Changeset 4547

Timestamp:

Aug 18, 2020 12:46:54 PM (3 years ago)

Author:

vondreele

Message:

AddToNotebook? routine added & implemented for peakfit & charge flipping

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (3 diffs)
• GSASIImath.py (modified) (6 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)

trunk/GSASIIdataGUI.py

@@ -2586 +2586 @@
         if not newHistList: return # somehow, no new histograms
         return # success
-        
+    
+    def AddToNotebook(self,text):
+        Id =  GetGPXtreeItemId(self,self.root,'Notebook')
+        data = self.GPXtree.GetItemPyData(Id)
+        data.append('Notebook entry @ %s: %s\n'%(time.ctime(),text))    
+                   
 ###############################################################################
 #Command logging
@@ -6235 +6240 @@
         self.PostfillDataMenu()
     # end of GSAS-II menu definitions
-                   
+    
 ################################################################################
 #####  Notebook Tree Item editor
@@ -6259 +6264 @@
     G2frame.dataWindow.GetSizer().Add(wx.StaticText(G2frame.dataWindow,-1,' Add notes on project here: '),0,WACV)
     G2frame.dataWindow.GetSizer().Add(text,1,wx.ALL|wx.EXPAND)
-            
+
 ################################################################################
 #####  Comments

trunk/GSASIImath.py

@@ -3389 +3389 @@
     Mmap = np.reshape(np.sum((Dang)**2,axis=1),newshape=steps)/len(DH)
     hist,bins = np.histogram(Mmap,bins=1000)
-#    for i,item in enumerate(hist[:10]):
-#        print item,bins[i]
     chisq = np.min(Mmap)
     DX = -np.array(np.unravel_index(np.argmin(Mmap),Mmap.shape))
-    G2fil.G2Print (' map offset chi**2: %.3f, map offset: %d %d %d'%(chisq,DX[0],DX[1],DX[2]))
-#    print (np.dot(DX,DH.T)+.5)%1.-Dphi
-    return DX
+    ptext = ' map offset chi**2: %.3f, map offset: %d %d %d'%(chisq,DX[0],DX[1],DX[2])
+    G2fil.G2Print(ptext)
+    return DX,ptext
     
 def ChargeFlip(data,reflDict,pgbar):
@@ -3488 +3486 @@
     G2fil.G2Print (' Charge flip time: %.4f'%(time.time()-time0),'no. elements: %d'%(Ehkl.size))
     CErho = np.real(fft.fftn(fft.fftshift(CEhkl)))/10.  #? to get on same scale as e-map
-    G2fil.G2Print (' No.cycles = %d Residual Rcf =%8.3f%s Map size: %s'%(Ncyc,Rcf,'%',str(CErho.shape)))
-    roll = findOffset(SGData,A,CEhkl)               #CEhkl needs to be just the observed set, not the full set!
+    ctext = ' No.cycles = %d Residual Rcf =%8.3f%s Map size: %s'%(Ncyc,Rcf,'%',str(CErho.shape))
+    G2fil.G2Print (ctext)
+    roll,ptext = findOffset(SGData,A,CEhkl)               #CEhkl needs to be just the observed set, not the full set!
         
     mapData['Rcf'] = Rcf
@@ -3496 +3495 @@
     mapData['minmax'] = [np.max(mapData['rho']),np.min(mapData['rho'])]
     mapData['Type'] = reflDict['Type']
-    return mapData,twophases
+    return mapData,twophases,ptext,ctext
     
 def findSSOffset(SGData,SSGData,A,Fhklm):    
@@ -3555 +3554 @@
     Mmap = np.reshape(np.sum((Dang)**2,axis=1),newshape=steps)/len(DH)
     hist,bins = np.histogram(Mmap,bins=1000)
-#    for i,item in enumerate(hist[:10]):
-#        print item,bins[i]
     chisq = np.min(Mmap)
     DX = -np.array(np.unravel_index(np.argmin(Mmap),Mmap.shape))
-    G2fil.G2Print (' map offset chi**2: %.3f, map offset: %d %d %d %d'%(chisq,DX[0],DX[1],DX[2],DX[3]))
-#    print (np.dot(DX,DH.T)+.5)%1.-Dphi
-    return DX
+    ptext = ' map offset chi**2: %.3f, map offset: %d %d %d %d'%(chisq,DX[0],DX[1],DX[2],DX[3])
+    G2fil.G2Print(ptext)
+    return DX,ptext
     
 def SSChargeFlip(data,reflDict,pgbar):
@@ -3650 +3647 @@
     CErho = np.real(fft.fftn(fft.fftshift(CEhkl[:,:,:,maxM+1])))/10.    #? to get on same scale as e-map
     SSrho = np.real(fft.fftn(fft.fftshift(CEhkl)))/10.                  #? ditto
-    G2fil.G2Print (' No.cycles = %d Residual Rcf =%8.3f%s Map size: %s'%(Ncyc,Rcf,'%',str(CErho.shape)))
-    roll = findSSOffset(SGData,SSGData,A,CEhkl)               #CEhkl needs to be just the observed set, not the full set!
+    ctext = ' No.cycles = %d Residual Rcf =%8.3f%s Map size: %s'%(Ncyc,Rcf,'%',str(CErho.shape))
+    G2fil.G2Print (ctext)
+    roll,ptext = findSSOffset(SGData,SSGData,A,CEhkl)               #CEhkl needs to be just the observed set, not the full set!
 
     mapData['Rcf'] = Rcf
@@ -3664 +3662 @@
     map4DData['minmax'] = [np.max(map4DData['rho']),np.min(map4DData['rho'])]
     map4DData['Type'] = reflDict['Type']
-    return mapData,map4DData
+    return mapData,map4DData,ptext,ctext
     
 def getRho(xyz,mapData):

trunk/GSASIIphsGUI.py

@@ -12157 +12157 @@
         finally:
             pgbar.Destroy()
+        G2frame.AddToNotebook('4D Charge flip: '+result[2])
+        G2frame.AddToNotebook('4D Charge flip: '+result[3])
         mapData.update(newMap)
         map4DData.update(new4Dmap)
@@ -12194 +12196 @@
         try:
             result = G2mth.ChargeFlip(data,ReflData,pgbar)
+            G2frame.AddToNotebook('Charge flip: '+result[2])
+            G2frame.AddToNotebook('Charge flip: '+result[3])
             mapData.update(result[0])
             X = range(len(result[1]))

trunk/GSASIIpwdGUI.py

@@ -890 +890 @@
             dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
         try:
-            peaks['sigDict'] = G2pwd.DoPeakFit(FitPgm,peaks['peaks'],background,limits,inst,inst2,data,bxye,[],oneCycle,controls,wtFactor,dlg)[0]
+            results = G2pwd.DoPeakFit(FitPgm,peaks['peaks'],background,limits,inst,inst2,data,bxye,[],oneCycle,controls,wtFactor,dlg)
+            peaks['sigDict'] = results[0]
+            text = 'Peak fit: Rwp=%.2f%% Nobs= %d Nparm= %d Npeaks= %d'%(results[3]['Rwp'],results[1][2]['fjac'].shape[1],len(results[0]),len(peaks['peaks']))
         finally:
 #            dlg.Destroy()
@@ -896 +898 @@
         newpeaks = copy.copy(peaks)
         G2frame.GPXtree.SetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Peak List'),newpeaks)
+        G2frame.AddToNotebook(text)
         G2plt.PlotPatterns(G2frame,plotType='PWDR')
         wx.CallAfter(UpdatePeakGrid,G2frame,newpeaks)