Changeset 1367

Timestamp:

May 29, 2014 9:52:18 AM (8 years ago)

Author:

vondreele

Message:

add Dsp2pos & Pos2dsp for conversions to G2lattice
remove wave from DoIndexPeaks? - wasn't needed
use Pos2dsp & Dsp2pos in various places in G2pwdGUI
set sort order for TOF peaks - makes indexing work!

Location:

trunk

Files:

• GSASIIindex.py (modified) (2 diffs)
• GSASIIlattice.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (13 diffs)

trunk/GSASIIindex.py

@@ -525 +525 @@
     return A
 
-def DoIndexPeaks(peaks,wave,controls,bravais):
+def DoIndexPeaks(peaks,controls,bravais):
     'needs a doc string'
     
@@ -543 +543 @@
     ncMax = Nobs*ncno
     print "%s %8.3f %8.3f" % ('lattice parameter range = ',amin,amax)
-    print "%s %8.5f %s %.4f %s %d %s %d" % ('Wavelength =',wave,'Zero =',zero,'Nc/No max =',ncno,' Max Nc =',ncno*Nobs)
+    print "%s %.4f %s %d %s %d" % ('Zero =',zero,'Nc/No max =',ncno,' Max Nc =',ncno*Nobs)
     cells = []
     for ibrav in range(14):

trunk/GSASIIlattice.py

@@ -413 +413 @@
 #for these: H = [h,k,l]; A is as used in calc_rDsq; G - inv metric tensor, g - metric tensor; 
 #           cell - a,b,c,alp,bet,gam in A & deg
+   
+def Pos2dsp(Inst,pos):
+    ''' convert powder pattern position (2-theta or TOF, musec) to d-spacing
+    ignores secondary effects (e.g. difA in TOF)
+    '''
+    if 'C' in Inst['Type'][0]:
+        wave = G2mth.getWave(Inst)
+        dsp = wave/(2.0*sind((pos-Inst['Zero'][1])/2.0))
+    else:   #'T'OF - ignore difA
+        dsp = (pos-Inst['Zero'][1])/difC
+    return dsp
+    
+def Dsp2pos(Inst,dsp):
+    ''' convert d-spacing to powder pattern position (2-theta or TOF, musec)
+    ignores secondary effects (e.g. difA in TOF) - maybe later?
+    '''
+    if 'C' in Inst['Type'][0]:
+        wave = G2mth.getWave(Inst)
+        pos = 2.0*asind(wave/(2.*dsp))+Inst['Zero'][1]             
+    else:   #'T'OF - ignore difA
+        pos = Inst['difC'][1]*dsp+Inst['Zero'][1]
+    return pos             
    
 def calc_rDsq(H,A):

trunk/GSASIIpwdGUI.py

@@ -311 +311 @@
         poss = x[indx]
         refs = zip(poss,mags)
-        refs = G2mth.sortArray(refs,0,reverse=True)
+        if 'C' in Inst['Type'][0]:    
+            refs = G2mth.sortArray(refs,0,reverse=True)     #small 2-Thetas first
+        else:   #'T'OF
+            refs = G2mth.sortArray(refs,0,reverse=False)    #big TOFs first
         for i,ref1 in enumerate(refs):
             for ref2 in refs[i+1:]:
                 if abs(ref2[0]-ref1[0]) < 0.1*G2pwd.getFWHM(ref1[0],inst):
-                    del(refs[i])    
-        refs = G2mth.sortArray(refs,1,reverse=True)
+                    del(refs[i])
+        if 'C' in Inst['Type'][0]:    
+            refs = G2mth.sortArray(refs,1,reverse=True)
+        else:   #'T'OF
+            refs = G2mth.sortArray(refs,1,reverse=False)
         for pos,mag in refs:
             data.append(G2mth.setPeakparms(inst,inst2,pos,mag))
@@ -527 +533 @@
     D = dict(zip(T,data))
     T.sort()
+    if 'T' in Inst['Type'][0]:  #want big TOF's first
+        T.reverse()
     X = []
     for key in T: X.append(D[key])
@@ -1706 +1714 @@
     IndexId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Index Peak List')
     Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0]
-    wave = G2mth.getWave(Inst)
-    
     def RefreshIndexPeaksGrid(event):
         r,c =  event.GetRow(),event.GetCol()
@@ -1724 +1730 @@
         peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List'))
         for peak in peaks:
-            dsp = wave/(2.0*sind((peak[0]-Inst['Zero'][1])/2.0))
+            dsp = G2lat.Pos2dsp(Inst,peak[0])
             data.append([peak[0],peak[2],True,False,0,0,0,dsp,0.0])
         G2frame.PatternTree.SetItemPyData(IndexId,data)
@@ -1772 +1778 @@
                     G2indx.IndexPeaks(data,G2frame.HKL)
                     for hkl in G2frame.HKL:
-                        hkl.append(2.0*asind(wave/(2.*hkl[3]))+Inst['Zero'][1])             
+                        hkl.append(G2mth.Dsp2pos(Inst,hkl[3]))
     rowLabels = []
     for i in range(len(data)): rowLabels.append(str(i+1))
@@ -1810 +1816 @@
         'P 4/m m m','F m m m','I m m m','C m m m','P m m m','C 2/m','P 2/m','P -1']
     Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0]
-    wave = G2mth.getWave(Inst)
+    if 'C' in Inst['Type'][0]:
+        wave = G2mth.getWave(Inst)
+    else:
+        difC = Inst['difC'][1]
     
