Changeset 4401 for trunk

Timestamp:

Apr 14, 2020 1:54:41 PM (3 years ago)

Author:

vondreele

Message:

Add texture index & esd to texture results - all 3 different cases. Shows in lst file or on console.

Location:

trunk

Files:

• GSASIImath.py (modified) (3 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIstrIO.py (modified) (6 diffs)

trunk/GSASIImath.py

@@ -2934 +2934 @@
     
     def printSpHarm(textureData,SHtextureSig):
+        Tindx = 1.0
+        Tvar = 0.0
         print ('\n Spherical harmonics texture: Order:' + str(textureData['Order']))
         names = ['omega','chi','phi']
@@ -2962 +2964 @@
             for name in SHkeys[iBeg:iFin]:
                 if 'C' in name:
+                    l = 2.0*eval(name.strip('C'))[0]+1
+                    Tindx += SHcoeff[name]**2/l
                     namstr += '%12s'%(name)
                     ptstr += '%12.3f'%(SHcoeff[name])
                     if name in SHtextureSig:
+                        Tvar += (2.*SHcoeff[name]*SHtextureSig[name]/l)**2
                         sigstr += '%12.3f'%(SHtextureSig[name])
                     else:
@@ -2973 +2978 @@
             iBeg += 10
             iFin = min(iBeg+10,nCoeff)
+        print(' Texture index J = %.3f(%d)'%(Tindx,int(1000*np.sqrt(Tvar))))
             
     def Dict2Values(parmdict, varylist):

trunk/GSASIIphsGUI.py

@@ -4559 +4559 @@
                 molecSizer.Add(makePDB,0,WACV)               
                 mainSizer.Add(molecSizer,0,WACV)
+            G2G.HorizontalLine(mainSizer,G2frame.FRMC)
                 
             mainSizer.Add(GetAtmChoice(RMCPdict),0,WACV)
@@ -11010 +11011 @@
         if Error:
             wx.MessageBox(Error,caption='Fit Texture Error',style=wx.ICON_EXCLAMATION)
-#        x = []
-#        y = []
         XY = []
         for hist in keyList:
@@ -11018 +11017 @@
             xy = [x,y]
             XY.append(np.array(xy))
-#        XY = np.array(XY)
         G2plt.PlotXY(G2frame,XY,XY2=[],labelX='POobs',labelY='POcalc',newPlot=False,Title='Texture fit error')
         UpdateTexture()

trunk/GSASIIstrIO.py

@@ -2165 +2165 @@
                 
     def PrintSHtextureAndSig(textureData,SHtextureSig):
+        Tindx = 1.0
+        Tvar = 0.0
         pFile.write('\n Spherical harmonics texture: Order: %d\n'%textureData['Order'])
         names = ['omega','chi','phi']
@@ -2194 +2196 @@
                 namstr += '%12s'%(name)
                 ptstr += '%12.3f'%(SHcoeff[name])
+                l = 2.0*eval(name.strip('C'))[0]+1
+                Tindx += SHcoeff[name]**2/l
                 if name in SHtextureSig:
+                    Tvar += (2.*SHcoeff[name]*SHtextureSig[name]/l)**2
                     sigstr += '%12.3f'%(SHtextureSig[name])
                 else:
@@ -2203 +2208 @@
             iBeg += 10
             iFin = min(iBeg+10,nCoeff)
+        pFile.write(' Texture index J = %.3f(%d)'%(Tindx,int(1000*np.sqrt(Tvar))))
             
     ##########################################################################
@@ -2916 +2922 @@
         
     def PrintSHPOAndSig(pfx,hapData,POsig):
+        Tindx = 1.0
+        Tvar = 0.0
         pFile.write('\n Spherical harmonics preferred orientation: Order: %d\n'%hapData[4])
         ptlbls = ' names :'
@@ -2923 +2931 @@
             ptlbls += '%12s'%(item)
             ptstr += '%12.3f'%(hapData[5][item])
+            l = 2.0*eval(item.strip('C'))[0]+1
+            Tindx += hapData[5][item]**2/l
             if pfx+item in POsig:
+                Tvar += (2.*hapData[5][item]*POsig[pfx+item]/l)**2
                 sigstr += '%12.3f'%(POsig[pfx+item])
             else:
@@ -2930 +2941 @@
         pFile.write(ptstr+'\n')
         pFile.write(sigstr+'\n')
+        pFile.write('\n Texture index J = %.3f(%d)\n'%(Tindx,int(1000*np.sqrt(Tvar))))
         
     def PrintExtAndSig(pfx,hapData,ScalExtSig):