Changeset 1459

Timestamp:

Aug 8, 2014 2:59:09 PM (7 years ago)

Author:

vondreele

Message:

add instrument parameters (flight path & detector 2-theta) needed for TOF
rework reflection list for TOF
change default diff curve & reflection marker offsets
change weighting to instrument constants calibration to be 1/esd2 from peak fit positions - works a lot better
1st shot at TOF Rietveld refinement with derivatives - need to be checked for correctness (some are wrong)

Location:

trunk

Files:

• GSASII.py (modified) (3 diffs)
• GSASIIIO.py (modified) (3 diffs)
• GSASIIplot.py (modified) (3 diffs)
• GSASIIpwd.py (modified) (7 diffs)
• GSASIIpwdGUI.py (modified) (15 diffs)
• GSASIIstrIO.py (modified) (9 diffs)
• GSASIIstrMath.py (modified) (38 diffs)

trunk/GSASII.py

@@ -979 +979 @@
                 return [G2IO.makeInstDict(names,data,codes),{}]
             elif 'T' in DataType:
-                names = ['Type','2-theta','difC','difA','difB','Zero','alpha','beta-0','beta-1',
-                    'beta-q','sig-0','sig-1','sig-q','X','Y','Azimuth']
-                codes = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
+                names = ['Type','fltPath','2-theta','difC','difA', 'difB','Zero','alpha','beta-0','beta-1',
+                    'beta-q','sig-0','sig-1','sig-q','X', 'Y','Azimuth',]
+                codes = [0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,]
                 azm = 0.
                 if 'INS  1DETAZM' in Iparm:
                     azm = float(Iparm['INS  1DETAZM'])
+                s = Iparm['INS   FPATH1'].split()
+                fltPath0 = G2IO.sfloat(s[0])
                 s = Iparm['INS  1BNKPAR'].split()
+                fltPath1 = G2IO.sfloat(s[0])
+                data.extend([fltPath0+fltPath1,])               #Flight path source-sample-detector
                 data.extend([G2IO.sfloat(s[1]),])               #2-theta for bank
                 s = Iparm['INS  1 ICONS'].split()
@@ -1889 +1893 @@
         self.Offset = [0.0,0.0]
         self.delOffset = .02
-        self.refOffset = -100.0
+        self.refOffset = -1.0
         self.refDelt = .01
         self.Weight = False
@@ -2791 +2795 @@
                             if name2 == 'Peak List':
                                 peaks = self.PatternTree.GetItemPyData(item2)['peaks']
-                                file.write("%s \n" % (name+' Peak List'))                
+                                file.write("%s \n" % (name+' Peak List'))
+                                if len(peaks[0]) == 8:
+                                    file.write('%10s %12s %10s %10s\n'%('pos','int','sig','gam'))
+                                else:
+                                    file.write('%10s %12s %10s %10s %10s %10s\n'%('pos','int','alp','bet','sig','gam'))                                    
                                 for peak in peaks:
-                                    file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
-                                        (peak[0],peak[2],peak[4],peak[6]))
+                                    if len(peak) == 8:  #CW
+                                        file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
+                                            (peak[0],peak[2],peak[4],peak[6]))
+                                    else:               #TOF - more cols
+                                        file.write("%10.5f %12.2f %10.3f %10.3f %10.3f %10.3f\n" % \
+                                            (peak[0],peak[2],peak[4],peak[6],peak[8],peak[10]))
                             item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)                            
                     item, cookie = self.PatternTree.GetNextChild(self.root, cookie)                            

trunk/GSASIIIO.py

@@ -1694 +1694 @@
     defaultIparm_lbl.append('10m TOF backscattering bank')
     defaultIparms.append({
+        'INS   FPATH1':'      9.00',
         'INS   HTYPE ':'PNT',
         'INS  1 ICONS':'   5000.00      0.00      0.00',
@@ -1703 +1704 @@
     defaultIparm_lbl.append('10m TOF 90deg bank')
     defaultIparms.append({
+        'INS   FPATH1':'      9.00',
         'INS   HTYPE ':'PNT',
         'INS  1 ICONS':'   3500.00      0.00      0.00',
@@ -1712 +1714 @@
     defaultIparm_lbl.append('63m POWGEN 90deg bank')
     defaultIparms.append({
+        'INS   FPATH1':'     60.00',
         'INS   HTYPE ':'PNT',
         'INS  1 ICONS':'  22585.80      0.00      0.00',
-        'INS  1BNKPAR':'    1.0000    90.000',       
+        'INS  1BNKPAR':'     3.169    90.000',       
         'INS  1PRCF1 ':'    1    8   0.01000',
         'INS  1PRCF11':'   0.000000E+00   1.000000E+00   3.000000E-02   4.000000E-03',

