Changeset 1836

Timestamp:

May 5, 2015 9:22:56 AM (8 years ago)

Author:

vondreele

Message:

add Prfo to export powder reflections as txt & csv
fix G2ctrls (remove a couple of G2Gs)

Location:

trunk

Files:

• GSASIIctrls.py (modified) (1 diff)
• exports/G2export_csv.py (modified) (2 diffs)
• exports/G2export_examples.py (modified) (2 diffs)

trunk/GSASIIctrls.py

@@ -2085 +2085 @@
     if multiple:
         if useCancel:
-            dlg = G2G.G2MultiChoiceDialog(
+            dlg = G2MultiChoiceDialog(
                 ParentFrame,title, header, ChoiceList)
         else:
-            dlg = G2G.G2MultiChoiceDialog(
+            dlg = G2MultiChoiceDialog(
                 ParentFrame,title, header, ChoiceList,
                 style=wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER|wx.OK|wx.CENTRE)

trunk/exports/G2export_csv.py

@@ -239 +239 @@
         hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
         histblk = self.Histograms[hist]
+        self.Write('"Histogram"')
+        self.Write('"'+hist+'"')
+        self.Write('')
         # table of phases
         self.Write('"Phase name","phase #"')
@@ -249 +252 @@
             tname = {'T':'TOF','C':'2-theta'}[phasDict['Type'][2]]
             if phasDict.get('Super',False):
-                WriteList(self,("h","k","l","m",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","phase #"))
+                WriteList(self,("h","k","l","m",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo","phase #"))
                 if 'T' in phasDict['Type']:
-                    fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:d}"
+                    fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:.4f},{:d}"
                 else:
-                    fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:d}"
+                    fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:.4f},{:d}"
                 refList = phasDict['RefList']
                 for refItem in refList:
-                    h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:13]
-                    FWHM = G2pwd.getgamFW(gam,sig)
                     if 'T' in phasDict['Type']:
+                        h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:17]
+                        FWHM = G2pwd.getgamFW(gam,sig)
                         self.Write(fmt.format(h,k,l,m,pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,i))
                     else:        #convert to deg        
+                        h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,Prfo = refItem[:14]
+                        FWHM = G2pwd.getgamFW(gam,sig)
                         self.Write(fmt.format(h,k,l,m,pos,Fobs,Fcalc,phase,mult,    \
                             np.sqrt(max(sig,0.0001))/100.,gam/100.,FWHM/100.,i))
             else:
-                WriteList(self,("h","k","l",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","phase #"))
+                WriteList(self,("h","k","l",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo","phase #"))
                 if 'T' in phasDict['Type']:
-                    fmt = "{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:d}"
+                    fmt = "{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:.4f},{:d}"
                 else:
-                    fmt = "{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:d}"
+                    fmt = "{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:.4f},{:d}"
                 refList = phasDict['RefList']
                 for refItem in refList:
-                    h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:12]
-                    FWHM = G2pwd.getgamFW(gam,sig)
                     if 'T' in phasDict['Type']:
-                        self.Write(fmt.format(h,k,l,pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,i))
+                        h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:16]
+                        FWHM = G2pwd.getgamFW(gam,sig)
+                        self.Write(fmt.format(h,k,l,pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,Prfo,i))
                     else:        #convert to deg        
+                        h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,Prfo = refItem[:13]
+                        FWHM = G2pwd.getgamFW(gam,sig)
                         self.Write(fmt.format(h,k,l,pos,Fobs,Fcalc,phase,mult,  \
-                            np.sqrt(max(sig,0.0001))/100.,gam/100.,FWHM/100.,i))
+                            np.sqrt(max(sig,0.0001))/100.,gam/100.,FWHM/100.,Prfo,i))
         self.CloseFile()
         print(str(hist)+'reflections written to file '+str(self.fullpath))

