Changeset 441

Timestamp:

Dec 11, 2011 3:09:49 PM (11 years ago)

Author:

vondreele

Message:

rename p:h:Size:0 & 1 to p:h:Size:i & a for isotropic/anisotropic parms, ditto for mustrain
keeps these separate from the generalized/ellipsoidal parms.
GSASIIstruct.Refine now returns Rwp - put on the "Save results" dialog.

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIstruct.py (modified) (6 diffs)

trunk/GSASII.py

@@ -1509 +1509 @@
         dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
         dlg.SetSize(Size)
-        try:
-            G2str.Refine(self.GSASprojectfile,dlg)
+        Rwp = 100.00
+        try:
+            Rwp = G2str.Refine(self.GSASprojectfile,dlg)
         finally:
             dlg.Destroy()        
-        dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK|wx.CANCEL)
+        dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rwp =%.3f'%(Rwp),wx.OK|wx.CANCEL)
         try:
             if dlg.ShowModal() == wx.ID_OK:

trunk/GSASIIstruct.py

@@ -1068 +1068 @@
                 controlDict[pfx+item+'Type'] = hapData[item][0]
                 if hapData[item][0] in ['isotropic','uniaxial']:
-                    hapDict[pfx+item+':0'] = hapData[item][1][0]
+                    hapDict[pfx+item+':i'] = hapData[item][1][0]
                     if hapData[item][2][0]:
-                        hapVary.append(pfx+item+':0')
+                        hapVary.append(pfx+item+':i')
                     if hapData[item][0] == 'uniaxial':
                         controlDict[pfx+item+'Axis'] = hapData[item][3]
-                        hapDict[pfx+item+':1'] = hapData[item][1][1]
+                        hapDict[pfx+item+':a'] = hapData[item][1][1]
                         if hapData[item][2][1]:
-                            hapVary.append(pfx+item+':1')
+                            hapVary.append(pfx+item+':a')
                 else:       #generalized for mustrain or ellipsoidal for size
                     if item == 'Mustrain':
@@ -1257 +1257 @@
             for item in ['Mustrain','Size']:
                 if hapData[item][0] in ['isotropic','uniaxial']:                    
-                    hapData[item][1][0] = parmDict[pfx+item+':0']
+                    hapData[item][1][0] = parmDict[pfx+item+':i']
                     if item == 'Size':
                         hapData[item][1][0] = min(10.,max(0.01,hapData[item][1][0]))
-                    if pfx+item+':0' in sigDict: 
-                        SizeMuStrSig[item][0][0] = sigDict[pfx+item+':0']
+                    if pfx+item+':i' in sigDict: 
+                        SizeMuStrSig[item][0][0] = sigDict[pfx+item+':i']
                     if hapData[item][0] == 'uniaxial':
-                        hapData[item][1][1] = parmDict[pfx+item+':1']
+                        hapData[item][1][1] = parmDict[pfx+item+':a']
                         if item == 'Size':
                             hapData[item][1][1] = min(10.,max(0.01,hapData[item][1][1]))                        
-                        if pfx+item+':1' in sigDict:
-                            SizeMuStrSig[item][0][1] = sigDict[pfx+item+':1']
+                        if pfx+item+':a' in sigDict:
+                            SizeMuStrSig[item][0][1] = sigDict[pfx+item+':a']
                 else:       #generalized for mustrain or ellipsoidal for size
                     for i in range(len(hapData[item][4])):
@@ -1899 +1899 @@
     #crystallite size
     if calcControls[phfx+'SizeType'] == 'isotropic':
-        gam = 1.8*wave/(np.pi*parmDict[phfx+'Size:0']*costh)
+        gam = 1.8*wave/(np.pi*parmDict[phfx+'Size:i']*costh)
     elif calcControls[phfx+'SizeType'] == 'uniaxial':
         H = np.array(refl[:3])
         P = np.array(calcControls[phfx+'SizeAxis'])
         cosP,sinP = G2lat.CosSinAngle(H,P,G)
-        gam = (1.8*wave/np.pi)/(parmDict[phfx+'Size:0']*parmDict[phfx+'Size:1']*costh)
-        gam *= np.sqrt((sinP*parmDict[phfx+'Size:1'])**2+(cosP*parmDict[phfx+'Size:0'])**2)
+        gam = (1.8*wave/np.pi)/(parmDict[phfx+'Size:i']*parmDict[phfx+'Size:a']*costh)
+        gam *= np.sqrt((sinP*parmDict[phfx+'Size:a'])**2+(cosP*parmDict[phfx+'Size:i'])**2)
     else:           #ellipsoidal crystallites
         Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
@@ -1913 +1913 @@
     #microstrain                
     if calcControls[phfx+'MustrainType'] == 'isotropic':
-        gam += 0.018*parmDict[phfx+'Mustrain:0']*tand(refl[5]/2.)/np.pi
+        gam += 0.018*parmDict[phfx+'Mustrain:i']*tand(refl[5]/2.)/np.pi
     elif calcControls[phfx+'MustrainType'] == 'uniaxial':
         H = np.array(refl[:3])
         P = np.array(calcControls[phfx+'MustrainAxis'])
         cosP,sinP = G2lat.CosSinAngle(H,P,G)
-        Si = parmDict[phfx+'Mustrain:0']
-        Sa = parmDict[phfx+'Mustrain:1']
+        Si = parmDict[phfx+'Mustrain:i']
+        Sa = parmDict[phfx+'Mustrain:a']
         gam += 0.018*Si*Sa*tand(refl[5]/2.)/(np.pi*np.sqrt((Si*cosP)**2+(Sa*sinP)**2))
     else:       #generalized - P.W. Stephens model
@@ -1935 +1935 @@
     #crystallite size derivatives
     if calcControls[phfx+'SizeType'] == 'isotropic':
-        gamDict[phfx+'Size:0'] = -1.80*wave/(np.pi*costh)
+        gamDict[phfx+'Size:i'] = -1.80*wave/(np.pi*costh)
     elif calcControls[phfx+'SizeType'] == 'uniaxial':
         H = np.array(refl[:3])
         P = np.array(calcControls[phfx+'SizeAxis'])
         cosP,sinP = G2lat.CosSinAngle(H,P,G)
-        Si = parmDict[phfx+'Size:0']
-        Sa = parmDict[phfx+'Size:1']
+        Si = parmDict[phfx+'Size:i']
+        Sa = parmDict[phfx+'Size:a']
         gami = (1.8*wave/np.pi)/(Si*Sa)
         sqtrm = np.sqrt((sinP*Sa)**2+(cosP*Si)**2)
         gam = gami*sqtrm/costh            
-        gamDict[phfx+'Size:0'] = gami*Si*cosP**2/(sqtrm*costh)-gam/Si
-        gamDict[phfx+'Size:1'] = gami*Sa*sinP**2/(sqtrm*costh)-gam/Sa         
+        gamDict[phfx+'Size:i'] = gami*Si*cosP**2/(sqtrm*costh)-gam/Si
+        gamDict[phfx+'Size:a'] = gami*Sa*sinP**2/(sqtrm*costh)-gam/Sa         
     else:           #ellipsoidal crystallites
         const = 1.8*wave/(np.pi*costh)
@@ -2608 +2608 @@
 #    cPickle.dump(pawleyLookup,file,1)
 #    file.close()
+    return Rwp
 
 def SeqRefine(GPXfile,dlg):