Changeset 5144

Timestamp:

Jan 17, 2022 3:37:39 PM (7 months ago)

Author:

vondreele

Message:

G2pwd - close file left unclosed (fqdata)
skip generating SCATTERING-LENGTH & NEUTRON-COEFFICIENT records for x-ray data for RMCProfile
G2phsGUI - revise RMC FileSizer? routine; shift FitScale? box back to original position (before files)
remove Proc.wait for RMCProfile & fullrmc runs - no point & prevented examination of plots. Still used for PDFfit runs.

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (12 diffs)
• GSASIIpwd.py (modified) (6 diffs)

trunk/GSASIIphsGUI.py

@@ -4825 +4825 @@
            return superSizer
                       
-        def FileSizer(RMCPdict,mainSizer):
-            
-            def OnFitScale(event):
-                RMCPdict['FitScale'] = not RMCPdict['FitScale']
+        def FileSizer(RMCPdict):
             
             def OnFileSel(event):
@@ -4922 +4919 @@
 
             Indx = {}
-            if G2frame.RMCchoice == 'PDFfit':
+            mainSizer = wx.BoxSizer(wx.VERTICAL)
+            if G2frame.RMCchoice == 'PDFfit'and RMCPdict['refinement'] != 'sequential':
                 topSizer = wx.BoxSizer(wx.HORIZONTAL)
                 reftype = wx.RadioBox(G2frame.FRMC,label='PDFfit refinement type:',choices=['normal','sequential'])
@@ -5011 +5009 @@
                         fileSizer.Add((-1,-1),0)
                 mainSizer.Add(fileSizer,0)
-                fitscale = wx.CheckBox(G2frame.FRMC,label=' Fit scale factors?')
-                fitscale.SetValue(RMCPdict['FitScale'])
-                fitscale.Bind(wx.EVT_CHECKBOX,OnFitScale)
-                mainSizer.Add(fitscale,0)
-                return 
+                return mainSizer
+            
             elif G2frame.RMCchoice == 'PDFfit' and RMCPdict['refinement'] == 'sequential':
+                
                 def OnAddPDF(event):
                     ''' Add PDF G(r)s while maintanining original sequence
@@ -5100 +5096 @@
                             else:
                                 RMCPdict['seqfiles'][r][1]['Fitrange'][c] = float(seqGrid.GetCellValue(r,c))
-
+                                
                 topSizer = wx.BoxSizer(wx.HORIZONTAL)
                 topSizer.Add(wx.StaticText(G2frame.FRMC,label='  Select data for processing: '))
@@ -5132 +5128 @@
                 seqGrid.Bind(wg.EVT_GRID_CELL_CHANGED, OnSetVal)
                 mainSizer.Add(seqGrid)
-                return
+                return mainSizer
+            
+# begin FileSizer
             topSizer = wx.BoxSizer(wx.HORIZONTAL)
             topSizer.Add(wx.StaticText(G2frame.FRMC,label='  Select data for processing: '))
@@ -5204 +5202 @@
                     
             mainSizer.Add(fileSizer,0)
-            if 'PDFfit' not in G2frame.RMCchoice:
-                fitscale = wx.CheckBox(G2frame.FRMC,label=' Fit scale factors?')
-                fitscale.SetValue(RMCPdict['FitScale'])
-                fitscale.Bind(wx.EVT_CHECKBOX,OnFitScale)
-                mainSizer.Add(fitscale,0)
-                
-            return
+                
+            return mainSizer
         
         def fullrmcSizer(RMCPdict):
@@ -5503 +5496 @@
     
             G2G.HorizontalLine(mainSizer,G2frame.FRMC)
-            FileSizer(RMCPdict,mainSizer)
+            mainSizer.Add(FileSizer(RMCPdict))
             return mainSizer
             
@@ -5597 +5590 @@
                 RMCPdict['UseSampBrd'][1] = strain.GetValue()
                 
