more fixes to calibrate from peak fit. Now does TOF as well as CW 'A' & 'C'

Author: vondreele

GSASII/GSASIIplot.py

@@ -2392,7 +2392,7 @@ def OnMotion(event):
             found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
             if len(found):
                 pos = found[0][1]
-                if 'C' in Inst['Type'][0]:
+                if Inst['Type'][0][2] in ['A','B','C']:
                     Page.SetToolTipString('position=%.4f'%(pos))
                 else:
                     Page.SetToolTipString('position=%.2f'%(pos))
@@ -2413,7 +2413,7 @@ def OnMotion(event):
     G2frame.G2plotNB.status.DestroyChildren() #get rid of special stuff on status bar
     Plot.set_title(Title,fontsize=14)
     Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
-    if 'C' in Inst['Type'][0]:
+    if Inst['Type'][0][2] in ['A','B','C']:
         Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
     else:
         Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
@@ -2425,7 +2425,7 @@ def OnMotion(event):
             W = 0.
         Q = 2.*np.pi/X
         Yc = G2lat.Dsp2pos(Inst,X)
-        if 'C' in Inst['Type'][0]:
+        if Inst['Type'][0][2] in ['A','B','C']:
             Y = Y-Yc
             E = Sigs[ixy]
             bin = W/2.

GSASII/GSASIIpwd.py

@@ -2227,11 +2227,16 @@ def DoCalibInst(IndexPeaks,Inst,Sample):
 
     def SetInstParms():
         dataType = Inst['Type'][0]
-        insNames = ['Lam',]
-        insVals = [G2mth.getWave(Inst),]
-        insVary = []
-        if Inst.get('Lam',[1.0,1.0,False])[2]:
-            insVary.append('Lam')
+        if 'T' in dataType:
+            insNames = []
+            insVals = []
+            insVary = []
+        else:
+            insNames = ['Lam',]
+            insVals = [G2mth.getWave(Inst),]
+            insVary = []
+            if Inst.get('Lam',[1.0,1.0,False])[2]:
+                insVary.append('Lam')
         for parm in Inst:
             if parm == 'Lam':
                 continue
@@ -2264,16 +2269,17 @@ def SetInstParms():
     def GetInstParms(parmDict,varyList):
         for name in Inst:
             Inst[name][1] = parmDict[name]
-        for name in Sample:
-            if name in ['DisplaceX','DisplaceY','Shift']: # for CW only
-                try:
-                    Sample[name][0] = parmDict[name]
-                except:
-                    pass
+        if Inst['Type'][0][2] in ['A','B','C']:        
+            for name in Sample:
+                if name in ['DisplaceX','DisplaceY','Shift']: # for CW only
+                    try:
+                        Sample[name][0] = parmDict[name]
+                    except:
+                        pass
 
     def InstPrint(sigDict):
         print ('Instrument/Sample Parameters:')
-        if 'C' in Inst['Type'][0] or 'B' in Inst['Type'][0]:
+        if Inst['Type'][0][2] in ['A','B','C']:
             ptfmt = "%12.6f"
         else:
             ptfmt = "%12.3f"
@@ -2288,17 +2294,18 @@ def InstPrint(sigDict):
                     sigstr += ptfmt % (sigDict[parm])
                 else:
                     sigstr += 12*' '
-        parmList = ['Shift',]
-        if 'Debye' in Sample['Type']:
-            parmList = ['DisplaceX','DisplaceY']
-        for parm in Sample:
-            if parm in parmList:
-                ptlbls += "%s" % (parm.center(12))
-                ptstr += ptfmt % (Sample[parm][0])
-                if parm in sigDict:
-                    sigstr += ptfmt % (sigDict[parm])
-                else:
-                    sigstr += 12*' '
+        if Inst['Type'][0][2] in ['A','B','C']:
+            parmList = ['Shift',]
+            if 'Debye' in Sample['Type']:
+                parmList = ['DisplaceX','DisplaceY']
+            for parm in Sample:
+                if parm in parmList:
+                    ptlbls += "%s" % (parm.center(12))
+                    ptstr += ptfmt % (Sample[parm][0])
+                    if parm in sigDict:
+                        sigstr += ptfmt % (sigDict[parm])
+                    else:
+                        sigstr += 12*' '
         print (ptlbls)
         print (ptstr)
         print (sigstr)
@@ -2312,9 +2319,6 @@ def errPeakPos(values,peakDsp,peakPos,peakWt,dataType,parmDict,varyList):
                 shft = -0.5*const*(parmDict['DisplaceX']*npcosd(calcPos)+parmDict['DisplaceY']*npsind(calcPos))+parmDict['Zero']
             else:
                 shft = -2.0*const*(parmDict['Shift']*npcosd(calcPos/2.0)+parmDict['Zero'])
-            # DThX = npasind(10**-3*parmDict['DisplaceX']*npcosd(calcPos)/parmDict['radius'])
-            # DThY = -npasind(10**-3*parmDict['DisplaceY']*npsind(calcPos)/parmDict['radius'])
-            # shft = DThX+DThY+parmDict['Zero']
             return np.sqrt(peakWt)*(calcPos+shft-peakPos)
         else:
             return np.sqrt(peakWt)*(calcPos-peakPos)

GSASII/GSASIIpwdGUI.py

@@ -2562,9 +2562,6 @@ def OnCalibrate(event):
         fitPeaks = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Peak List'))
         IndexPeaks = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Index Peak List'))
         Sample = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
-        # if 'Debye' not in Sample['Type']:
-        #     G2frame.ErrorDialog('Cannot calibrate','Only apropriate for Debye-Scherrer geometry')
-        #     return
         if not len(IndexPeaks[0]):
             G2frame.ErrorDialog('Cannot calibrate','Index Peak List empty')
             return
@@ -2582,8 +2579,7 @@ def OnCalibrate(event):
             UpdateInstrumentGrid(G2frame,data)
             const = 0.0
             if data['Type'][0][2] in ['A','B','C']:
-                const = 18.e-2/(np.pi*Sample['Gonio. radius'])
-                # const = 10**-3/Sample['Gonio. radius']
+                const = 0.18/(np.pi*Sample['Gonio. radius'])
             XY = []
             Sigs = []
             for ip,peak in enumerate(IndexPeaks[0]):
@@ -2592,9 +2588,9 @@ def OnCalibrate(event):
                     binwid = cw[np.searchsorted(xye[0],peak[0])]
                     if const:
                         if 'Debye' in Sample['Type']:
-                            shft = -const*(Sample['DisplaceX'][0]*npcosd(peak[0])+Sample['DisplaceY'][0]*npsind(peak[0]))
+                            shft -= 0.5*const*(Sample['DisplaceX'][0]*npcosd(peak[0])+Sample['DisplaceY'][0]*npsind(peak[0]))
                         else:
-                            shft = -2.0*const*Sample['Shift'][0]*npcosd(peak[0]/2.0)
+                            shft -= 2.0*const*Sample['Shift'][0]*npcosd(peak[0]/2.0)
                     XY.append([peak[-1],peak[0]-shft,binwid])
                     Sigs.append(IndexPeaks[1][ip])
             if len(XY):