Changeset 1973

Timestamp:

Sep 17, 2015 10:59:11 AM (6 years ago)

Author:

vondreele

Message:

fix plot error after refine; GetPatternTreeItemId? returned zero If so then skip trying to get Phases.
Some work on modulated str. fctr.

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIplot.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (4 diffs)

trunk/GSASIImath.py

@@ -924 +924 @@
 ################################################################################
     
-def Modulation(waveTypes,SSUniq,SSPhi,FSSdata,XSSdata,USSdata,SStauM,Mast):
+def Modulation(waveTypes,SSUniq,SGT,FSSdata,XSSdata,USSdata,SStauM,Mast):
     import pypowder as pwd
     
     nxs = np.newaxis
-    glTau,glWt = pwd.pygauleg(0.,1.,32)
-    
-    def expModInt(H,A,B):
-        tau = np.arange(1.,A.shape[1]+1)[:,nxs]*glTau #waves x 32
-        XmodA = np.swapaxes(A,1,2)[:,:,nxs]*np.sin(twopi*tau.T) #atoms X pos X 32 X waves
-        XmodB = np.swapaxes(B,1,2)[:,:,nxs]*np.cos(twopi*tau.T)
-        Xmod = np.sum(XmodA+XmodB,axis=-1)                    #atoms X pos X 32; sum waves
-        #Xmod is ParSup in J2K - values match after Calcm2 with klic=-1 
-        D = H[:,3][:,nxs]*tau[0,nxs]
-        HdotX = np.inner(np.swapaxes(Xmod,1,2),H[:,:3])+D.T         #atoms X 32 X ops
-        sinHA = np.sum(np.sin(twopi*HdotX)*glWt[nxs,:,nxs],axis=1)
+    glTau,glWt = pwd.pygauleg(0.,1.,32)         #get Gauss-Legendre intervals & weights
+    
+    def expModInt(H,Af,Bf,Ax,Bx,Au,Bu,S):
+        '''
+        H: array ops X hklt
+        Ax: array atoms X waves X xyz
+        Bx: array atoms X waves X xyz
+        S: array ops
+        '''
+        nx = 1
+        if 'Fourier' in waveTypes:
+            nx = 0
+            XmodZ = 0
+        else:
+            nx = 1
+            if 'Sawtooth' in wavwTypes:
+                XmodZ = 0
+            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[0,:3])[:,:,nxs]+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()      
             
-#        GSASIIpath.IPyBreak()      
-        return cosHA.T,sinHA.T
+        return cosHA.T,sinHA.T      #ops X atoms
 
     Smult,TauT = SStauM             # both atoms x SGops
-    m = SSUniq.T[3]
     Ax = np.array(XSSdata[:3]).T   #atoms x waves x sin pos mods
     Bx = np.array(XSSdata[3:]).T   #...cos pos mods
     Af = np.array(FSSdata[0]).T    #sin frac mods x waves x atoms
     Bf = np.array(FSSdata[1]).T    #cos frac mods...
-    Ab = Mast*np.array(G2lat.U6toUij(USSdata[:6])).T   #atoms x waves x sin Uij mods
-    Bb = Mast*np.array(G2lat.U6toUij(USSdata[6:])).T   #...cos Uij mods
-    if Ax.ndim > 2:
-        GpA = np.array(expModInt(SSUniq,Ax,Bx))
-    else:
-        GpA = np.array(expModInt(SSUniq,Ax[:,np.newaxis,:],Bx[:,np.newaxis,:]))        
+    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
+    GpA = np.array(expModInt(SSUniq,Af,Bf,Ax,Bx,Au,Bu,SGT))
     return GpA             # SGops x atoms
     

trunk/GSASIIplot.py

@@ -1430 +1430 @@
         elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
             'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
-            Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
-            pick = str(G2frame.itemPicked).split('(')[1].strip(')')
-            if 'line' not in pick:       #avoid data points, etc.
-                data = G2frame.PatternTree.GetItemPyData(PatternId)
-                num = Phases.keys().index(pick)
-                if num:
-                    data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
-                else:       #1st row of refl ticks
-                    data[0]['refOffset'] = event.ydata
+            Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists')
+#            GSASIIpath.IPyBreak()
+            if Id:     
+                Phases = G2frame.PatternTree.GetItemPyData(Id)
+                pick = str(G2frame.itemPicked).split('(')[1].strip(')')
+                if 'line' not in pick:       #avoid data points, etc.
+                    data = G2frame.PatternTree.GetItemPyData(PatternId)
+                    num = Phases.keys().index(pick)
+                    if num:
+                        data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
+                    else:       #1st row of refl ticks
+                        data[0]['refOffset'] = event.ydata
         PlotPatterns(G2frame,plotType=plottype)
         G2frame.itemPicked = None    

trunk/GSASIIstrMath.py

@@ -629 +629 @@
                 if parm in parmDict:
                     keys[key][m][iatm] = parmDict[parm]
-    return waveTypes,FSSdata.squeeze(),XSSdata.squeeze(),USSdata.squeeze(),MSSdata.squeeze()
+    return waveTypes,FSSdata,XSSdata,USSdata,MSSdata
     
 def GetSSTauM(SGOps,SSOps,pfx,calcControls,XData):
@@ -983 +983 @@
     waveTypes,FSSdata,XSSdata,USSdata,MSSdata = GetAtomSSFXU(pfx,calcControls,parmDict)
     SStauM = list(GetSSTauM(SGData['SGOps'],SSGData['SSGOps'],pfx,calcControls,Xdata))
+    SST = SSGT[:,3]
     if SGData['SGInv']:
         SStauM[0] = np.hstack((SStauM[0],SStauM[0]))
         SStauM[1] = np.hstack((SStauM[1],SStauM[1]))
+        SST = np.hstack((SST,-SST))
     modQ = np.array([parmDict[pfx+'mV0'],parmDict[pfx+'mV1'],parmDict[pfx+'mV2']])
     FF = np.zeros(len(Tdata))
@@ -1033 +1035 @@
             Phi = np.hstack((Phi,-Phi))
             SSPhi = np.hstack((SSPhi,-SSPhi))
-        GfpuA = G2mth.Modulation(waveTypes,SSUniq,SSPhi,FSSdata,XSSdata,USSdata,SStauM,Mast)
+#        GSASIIpath.IPyBreak()
+        GfpuA = G2mth.Modulation(waveTypes,SSUniq,SST,FSSdata,XSSdata,USSdata,SStauM,Mast)
         phase = twopi*(np.inner(Uniq,(dXdata.T+Xdata.T))+Phi[:,np.newaxis])
         sinp = np.sin(phase)
@@ -1044 +1047 @@
         fa = np.array([(FF+FP-Bab)*cosp*Tcorr,-FPP*sinp*Tcorr])     #2 x sym x atoms
         fb = np.array([(FF+FP-Bab)*sinp*Tcorr,FPP*cosp*Tcorr])
-#        GSASIIpath.IPyBreak()
         fa *= GfpuA
         fb *= GfpuA