Changeset 2056

Timestamp:

Nov 17, 2015 12:32:25 PM (8 years ago)

Author:

vondreele

Message:

peak list read/list/indexing now fixed

Location:

trunk

Files:

• GSASII.py (modified) (4 diffs)
• GSASIIIO.py (modified) (3 diffs)
• GSASIIindex.py (modified) (1 diff)
• GSASIIplot.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (3 diffs)

trunk/GSASII.py

@@ -76 +76 @@
 import GSASIIstrMain as G2stMn
 import GSASIIstrIO as G2stIO
+import GSASIImath as G2mth
 import GSASIImapvars as G2mv
 import GSASIIobj as G2obj
@@ -2406 +2407 @@
                 self.HKL = []
                 self.powderfile = dlg.GetPath()
-                comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
+                comments,peaks,limits,wave = G2IO.GetPowderPeaks(self.powderfile)
                 Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
-                data = ['PKS',Cuka,0.0]
+                data = ['PKS',wave,0.0]
                 names = ['Type','Lam','Zero'] 
                 codes = [0,0,0]
@@ -2414 +2415 @@
                 self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
                 self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
+                self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(limits),limits])
                 self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[peaks,[]])
                 self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])             
@@ -3122 +3124 @@
                     if 'PWDR' in name:
                         item2, cookie2 = self.PatternTree.GetFirstChild(item)
+                        wave = 0.0
                         while item2:
                             name2 = self.PatternTree.GetItemText(item2)
-                            if name2 == 'Peak List':
+                            if name2 == 'Instrument Parameters':
+                                Inst = self.PatternTree.GetItemPyData(item2)[0]
+                                Type = Inst['Type'][0]
+                                if 'T' not in Type:
+                                    wave = G2mth.getWave(Inst)
+                            elif name2 == 'Peak List':
                                 peaks = self.PatternTree.GetItemPyData(item2)['peaks']
-                                file.write("%s \n" % (name+' Peak List'))
-                                if len(peaks[0]) == 8:
-                                    file.write('%10s %12s %10s %10s %10s\n'%('pos','int','sig','gam','FWHM'))
-                                else:
-                                    file.write('%10s %12s %10s %10s %10s %10s %10s\n'%('pos','int','alp','bet','sig','gam','FWHM'))                                    
-                                for peak in peaks:
-                                    if len(peak) == 8:  #CW
-                                        FWHM = 2.*G2pwd.getgamFW(peak[6],peak[4])      #to get delta-2-theta in deg. from Gam(peak)
-                                        file.write("%10.5f %12.2f %10.5f %10.5f %10.5f \n" % \
-                                            (peak[0],peak[2],np.sqrt(max(0.0001,peak[4]))/100.,peak[6]/100.,FWHM/100.)) #convert to deg
-                                    else:               #TOF - more cols
-                                        FWHM = 2.*G2pwd.getgamFW(peak[10],peak[8])      #to get delta-TOF from Gam(peak)
-                                        file.write("%10.5f %12.2f %10.3f %10.3f %10.3f %10.3f %10.3f\n" % \
-                                            (peak[0],peak[2],np.sqrt(max(0.0001,peak[4])),peak[6],peak[8],peak[10],FWHM))
                             item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)                            
+                        file.write("#%s \n" % (name+' Peak List'))
+                        if wave:
+                            file.write('#wavelength = %10.6f\n'%(wave))
+                        if 'T' in Type:
+                            file.write('#%10s %12s %10s %10s %10s %10s %10s\n'%('pos','int','alp','bet','sig','gam','FWHM'))                                    
+                        else:
+                            file.write('#%10s %12s %10s %10s %10s\n'%('pos','int','sig','gam','FWHM'))
+                        for peak in peaks:
+                            if 'T' in Type:  #TOF - more cols
+                                FWHM = 2.*G2pwd.getgamFW(peak[10],peak[8])      #to get delta-TOF from Gam(peak)
+                                file.write("%10.5f %12.2f %10.3f %10.3f %10.3f %10.3f %10.3f\n" % \
+                                    (peak[0],peak[2],np.sqrt(max(0.0001,peak[4])),peak[6],peak[8],peak[10],FWHM))
+                            else:               #CW
+                                FWHM = 2.*G2pwd.getgamFW(peak[6],peak[4])      #to get delta-2-theta in deg. from Gam(peak)
+                                file.write("%10.5f %12.2f %10.5f %10.5f %10.5f \n" % \
+                                    (peak[0],peak[2],np.sqrt(max(0.0001,peak[4]))/100.,peak[6]/100.,FWHM/100.)) #convert to deg
                     item, cookie = self.PatternTree.GetNextChild(self.root, cookie)                            
                 file.close()