     def SetLattice(controls):
@@ -1923 +1932 @@
         spc = controls[13]
         SGData = G2spc.SpcGroup(spc)[1]
-        dmin = wave/(2.0*sind(limits[1]/2.0))
+        if 'C' in Inst['Type'][0]:
+            dmin = G2lat.Pos2dsp(Inst,limits[1])
+        else:
+            dmin = G2lat.Pos2dsp(Inst,limits[0])
         G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A)
         for hkl in G2frame.HKL:
-            hkl.append(2.0*asind(wave/(2.*hkl[3]))+controls[1]+Inst['Zero'][1])             
+            hkl.append(G2lat.Dsp2pos(Inst,hkl[3])++controls[1])
         if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId):
             G2plt.PlotPowderLines(G2frame)
@@ -1991 +2003 @@
         G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A)
         G2indx.IndexPeaks(peaks,G2frame.HKL)
-        Lhkl,M20,X20,Aref,Zero = G2indx.refinePeaksZ(peaks,wave,ibrav,A,controls[1],controls[0])            
+        Lhkl,M20,X20,Aref,Zero = G2indx.refinePeaksZ(peaks,wave,ibrav,A,controls[1],controls[0])  #TOF?          
         controls[1] = Zero
         controls[6:12] = G2lat.A2cell(Aref)
@@ -2007 +2019 @@
         cellPrint(ibrav,Aref)
         for hkl in G2frame.HKL:
-            hkl.append(2.0*asind(wave/(2.*hkl[3]))+controls[1]+Inst['Zero'][1])             
+            hkl.append(G2lat.Dsp2pos(Inst,hkl[3])+controls[1])
         if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId):
             G2plt.PlotPowderLines(G2frame)
@@ -2033 +2045 @@
         G2frame.dataFrame.CopyCell.Enable(False)
         G2frame.dataFrame.RefineCell.Enable(False)
-        OK,dmin,newcells = G2indx.DoIndexPeaks(peaks,wave,controls,bravais)
+        OK,dmin,newcells = G2indx.DoIndexPeaks(peaks,controls,bravais)
         cells = keepcells+newcells
         cells = G2indx.sortM20(cells)
@@ -2044 +2056 @@
                 G2frame.HKL = G2lat.GenHBravais(dmin,bestCell[2],G2lat.cell2A(bestCell[3:9]))
                 for hkl in G2frame.HKL:
-                    hkl.append(2.0*asind(wave/(2.*hkl[3]))+controls[1]+Inst['Zero'][1])             
+                    hkl.append(G2lat.Dsp2pos(Inst,hkl[3])+controls[1])
                 if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId):
                     G2plt.PlotPowderLines(G2frame)
@@ -2070 +2082 @@
                 G2frame.HKL = G2lat.GenHBravais(dmin,ibrav,A)
                 for hkl in G2frame.HKL:
-                    hkl.append(2.0*asind(wave/(2.*hkl[3]))+controls[1]+Inst['Zero'][1])             
+                    hkl.append(G2lat.Dsp2pos(Inst,hkl[3])+controls[1])
                 if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId):
                     G2plt.PlotPowderLines(G2frame)
@@ -2268 +2280 @@
                 G2frame.HKL = G2lat.GenHBravais(dmin,cell[2],A)
                 for hkl in G2frame.HKL:
-                    hkl.append(2.0*asind(wave/(2.*hkl[3]))+controls[1]+Inst['Zero'][1])             
+                    hkl.append(G2lat.Dsp2pos(Inst,hkl[3])+controls[1])
             table.append(row)
         UnitCellsTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)