Changeset 367

Timestamp:

Sep 8, 2011 3:27:13 PM (12 years ago)

Author:

vondreele

Message:

make Factor lower limit 0.00001

Location:

trunk

Files:

• GSASIIgrid.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)
• GSASIIstruct.py (modified) (6 diffs)

trunk/GSASIIgrid.py

@@ -540 +540 @@
     def OnFactor(event):
         try:
-            value = min(max(float(Factr.GetValue()),0.001),100.)
+            value = min(max(float(Factr.GetValue()),0.00001),100.)
         except ValueError:
             value = 1.0
         data['shift factor'] = value
-        Factr.SetValue('%.3f'%(value))
+        Factr.SetValue('%.5f'%(value))
         
     if self.dataDisplay:
@@ -571 +571 @@
     LSSizer.Add(Cnvrg,0,wx.ALIGN_CENTER_VERTICAL)
     LSSizer.Add(wx.StaticText(self.dataDisplay,label=' Initial shift factor: '),0,wx.ALIGN_CENTER_VERTICAL)
-    Factr = wx.TextCtrl(self.dataDisplay,-1,value='%.3f'%(data['shift factor']),style=wx.TE_PROCESS_ENTER)
+    Factr = wx.TextCtrl(self.dataDisplay,-1,value='%.5f'%(data['shift factor']),style=wx.TE_PROCESS_ENTER)
     Factr.Bind(wx.EVT_TEXT_ENTER,OnFactor)
     Factr.Bind(wx.EVT_KILL_FOCUS,OnFactor)

trunk/GSASIIphsGUI.py

@@ -2647 +2647 @@
             PawleyPeaks = data['Pawley ref']                        
             rowLabels = []
-            for i in range(len(PawleyPeaks)): rowLabels.append(str(i+1))
+            for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
             colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
             Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
@@ -2671 +2671 @@
                 ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
                 if not ext:
-                    PawleyPeaks.append([h,k,l,mul,d,False,1000.0,1.0])
+                    PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
         finally:
             wx.EndBusyCursor()

trunk/GSASIIpwdGUI.py

@@ -1271 +1271 @@
     for h,k,l,m,d,pos,sig,gam,fo,fc,x in data[self.RefList]:
         refList.append([h,k,l,m,d,pos,sig,gam,fo,fc])
-    for i in range(len(refList)): rowLabels.append(str(i+1))
+    for i in range(len(refList)): rowLabels.append(str(i))
     colLabels = ['H','K','L','mul','d','pos','sig','gam','Fosq','Fcsq',]
     Types = 4*[wg.GRID_VALUE_LONG,]+4*[wg.GRID_VALUE_FLOAT+':10,4',]+2*[wg.GRID_VALUE_FLOAT+':10,2',]
@@ -1278 +1278 @@
     self.dataDisplay = G2gd.GSGrid(parent=self.dataFrame)
     self.dataDisplay.SetTable(self.PeakTable, True)
+    self.dataDisplay.EnableEditing(False)
     self.dataDisplay.SetMargins(0,0)
     self.dataDisplay.AutoSizeColumns(False)

trunk/GSASIIstruct.py

@@ -727 +727 @@
                 'Size':[[0,0],[0 for i in range(len(hapData['Size'][4]))]]}                  
             for item in ['Mustrain','Size']:
-                if hapData[item][0] in ['isotropic','uniaxial']:
+                if hapData[item][0] in ['isotropic','uniaxial']:                    
                     hapData[item][1][0] = parmDict[pfx+item+':0']
+                    if item == 'Size':
+                        hapData[item][1][0] = min(10.,max(0.01,hapData[item][1][0]))
                     if hapData[item][2][0]: 
                         SizeMuStrSig[item][0][0] = sigDict[pfx+item+':0']
                     if hapData[item][0] == 'uniaxial':
                         hapData[item][1][1] = parmDict[pfx+item+':1']
+                        if item == 'Size':
+                            hapData[item][1][1] = min(10.,max(0.01,hapData[item][1][1]))                        
                         if hapData[item][2][1]:
                             SizeMuStrSig[item][0][1] = sigDict[pfx+item+':1']
@@ -1074 +1078 @@
     def GetSampleGam(refl,wave,G,phfx,calcControls,parmDict,sizeEllipse):
         costh = cosd(refl[5]/2.)
+        #crystallite size
         if calcControls[phfx+'SizeType'] == 'isotropic':
             gam = 1.8*wave/(np.pi*parmDict[phfx+'Size:0']*costh)
@@ -1080 +1085 @@
             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']
-            gam *= np.sqrt((cosP*parmDict[phfx+'Size:1'])**2+(sinP*parmDict[phfx+'Size:0'])**2)/costh
+            gam = (1.8*wave/np.pi)/(parmDict[phfx+'Size:0']*parmDict[phfx+'Size:1']*costh)
+            gam *= np.sqrt((cosP*parmDict[phfx+'Size:1'])**2+(sinP*parmDict[phfx+'Size:0'])**2)
         else:           #ellipsoidal crystallites - wrong not make sense
             H = np.array(refl[:3])
-            gam += 1.8*wave/(np.pi*costh*np.inner(H,np.inner(sizeEllipse,H)))            
+            gam += 1.8*wave/(np.pi*costh*np.inner(H,np.inner(sizeEllipse,H)))
+        #microstrain                
         if calcControls[phfx+'MustrainType'] == 'isotropic':
             gam += 0.018*parmDict[phfx+'Mustrain:0']*tand(refl[5]/2.)/np.pi
@@ -1191 +1197 @@
                     iBeg = np.searchsorted(x,pos2-fmin)
                     iFin = np.searchsorted(x,pos2+fmax)
+                    if not iBeg+iFin:       #peak below low limit - skip peak
+                        continue
+                    elif not iBeg-iFin:     #peak above high limit - done
+                        return yc,yb
                     yc[iBeg:iFin] += Icorr*refl[8]*kRatio*G2pwd.getFCJVoigt3(pos2,refl[6],refl[7],shl,x[iBeg:iFin])        #and here
             else:
@@ -1202 +1212 @@
         costh = cosd(refl[5]/2.)
         tanth = tand(refl[5]/2.)
+        #crystallite size derivatives
         if calcControls[phfx+'SizeType'] == 'isotropic':
-            gam = 180.*wave/(np.pi*parmDict[phfx+'Size:0']*costh)
-            gamDict[phfx+'Size:0'] = gam/parmDict[phfx+'Size:0']
+            gamDict[phfx+'Size:0'] = 1.80*wave/(np.pi*costh)
         elif calcControls[phfx+'SizeType'] == 'uniaxial':
             H = np.array(refl[:3])
@@ -1215 +1225 @@
             gam = gami*sqtrm/costh            
             gamDict[phfx+'Size:0'] = gami*Si*sinP**2/(sqtrm*costh)-gam/Si
-            gamDict[phfx+'Size:1'] = gam/Sa-gami*Sa*cosP**2/(sqtrm*costh)         
+            gamDict[phfx+'Size:1'] = gami*Sa*cosP**2/(sqtrm*costh)-gam/Sa         
         else:           #ellipsoidal crystallites - do numerically? - not right not make sense
             H = np.array(refl[:3])
             gam = 1.8*wave/(np.pi*costh*np.inner(H,np.inner(sizeEllipse,H)))
-                        
+        #microstrain derivatives                
         if calcControls[phfx+'MustrainType'] == 'isotropic':
             gamDict[phfx+'Mustrain:0'] =  0.018*tanth/np.pi