Changeset 5021

Timestamp:

Sep 3, 2021 3:19:48 PM (21 months ago)

Author:

vondreele

Message:

use copy.deepcopy on element info in PDF stuff to avoid cross talk between PDFs
A currently commented out smoothing of I(Q) tried - seems not to matter
Allow PDF optimizer to handle negative fixed background & allow its input in the GUI

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (2 diffs)
• GSASIIobj.py (modified) (2 diffs)
• GSASIIpwd.py (modified) (6 diffs)
• GSASIIpwdGUI.py (modified) (7 diffs)

trunk/GSASIIdataGUI.py

@@ -4814 +4814 @@
                                 sumnum = 0.
                                 for [elem,num] in Formula:
-                                    ElData = G2elem.GetElInfo(elem,Parms)
+                                    ElData = copy.deepcopy(G2elem.GetElInfo(elem,Parms))
                                     ElData['FormulaNo'] = float(num)
                                     sumnum += float(num)
@@ -4821 +4821 @@
                             except ValueError:
                                 G2G.G2MessageBox(self,'Carbon-based (and wrong) PDF will be generated','Missing chemical formula')
-                                ElData = G2elem.GetElInfo('C',Parms)
+                                ElData = copy.deepcopy(G2elem.GetElInfo('C',Parms))
                                 sumnum = 1.0
                                 ElData['FormulaNo'] = 1.0

trunk/GSASIIobj.py

@@ -3314 +3314 @@
         {'Limits':[1.,5.],'Background':[2,[0.,-0.2*np.pi],False],'Peaks':[]})
     return Id
-#%%
+
 class ShowTiming(object):
     '''An object to use for timing repeated sections of code.
@@ -3363 +3363 @@
         for i,(lbl,val) in enumerate(zip(self.label,self.timeSum)):
             print('{} {:20} {:8.2f} ms {:5.2f}%'.format(i,lbl,1000.*val,100*val/sumT))
-#%%
 
 def validateAtomDrawType(typ,generalData={}):

trunk/GSASIIpwd.py

@@ -347 +347 @@
             Abs += SA
         MuR = Abs*data['Diam']/2.
-        IofQ[1][1] /= Absorb(data['Geometry'],MuR,inst['2-theta'][1]*np.ones(len(wave)))        
+        IofQ[1][1] /= Absorb(data['Geometry'],MuR,inst['2-theta'][1]*np.ones(len(wave))) 
+    # improves look of F(Q) but no impact on G(R)
+    # bBut,aBut = signal.butter(8,.5,"lowpass")
+    # IofQ[1][1] = signal.filtfilt(bBut,aBut,IofQ[1][1])
     XY = IofQ[1]    
     #convert to Q
-#    nQpoints = len(XY[0])     #points for Q interpolation
     nQpoints = 5000
     if 'C' in inst['Type'][0]:
@@ -539 +541 @@
 #    auxPlot.append([Qpoints,Qsmooth,'interpolate:'+RDFcontrols['Smooth']])
     DofR = dq*np.imag(fft.fft(Qsmooth,16*nR)[:nR])
-#    DofR = dq*np.imag(ft.fft(Qsmooth,16*nR)[:nR])
     auxPlot.append([R[:iFin],DofR[:iFin],'D(R) for '+RDFcontrols['UseObsCalc']])    
     return auxPlot
 
 # PDF optimization =============================================================
-def OptimizePDF(data,xydata,limits,inst,showFit=True,maxCycles=5):
+def OptimizePDF(data,xydata,limits,inst,showFit=True,maxCycles=25):
     import scipy.optimize as opt
     numbDen = GetNumDensity(data['ElList'],data['Form Vol'])
@@ -564 +565 @@
                     method='L-BFGS-B',options={'maxiter':maxCycles},tol=0.001)
     else:
-        res = opt.minimize(Min,xstart,bounds=([0,None],[0,1],[0.01,1.]),
+        res = opt.minimize(Min,xstart,bounds=([0.,None],[0,1],[0.01,1.]),
                     method='L-BFGS-B',options={'maxiter':maxCycles},tol=0.001)
     Done(res['x'])
@@ -594 +595 @@
         else:
             F,B,R = arg
-            Data['Flat Bkg'] = F*BkgMax
+            Data['Flat Bkg'] = BkgMax*(2.*F-1.)
             Data['BackRatio'] = B
         Data['Ruland'] = R
@@ -610 +611 @@
                 return [max(data['Ruland'],.05),data['Sample']['Mult']]
         try:
-            F = data['Flat Bkg']/BkgMax
+            F = 0.5+0.5*data['Flat Bkg']/BkgMax
         except:
             F = 0
@@ -623 +624 @@
         else:
             F,B,R = arg
-            data['Flat Bkg'] = F*BkgMax
+            data['Flat Bkg'] = BkgMax*(2.*F-1.)
             data['BackRatio'] = B
         data['Ruland'] = R

trunk/GSASIIpwdGUI.py

@@ -2888 +2888 @@
         wx.CallLater(100,UpdateSampleGrid,G2frame,data)
         
-        
-    ######## DEBUG #######################################################
-    #import GSASIIpwdGUI
-    #reload(GSASIIpwdGUI)
-    #reload(G2gd)
-    ######################################################################
     Inst = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(
             G2frame,G2frame.PatternId, 'Instrument Parameters'))[0]
@@ -7104 +7098 @@
         def FillElemSizer(elemSizer,ElData):
             
-            def AfterChange(invalid,value,tc):
+            def OnElemNum(invalid,value,tc):
                 if invalid: return
                 data['Form Vol'] = max(10.0,SumElementVolumes())
@@ -7113 +7107 @@
                 label=' Element: '+'%2s'%(ElData['Symbol'])+' * '),0,WACV)
             num = G2G.ValidatedTxtCtrl(G2frame.dataWindow,ElData,'FormulaNo',nDig=(10,3),xmin=0.0,
-                typeHint=float,OnLeave=AfterChange)
+                typeHint=float,OnLeave=OnElemNum)
             elemSizer.Add(num,0,WACV)
             elemSizer.Add(wx.StaticText(parent=G2frame.dataWindow,
@@ -7278 +7272 @@
             sqBox.Add(obliqCoeff,0)
         sqBox.Add(wx.StaticText(G2frame.dataWindow,label=' Flat Bkg.: '),0,WACV)
-        G2frame.flatBkg = G2G.ValidatedTxtCtrl(G2frame.dataWindow,data,'Flat Bkg',nDig=(10,0),xmin=0,
+        G2frame.flatBkg = G2G.ValidatedTxtCtrl(G2frame.dataWindow,data,'Flat Bkg',nDig=(10,0),
                 typeHint=float,OnLeave=AfterChangeNoRefresh)
         sqBox.Add(G2frame.flatBkg,0)
@@ -7412 +7406 @@
         
     def OnCopyPDFControls(event):
-        import copy
         TextList = GetFileList(G2frame,'PDF')
         Source = G2frame.GPXtree.GetItemText(G2frame.PatternId)
@@ -7494 +7487 @@
                 if El not in ElList:
                     try:
-                        data['ElList'][El] = G2elem.GetElInfo(El,inst)
+                        data['ElList'][El] = copy.deepcopy(G2elem.GetElInfo(El,inst))
                         data['ElList'][El]['FormulaNo'] = 1.0
                     except IndexError: # happens with element Q
@@ -7767 +7760 @@
         
     def OnCopyPDFPeaks(event):
-        import copy
         TextList = GetFileList(G2frame,'PDF')
         Source = G2frame.GPXtree.GetItemText(G2frame.PatternId)