+            def OnFitScale(event):
+                RMCPdict['FitScale'] = not RMCPdict['FitScale']
+
             def SetRestart(invalid,value,tc):
                 RMCPdict['ReStart'] = [True,True]
@@ -5945 +5941 @@
             samSizer.Add(samSize,0,WACV)
             samSizer.Add(strain,0,WACV)
+            fitscale = wx.CheckBox(G2frame.FRMC,label=' Fit scale factors?')
+            fitscale.SetValue(RMCPdict['FitScale'])
+            fitscale.Bind(wx.EVT_CHECKBOX,OnFitScale)
+            samSizer.Add(fitscale,0,WACV)
             mainSizer.Add(samSizer,0)
 
-            FileSizer(RMCPdict,mainSizer)
+            mainSizer.Add(FileSizer(RMCPdict))
             return mainSizer
             
@@ -6138 +6138 @@
             
             G2G.HorizontalLine(mainSizer,G2frame.FRMC)
-            FileSizer(RMCPdict,mainSizer)
+            mainSizer.Add(FileSizer(RMCPdict))
             return mainSizer
             
@@ -6508 +6508 @@
                 GSASIIpath.MacRunScript(os.path.abspath('fullrmc.sh'))
             else:
-                # TODO: better to create this in a new terminal on Linux
                 Proc = subp.Popen(['/bin/bash','fullrmc.sh'])
-                Proc.wait()     #for it to finish before continuing on
+#                Proc.wait()     #for it to finish before continuing on
         UpdateRMC()
                     
@@ -6567 +6566 @@
         batch.close()
         Proc = subp.Popen('runrmc.bat',creationflags=subp.CREATE_NEW_CONSOLE)
-        Proc.wait()     #for it to finish before continuing on
+#        Proc.wait()     #for it to finish before continuing on
         UpdateRMC()
         

trunk/GSASIIpwd.py

@@ -2698 +2698 @@
     Sample = PWDdata['Sample Parameters']
     Scale = Sample['Scale'][0]
-    if 'X' in Inst['Type'][1]:
-        Scale *= 2.
     Limits = PWDdata['Limits'][1]
     Ibeg = np.searchsorted(Data[0],Limits[0])
@@ -2802 +2800 @@
     fl.write('IGNORE_HISTORY_FILE ::\n')
     fl.write('\n')
-    fl.write('NEUTRON_COEFFICIENTS :: '+''.join(['%9.5f'%coeff for coeff in Ncoeff])+'\n')
+    if 'T' in inst['Type'][1]:
+        fl.write('NEUTRON_COEFFICIENTS :: '+''.join(['%9.5f'%coeff for coeff in Ncoeff])+'\n')
     fl.write('DISTANCE_WINDOW ::\n')
     fl.write('  > MNDIST :: %s\n'%minD)
@@ -2870 +2869 @@
                 fqdata = open(Files[File][0],'r')
                 lines = int(fqdata.readline()[:-1])
+                fqdata.close()
             fl.write('\n')
             fl.write('%s ::\n'%File.split(';')[0].upper().replace(' ','_'))
@@ -2900 +2900 @@
     fl.write('  > DMIN :: %.2f\n'%(dMin-0.02))
     fl.write('  > WEIGHT :: %10.3f\n'%BraggWt)
-    fl.write('  > SCATTERING LENGTH :: '+''.join(['%8.4f'%blen for blen in Nblen])+'\n')
+    if 'T' in inst['Type'][1]:
+        fl.write('  > SCATTERING LENGTH :: '+''.join(['%8.4f'%blen for blen in Nblen])+'\n')
     fl.write('\n')
     fl.write('END  ::\n')
@@ -3659 +3660 @@
         Oxyz = np.array(Atoms[angle[0]][1:])
         TAxyz = np.array([Atoms[tgt-1][1:] for tgt in angle[1].T[0]])        
-        TBxyz = np.array([Atoms[tgt-1][1:] for tgt in angle[1].T[1]])        
+        TBxyz = np.array([Atoms[tgt-1][1:] for tgt in angle[1].T[1]])
         DAxV = np.inner(np.array([TAxyz-Oxyz+unit for unit in Units]),Amat)
         DAx = np.sqrt(np.sum(DAxV**2,axis=2))
@@ -3671 +3672 @@
             bondAngles.append(npacosd(np.sum(DAv*DBv)))
     return np.array(bondAngles)
-    
     
 #### Reflectometry calculations ################################################################################