdata,XSSdata,USSdata,Mast)
+    cosHA,sinHA = Modulation(waveTypes,np.array([H,]),np.array([Phi,]),FSSdata,XSSdata,USSdata,Mast)
     Mf = [H.shape[0],]+list(FSSdata.T.shape)    #ops x atoms x waves x 2 (sin+cos frac mods)
     dGdMfC = np.zeros(Mf)

trunk/GSASIIstrMath.py

@@ -1066 +1066 @@
             fa = np.array([np.reshape(((FF+FP).T-Bab).T,cosp.shape)*cosp*Tcorr,-Flack*FPP*sinp*Tcorr])
             fb = np.array([Flack*FPP*cosp*Tcorr,np.reshape(((FF+FP).T-Bab).T,sinp.shape)*sinp*Tcorr])
-        GfpuA = G2mth.Modulation(waveTypes,Uniq,FSSdata,XSSdata,USSdata,Mast) #2 x refBlk x sym X atoms
-        fag = fa*GfpuA[0]-fb*GfpuA[1]
+        GfpuA = G2mth.Modulation(waveTypes,Uniq,Phi,FSSdata,XSSdata,USSdata,Mast) #2 x refBlk x sym X atoms
+        fag = fa*GfpuA[0]-fb*GfpuA[1]   #real; 2 x refBlk x sym x atoms
         fbg = fb*GfpuA[0]+fa*GfpuA[1]
-        fas = np.sum(np.sum(fag,axis=-1),axis=-1)
+        fas = np.sum(np.sum(fag,axis=-1),axis=-1)   #2 x refBlk; sum sym & atoms
         fbs = np.sum(np.sum(fbg,axis=-1),axis=-1)
-#        GSASIIpath.IPyBreak()
+   #     GSASIIpath.IPyBreak()
         if 'P' in calcControls[hfx+'histType']:
             refl.T[10] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)
@@ -1082 +1082 @@
                 refl.T[11] = atan2d(fbs[0].T[0],fas[0].T[0])  #ignore f' & f"
             else:
-                refl.T[10] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)
+                refl.T[10] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)    #sum of squares
                 refl.T[8] = np.copy(refl.T[10])                
                 refl.T[11] = atan2d(fbs[0],fas[0])  #ignore f' & f"
@@ -1197 +1197 @@
         fot = (FF+FP-Bab)*Tcorr     #ops x atoms
         fotp = FPP*Tcorr            #ops x atoms
-        GfpuA,dGdf,dGdx,dGdu = G2mth.ModulationDerv(waveTypes,Uniq,Hij,FSSdata,XSSdata,USSdata,Mast)
+        GfpuA,dGdf,dGdx,dGdu = G2mth.ModulationDerv(waveTypes,Uniq,Phi,Hij,FSSdata,XSSdata,USSdata,Mast)
         # derivs are: ops x atoms x waves x 1,3,or 6 parms as [real,imag] parts
         fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-Flack*FPP*sinp*Tcorr]) # array(2,nTwin,nEqv,nAtoms)