trunk/GSASIIplot.py

@@ -874 +874 @@
                 if G2frame.SqrtPlot:
                     G2frame.delOffset = .002
-                    G2frame.refOffset = -10.0
+                    G2frame.refOffset = -1.0
                     G2frame.refDelt = .001
                 else:
                     G2frame.delOffset = .02
-                    G2frame.refOffset = -100.0
+                    G2frame.refOffset = -1.0
                     G2frame.refDelt = .01
             newPlot = True
@@ -1886 +1886 @@
     else:
         Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
-    colors=['b','g','r','c','m','k']
     for ixy,xy in enumerate(XY):
         X,Y = xy
@@ -1899 +1898 @@
             Plot.errorbar(X,Y,ecolor='k',yerr=E)
         Plot.plot(X,Y,'kx',picker=3)
+        Plot.axhline(0.,color='r',linestyle='--')
     if not newPlot:
         Page.toolbar.push_current()

trunk/GSASIIpwd.py

@@ -561 +561 @@
             bakInt = si.interp1d(bakPos,bakVals,'linear')
             yb = bakInt(xdata)
-    if 'difC' in parmDict:
+    if pfx+'difC' in parmDict:
         ff = 1.
     else:        
@@ -602 +602 @@
     return yb
     
-def getBackgroundDerv(pfx,parmDict,bakType,xdata):
+def getBackgroundDerv(hfx,parmDict,bakType,xdata):
     'needs a doc string'
     nBak = 0
     while True:
-        key = pfx+'Back:'+str(nBak)
+        key = hfx+'Back:'+str(nBak)
         if key in parmDict:
             nBak += 1
@@ -612 +612 @@
             break
     dydb = np.zeros(shape=(nBak,len(xdata)))
-    dyddb = np.zeros(shape=(3*parmDict[pfx+'nDebye'],len(xdata)))
-    dydpk = np.zeros(shape=(4*parmDict[pfx+'nPeaks'],len(xdata)))
+    dyddb = np.zeros(shape=(3*parmDict[hfx+'nDebye'],len(xdata)))
+    dydpk = np.zeros(shape=(4*parmDict[hfx+'nPeaks'],len(xdata)))
     cw = np.diff(xdata)
     cw = np.append(cw,cw[-1])
@@ -650 +650 @@
                         np.where(xdata<bakPos[i+1],(bakPos[i+1]-xdata)/(bakPos[i+1]-bakPos[i]),0.),
                         np.where(xdata>bakPos[i-1],(xdata-bakPos[i-1])/(bakPos[i]-bakPos[i-1]),0.))
-    if 'difC' in parmDict:
+    if hfx+'difC' in parmDict:
         ff = 1.
     else:
         try:
-            wave = parmDict[pfx+'Lam']
+            wave = parmDict[hfx+'Lam']
         except KeyError:
-            wave = parmDict[pfx+'Lam1']
+            wave = parmDict[hfx+'Lam1']
         q = 4.0*np.pi*npsind(xdata/2.0)/wave
         SQ = (q/(4*np.pi))**2
@@ -664 +664 @@
     while True:
         try:
-            dbA = parmDict[pfx+'DebyeA:'+str(iD)]
-            dbR = parmDict[pfx+'DebyeR:'+str(iD)]
-            dbU = parmDict[pfx+'DebyeU:'+str(iD)]
+            if hfx+'difC' in parmDict:
+                q = 2*np.pi*parmDict[hfx+'difC']/xdata
+            dbA = parmDict[hfx+'DebyeA:'+str(iD)]
+            dbR = parmDict[hfx+'DebyeR:'+str(iD)]
+            dbU = parmDict[hfx+'DebyeU:'+str(iD)]
             sqr = np.sin(q*dbR)/(q*dbR)
             cqr = np.cos(q*dbR)
@@ -679 +681 @@
     while True:
         try:
-            pkP = parmDict[pfx+'BkPkpos;'+str(iD)]
-            pkI = parmDict[pfx+'BkPkint;'+str(iD)]
-            pkS = parmDict[pfx+'BkPksig;'+str(iD)]
-            pkG = parmDict[pfx+'BkPkgam;'+str(iD)]
+            pkP = parmDict[hfx+'BkPkpos;'+str(iD)]
+            pkI = parmDict[hfx+'BkPkint;'+str(iD)]
+            pkS = parmDict[hfx+'BkPksig;'+str(iD)]
+            pkG = parmDict[hfx+'BkPkgam;'+str(iD)]
             shl = 0.002
             Wd,fmin,fmax = getWidthsCW(pkP,pkS,pkG,shl)
@@ -1172 +1174 @@
     peakDsp = []
     peakWt = []
-    for peak in IndexPeaks:
+    for peak,sig in zip(IndexPeaks[0],IndexPeaks[1]):
         if peak[2] and peak[3]:
             peakPos.append(peak[0])
             peakDsp.append(peak[8])
-            peakWt.append(1/peak[1])
+            peakWt.append(1/sig**2)
     peakPos = np.array(peakPos)
     peakDsp = np.array(peakDsp)

