Changeset 1976

Timestamp:

Sep 23, 2015 12:23:50 PM (7 years ago)

Author:

vondreele

Message:

fix bug in plotting 3D HKLs
SS str. Fctr. mods - add site fraction & Uij modulation math

Location:

trunk

Files:

• GSASIImath.py (modified) (2 diffs)
• GSASIIplot.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIImath.py

@@ -924 +924 @@
 ################################################################################
     
-def Modulation(waveTypes,SSUniq,SGT,FSSdata,XSSdata,USSdata,SStauM,Mast):
+def Modulation(waveTypes,SSUniq,SGT,FSSdata,XSSdata,USSdata,Mast):
     import pypowder as pwd
     
@@ -937 +937 @@
         S: array ops
         '''
-        nx = 1
         if 'Fourier' in waveTypes:
+            nf = 0
             nx = 0
             XmodZ = 0
+            FmodZ = 0
+            if 'Crenel' in waveTypes:
+                nf = 1
+                FmodC = 0   #replace
         else:
             nx = 1
             if 'Sawtooth' in waveTypes:
-                XmodZ = 0
+                XmodZ = 0   #replace
             else:
-                XmodZ = 0
-        tau = np.arange(1.,Ax.shape[1]+1-nx)[:,nxs]*glTau #waves x 32
-        XmodA = Ax[:,nx:,:,nxs]*np.sin(twopi*tau[nxs,:,nxs,:]) #atoms X waves X pos X 32
-        XmodB = Bx[:,nx:,:,nxs]*np.cos(twopi*tau[nxs,:,nxs,:]) #atoms X waves X pos  X 32
-        Xmod = np.sum(XmodA+XmodB+XmodZ,axis=1)                    #atoms X pos X 32; sum waves
-        D = H[:,3][:,nxs]*(glTau[nxs,:]+S[:,nxs])                                     #m*tau; ops X 32
-        HdotX = np.inner(np.swapaxes(Xmod,1,2),H[:,:3])+D.T[nxs,:,:]         #atoms X 32 X ops
-        sinHA = np.sum(np.sin(twopi*HdotX)*glWt[nxs,:,nxs],axis=1)              #atoms X ops
-        cosHA = np.sum(np.cos(twopi*HdotX)*glWt[nxs,:,nxs],axis=1)
-#        GSASIIpath.IPyBreak()      
-            
+                XmodZ = 0   #replace (use?)
+        if Af.shape[1]:
+            tauF = np.arange(1.,Af.shape[1]+1-nf)[:,nxs]*glTau  #Fwaves x 32
+            FmodA = Af[:,nf:,nxs]*np.sin(twopi*tauF[nxs,:,:])
+            FmodB = Bf[:,nf:,nxs]*np.cos(twopi*tauF[nxs,:,:])
+            Fmod = np.sum(FmodA+FmodB+FmodC,axis=1)
+        else:
+            Fmod = 1.0           
+        if Ax.shape[1]:
+            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
+            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
+        if Au.shape[1]:
+            tauU = np.arange(1.,Au.shape[1]+1)[:,nxs]*glTau     #Uwaves x 32
+            UmodA = Au[:,:,:,:,nxs]*np.sin(twopi*tauU[nxs,:,nxs,nxs,:]) #atoms x waves x 3x3 x 32
+            UmodB = Bu[:,:,:,:,nxs]*np.cos(twopi*tauU[nxs,:,nxs,nxs,:]) #ditto
+            Umod = np.swapaxes(np.sum(UmodA+UmodB,axis=1),1,3)      #atoms x 3x3 x 32; sum waves
+            HbH = np.exp(np.swapaxes(np.array([-np.inner(h,np.inner(Umod,h)) for h in H[:,:3]]),1,2)).T #Overhauser corr.?
+        else:
+            HbH = 1.0
+        D = H[:,3][:,nxs]*(glTau[nxs,:]+S[:,nxs])              #m*tau; ops X 32
+        HdotX = np.inner(np.swapaxes(Xmod,1,2),H[:,:3])+D.T[nxs,:,:]     #atoms X 32 X ops
+        sinHA = np.sum(Fmod*HbH*np.sin(twopi*HdotX)*glWt[nxs,:,nxs],axis=1)       #atoms X ops; sum for G-L integration
+        cosHA = np.sum(Fmod*HbH*np.cos(twopi*HdotX)*glWt[nxs,:,nxs],axis=1)       #ditto
+        GSASIIpath.IPyBreak()                  
         return cosHA.T,sinHA.T      #ops X atoms
 
-    Smult,TauT = SStauM             # both atoms x SGops
     Ax = np.array(XSSdata[:3]).T   #atoms x waves x sin pos mods
     Bx = np.array(XSSdata[3:]).T   #...cos pos mods

trunk/GSASIIplot.py

@@ -601 +601 @@
                     A = np.arccos(np.sum(V1*V0))
                     Q = G2mth.AV2Q(-A,viewChoice[key][2])
+                G2frame.G2plotNB.status.SetStatusText('zone = %s'%(str(viewChoice[key][0])),1)
             else:
                 V0 = np.array(viewChoice[key][0])
@@ -914 +915 @@
             Zclip = 0.1
         Q = drawingData['Quaternion']
-        Tx,Ty,Tz = drawingData['viewPoint'][0]
+        Tx,Ty,Tz = drawingData['viewPoint'][0][:3]
         G,g = G2lat.cell2Gmat(cell)
         GS = G

trunk/GSASIIstrMath.py

@@ -1036 +1036 @@
             SSPhi = np.hstack((SSPhi,-SSPhi))
 #        GSASIIpath.IPyBreak()
-        GfpuA = G2mth.Modulation(waveTypes,SSUniq,SST,FSSdata,XSSdata,USSdata,SStauM,Mast)
+        GfpuA = G2mth.Modulation(waveTypes,SSUniq,SST,FSSdata,XSSdata,USSdata,Mast)
         phase = twopi*(np.inner(Uniq,(dXdata.T+Xdata.T))+Phi[:,np.newaxis])
         sinp = np.sin(phase)