Changeset 1947

Timestamp:

Jul 24, 2015 2:55:09 PM (8 years ago)

Author:

vondreele

Message:

do export of pole figures & inverse pole figures as csv files (can be read by Excel).
fix some errors in texture calcs. - mostly numpy/nonnumpy issues

Location:

trunk

Files:

• GSASIIlattice.py (modified) (6 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)

trunk/GSASIIlattice.py

@@ -1129 +1129 @@
     import pytexture as ptx
     if SGLaue in ['m3','m3m']:
-        if 'float' in str(type(phi)):
+        if 'array' in str(type(phi)) and np.any(phi.shape):
             Kcl = np.zeros_like(phi)
         else:
@@ -1135 +1135 @@
         for j in range(0,L+1,4):
             im = j/4
-            if 'float' in str(type(phi)):
+            if 'array' in str(type(phi)) and np.any(phi.shape):
                 pcrs = ptx.pyplmpsi(L,j,len(phi),phi)[0]
             else:
-                pcrs,dum = ptx.pyplmpsi(L,j,1,phi)
-            Kcl += BOH['L='+str(L)][N-1][im]*pcrs*cosd(j*beta)        
+                pcrs = ptx.pyplmpsi(L,j,1,phi)[0]
+            Kcl += BOH['L=%d'%(L)][N-1][im]*pcrs*cosd(j*beta)        
     else:
-        if 'float' in str(type(phi)):
+        if 'array' in str(type(phi)) and np.any(phi.shape):
             pcrs = ptx.pyplmpsi(L,N,len(phi),phi)[0]
         else:
-            pcrs,dum = ptx.pyplmpsi(L,N,1,phi)
+            pcrs = ptx.pyplmpsi(L,N,1,phi)[0]
         pcrs *= RSQ2PI
         if N:
@@ -1163 +1163 @@
     'needs doc string'
     import pytexture as ptx
-    if 'float' in str(type(psi)):
+    if 'array' in str(type(psi)) and np.any(psi.shape):
+        psrs,dpdps = ptx.pyplmpsi(L,M,len(psi),psi)
+    else:
         psrs,dpdps = ptx.pyplmpsi(L,M,1,psi)
-    else:
-        psrs,dpdps = ptx.pyplmpsi(L,M,len(psi),psi)
     psrs *= RSQ2PI
     dpdps *= RSQ2PI
@@ -1195 +1195 @@
         Kcl = 0.0
         for j in range(0,L+1,4):
-            im = j/4+1
+            im = j/4
             pcrs,dum = ptx.pyplmpsi(L,j,1,phi)
-            Kcl += BOH['L='+str(L)][N-1][im-1]*pcrs*cosd(j*beta)        
+            Kcl += BOH['L=%d'%(L)][N-1][im]*pcrs*cosd(j*beta)        
     else:
         pcrs,dum = ptx.pyplmpsi(L,N,1,phi)
@@ -1250 +1250 @@
             Kcl = 0.0
             for j in range(0,l+1,4):
-                im = j/4+1
+                im = j/4
                 pcrs,dum = ptx.pyplmpsi(l,j,1,phi)
-                Kcl += BOH['L='+str(l)][n-1][im-1]*pcrs*cosd(j*beta)        
+                Kcl += BOH['L='+str(l)][n-1][im]*pcrs*cosd(j*beta)        
         else:                #all but cubic
             pcrs,dum = ptx.pyplmpsi(l,n,1,phi)
@@ -1307 +1307 @@
                 Kcl = 0.0
                 for j in range(0,l+1,4):
-                    im = j/4+1
+                    im = j/4
                     pcrs,dum = ptx.pyplmpsi(l,j,len(beta),phi)
-                    Kcl += BOH['L='+str(l)][n-1][im-1]*pcrs*cosd(j*beta)        
+                    Kcl += BOH['L=%d'%(l)][n-1][im]*pcrs*cosd(j*beta)        
             else:                #all but cubic
                 pcrs,dum = ptx.pyplmpsi(l,n,len(beta),phi)

trunk/GSASIIphsGUI.py

@@ -66 +66 @@
 asind = lambda x: 180.*np.arcsin(x)/np.pi
 acosd = lambda x: 180.*np.arccos(x)/np.pi
+atan2d = lambda x,y: 180.*np.arctan2(y,x)/np.pi
 
 def SetPhaseWindow(mainFrame,phasePage,mainSizer):
@@ -3789 +3790 @@
                 print ' popLA %d %d %d pole figure saved to %s'%(PH[0],PH[1],PH[2],pfFile)
 