trunk/exports/G2export_examples.py

@@ -189 +189 @@
         self.OpenFile()
         hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
+        self.Write('\nHistogram '+hist)
         histblk = self.Histograms[hist]
         for phasenam in histblk['Reflection Lists']:
@@ -195 +196 @@
             self.Write('\nPhase '+str(phasenam))
             if phasDict.get('Super',False):
-                self.Write(87*'=')
+                self.Write(96*'=')
                 hklfmt = "{:.0f},{:.0f},{:.0f},{:.0f}"
-                hfmt = "{:>10s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s} {:>8s} {:>8s} {:>8s}"
+                hfmt = "{:>10s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s} {:>8s} {:>8s} {:>8s} {:>8s}"
                 if 'T' in phasDict['Type']:
-                    fmt = "{:>10s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.3f} {:8.3f} {:8.3f}"
-                else:
-                    fmt = "{:>10s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.5f} {:8.5f} {:8.5f}"
-                self.Write(hfmt.format("h,k,l,m",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM"))
-                self.Write(87*'=')
+                    fmt = "{:>10s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.3f} {:8.3f} {:8.3f} {:8.4f}"
+                else:
+                    fmt = "{:>10s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.5f} {:8.5f} {:8.5f} {:8.4f}"
+                self.Write(hfmt.format("h,k,l,m",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo"))
+                self.Write(96*'=')
                 refList = phasDict['RefList']
                 for refItem in refList:
-                    h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase = refItem[:12]
-                    FWHM = G2pwd.getgamFW(gam,sig)
                     if 'T' in phasDict['Type']:
-                        self.Write(fmt.format(hklfmt.format(h,k,l,m),pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM))
+                        h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,x,x,x,prfo = refItem[:17]
+                        FWHM = G2pwd.getgamFW(gam,sig)
+                        self.Write(fmt.format(hklfmt.format(h,k,l,m),pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,prfo))
                     else:
+                        h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,prfo = refItem[:14]
+                        FWHM = G2pwd.getgamFW(gam,sig)
                         self.Write(fmt.format(hklfmt.format(h,k,l,m),pos,Fobs,Fcalc,phase,mult, \
-                            np.sqrt(max(sig,0.0001))/100.,gam/100.,FWHM/100.))
+                            np.sqrt(max(sig,0.0001))/100.,gam/100.,FWHM/100.,prfo))
             else:
-                self.Write(85*'=')
+                self.Write(94*'=')
                 hklfmt = "{:.0f},{:.0f},{:.0f}"
-                hfmt = "{:>8s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s} {:>8s} {:>8s} {:>8s}"
+                hfmt = "{:>8s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s} {:>8s} {:>8s} {:>8s} {:>8s}"
                 if 'T' in phasDict['Type']:
-                    fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.3f} {:8.3f} {:8.3f}"
-                else:
-                    fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.5f} {:8.5f} {:8.5f}"
-                self.Write(hfmt.format("h,k,l",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM"))
-                self.Write(85*'=')
+                    fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.3f} {:8.3f} {:8.3f} {:8.4f}"
+                else:
+                    fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.5f} {:8.5f} {:8.5f} {:8.4f}"
+                self.Write(hfmt.format("h,k,l",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo"))
+                self.Write(94*'=')
                 refList = phasDict['RefList']
                 for refItem in refList:
-                    h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase = refItem[:11]
-                    FWHM = G2pwd.getgamFW(gam,sig)
                     if 'T' in phasDict['Type']:
-                        self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM))
+                        h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,x,x,x,prfo = refItem[:16]
+                        FWHM = G2pwd.getgamFW(gam,sig)
+                        self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,prfo))
                     else:
+                        h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,prfo = refItem[:13]
+                        FWHM = G2pwd.getgamFW(gam,sig)
                         self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult,   \
-                            np.sqrt(max(sig,0.0001))/100.,gam/100.,FWHM/100.))
+                            np.sqrt(max(sig,0.0001))/100.,gam/100.,FWHM/100.,prfo))
         self.CloseFile()
         print(str(hist)+'reflections written to file '+str(self.fullpath))