trunk/GSASIIIO.py

@@ -94 +94 @@
     sind = lambda x: math.sin(x*math.pi/180.)
     asind = lambda x: 180.*math.asin(x)/math.pi
-    Cuka = 1.54052
+    wave = 1.54052
     File = open(fileName,'Ur')
     Comments = []
@@ -112 +112 @@
     if Comments:
        print 'Comments on file:'
-       for Comment in Comments: print Comment
+       for Comment in Comments: 
+            print Comment
+            if 'wavelength' in Comment:
+                wave = float(Comment.split('=')[1])
     Peaks = []
     if peaks[0][0] > peaks[-1][0]:          # d-spacings - assume CuKa
         for peak in peaks:
             dsp = peak[0]
-            sth = Cuka/(2.0*dsp)
+            sth = wave/(2.0*dsp)
             if sth < 1.0:
                 tth = 2.0*asind(sth)
@@ -126 +129 @@
         for peak in peaks:
             tth = peak[0]
-            dsp = Cuka/(2.0*sind(tth/2.0))
+            dsp = wave/(2.0*sind(tth/2.0))
             Peaks.append([tth,peak[1],True,False,0,0,0,dsp,0.0])
-    return Comments,Peaks
+    limits = [1000.,0.]
+    for peak in Peaks:
+        limits[0] = min(limits[0],peak[0])
+        limits[1] = max(limits[1],peak[0])
+    limits[0] = max(1.,(int(limits[0]-1.)/5)*5.)
+    limits[1] = min(170.,(int(limits[1]+1.)/5)*5.)
+    return Comments,Peaks,limits,wave
 
 def CheckImageFile(G2frame,imagefile):

trunk/GSASIIindex.py

@@ -939 +939 @@
                                 cycle = 10
                 finally:
-                    dlg.Destroy()
+                    pass
+                dlg.Destroy()
             print '%s%s%s%s'%('finished cell search for ',bravaisNames[ibrav], \
                 ', elapsed time = ',G2lat.sec2HMS(time.time()-begin))

trunk/GSASIIplot.py

@@ -1044 +1044 @@
     plottype = plotType
     if not G2frame.PatternId:
+        return
+    if 'PKS' in plottype:
+        PlotPowderLines(G2frame)
         return
 #patch
@@ -2517 +2520 @@
         Plot.axvline(peak[0],color='b')
     for hkl in G2frame.HKL:
-        Plot.axvline(hkl[-1],color='r',dashes=(5,5))
+        Plot.axvline(hkl[-2],color='r',dashes=(5,5))
     xmin = peaks[0][0]
     xmax = peaks[-1][0]
@@ -2546 +2549 @@
     Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
         G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
-    if 'C' in Parms['Type'][0]:
+    if 'PKS' in Parms['Type'][0]:
+        return
+    elif 'T' in Parms['Type'][0]:
+        difC = Parms['difC'][0]
+    else:
         lam = G2mth.getWave(Parms)
-    else:
-        difC = Parms['difC'][0]
     try:  # PATCH: deal with older peak lists, before changed to dict to implement TOF
         peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']

trunk/GSASIIpwdGUI.py

@@ -2230 +2230 @@
     IndexId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Index Peak List')
     Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0]
-    Limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits'))
-
+    limitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
+    Limits = G2frame.PatternTree.GetItemPyData(limitId)
     def RefreshIndexPeaksGrid(event):
         r,c =  event.GetRow(),event.GetCol()
@@ -2300 +2300 @@
                 Unit.append({})
             controls,bravais,cellist,dmin,ssopt = Unit
-            if 'C' in Inst['Type'][0]:
+            if 'T' in Inst['Type'][0]:   #TOF - use other limit!
+                dmin = G2lat.Pos2dsp(Inst,Limits[1][0])
+            else:
                 dmin = G2lat.Pos2dsp(Inst,Limits[1][1])
-            else:   #TOF - use other limit!
-                dmin = G2lat.Pos2dsp(Inst,Limits[1][0])
             G2frame.HKL = []
             if ssopt.get('Use',False):
@@ -2685 +2685 @@
         ibrav = bravaisSymb.index(controls[5])
         SGData = G2spc.SpcGroup(controls[13])[1]
-        if 'C' in Inst['Type'][0]:
+        if 'C' in Inst['Type'][0] or 'PKS' in Inst['Type'][0]:
             if ssopt.get('Use',False):
                 vecFlags = [True if x in ssopt['ssSymb'] else False for x in ['a','b','g']]