+        def OnCSV(event):
+            pfName = PhaseName
+            pfFile = ''
+            cell = generalData['Cell'][1:7]
+            if 'Inverse' in textureData['PlotType']:
+                SHCoef = textureData['SH Coeff'][1]
+                PX = np.array(textureData['PFxyz'])
+                gam = atan2d(PX[0],PX[1])
+                xy = np.sqrt(PX[0]**2+PX[1]**2)
+                xyz = np.sqrt(PX[0]**2+PX[1]**2+PX[2]**2)
+                psi = asind(xy/xyz)
+                IODFln = G2lat.Glnh(True,SHCoef,psi,gam,SamSym[textureData['Model']])
+                pfName = PhaseName+'%d%d%dIPF.csv'%(int(PX[0]),int(PX[1]),int(PX[2]))
+                dlg = wx.FileDialog(G2frame, 'Choose CSV inverse pole figure file name', '.', pfName, 
+                    'CSV file (*.csv)|*.csv',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR)
+            else:    
+                PH = np.array(textureData['PFhkl'])
+                phi,beta = G2lat.CrsAng(PH,cell,SGData)
+                SHCoef = textureData['SH Coeff'][1]
+                ODFln = G2lat.Flnh(True,SHCoef,phi,beta,SGData)
+                pfName = PhaseName+'%d%d%dPF.csv'%(PH[0],PH[1],PH[2])
+                dlg = wx.FileDialog(G2frame, 'Choose CSV pole figure file name', '.', pfName, 
+                    'CSV file (*.csv)|*.csv',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR)
+            try:
+                if dlg.ShowModal() == wx.ID_OK:
+                    pfFile = dlg.GetPath()
+                    print 'CSV save '+pfFile
+            finally:
+                dlg.Destroy()
+            if pfFile:
+                pf = open(pfFile,'w')
+                pf.write('"%s"\n'%(PhaseName))
+                if 'Inverse' in textureData['PlotType']:
+                    pf.write('" %s %d %d %d inverse pole figure"\n'%(PhaseName,int(PX[0]),int(PX[1]),int(PX[2])))
+                    P,R = np.mgrid[0:19,0:72]
+                    pf.write('"phi/beta",')
+                    np.savetxt(pf,np.linspace(0.,90.,19,True),fmt='%10.4f,',newline='')
+                    pf.write('\n')
+                    P = P.flatten()*5.
+                    R = R.flatten()*5.
+                    Z = G2lat.invpolfcal(IODFln,SGData,P,R)
+                    Z = np.reshape(Z,(19,72)).T
+                    for i,row in enumerate(Z):
+                        pf.write('%8d,  '%(i*5))
+                        np.savetxt(pf,row,fmt='%10.4f,',newline='')
+                        pf.write('\n')                
+                    pf.close()
+                    print ' %s %d %d %d inverse pole figure saved to %s'%(PhaseName,int(PX[0]),int(PX[1]),int(PX[2]),pfFile)
+                else:
+                    pf.write('" %s %d %d %d pole figure"\n'%(PhaseName,PH[0],PH[1],PH[2]))
+                    Psi,Gam = np.mgrid[0:19,0:72]
+                    pf.write('"psi/gam",')
+                    np.savetxt(pf,np.linspace(0.,90.,19,True),fmt='%10.4f,',newline='')
+                    pf.write('\n')
+                    Psi = Psi.flatten()*5.
+                    Gam = Gam.flatten()*5.
+                    Z = np.array(G2lat.polfcal(ODFln,SamSym[textureData['Model']],Psi,Gam))
+                    Z = np.reshape(Z,(19,72)).T
+                    for i,row in enumerate(Z):
+                        pf.write('%8d, '%(i*5))
+                        np.savetxt(pf,row,fmt='%10.4f,',newline='')
+                        pf.write('\n')               
+                    pf.close()
+                    print ' %s %d %d %d pole figure saved to %s'%(PhaseName,PH[0],PH[1],PH[2],pfFile)
+
         def SHPenalty(Penalty):
             
@@ -3918 +3984 @@
             colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
             PTSizer.Add(colorSel,0,WACV)
-            if 'Inverse' not in textureData['PlotType']:
-                popLA = wx.Button(Texture,-1,"Make popLA file")
-                popLA.Bind(wx.EVT_BUTTON, OnpopLA)
+            if 'figure' in textureData['PlotType']:
+                popLA = wx.Button(Texture,-1,"Make CSV file")
+                popLA.Bind(wx.EVT_BUTTON, OnCSV)
                 PTSizer.Add(popLA,0,WACV)
         mainSizer.Add(PTSizer,0,WACV)