trunk/GSASIIpwdGUI.py

@@ -87 +87 @@
         'SlitLen':0.0,                          #Slit length - in Q(A-1)
         }
-def SetupSampleLabels(histName,dataType):
+def SetupSampleLabels(histName,dataType,histType):
     '''Setup a list of labels and number formatting for use in
     labeling sample parameters.
@@ -95 +95 @@
     parms = []
     parms.append(['Scale','Histogram scale factor: ',[10,4]])
-    parms.append(['Gonio. radius','Goniometer radius (mm): ',[10,3]])
+    if 'C' in histType:
+        parms.append(['Gonio. radius','Goniometer radius (mm): ',[10,3]])
     if 'PWDR' in histName:
         if dataType == 'Debye-Scherrer':
@@ -101 +102 @@
                 ['DisplaceY',u'Sample Y displ. || to beam (\xb5m): ',[10,3]],
                 ['Absorption',u'Sample absorption (\xb5\xb7r): ',[10,4]],]
+            if 'T' in histType:
+                parms[-1] = ['Absorption',u'Sample absorption (\xb5\xb7r/l): ',[10,4]]
         elif dataType == 'Bragg-Brentano':
             parms += [['Shift',u'Sample displacement(\xb5m): ',[10,4]],
@@ -927 +930 @@
             if key in ['Type','U','V','W','X','Y','SH/L','I(L2)/I(L1)','alpha',
                 'beta-0','beta-1','beta-q','sig-0','sig-1','sig-q','Polariz.',
-                'Lam','Azimuth','2-theta','difC','difA','difB','Zero','Lam1','Lam2']:
+                'Lam','Azimuth','2-theta','fltPath','difC','difA','difB','Zero','Lam1','Lam2']:
                 good.append(key)
         return good
@@ -964 +967 @@
             G2frame.ErrorDialog('Can not calibrate','Index Peak List not indexed')
             return            
-        G2pwd.DoCalibInst(IndexPeaks[0],data)
+        G2pwd.DoCalibInst(IndexPeaks,data)
         UpdateInstrumentGrid(G2frame,data)
         XY = []
@@ -1255 +1258 @@
             else:                                   #time of flight (neutrons)
                 subSizer = wx.BoxSizer(wx.HORIZONTAL)
+                subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Fligth path: '),0,WACV)
+                txt = '%8.3f'%(insVal['fltPath'])
+                subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,txt.strip()),0,WACV)
+                labelLst.append('flight path')
+                elemKeysLst.append(['fltpath',1])
+                dspLst.append([10,2])
+                refFlgElem.append(None)                   
                 subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,'  2-theta: '),0,WACV)
                 txt = '%7.2f'%(insVal['2-theta'])
@@ -1273 +1283 @@
                     subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,'  alpha, beta: fixed by table'),0,WACV)
                 else:
-                    Items = ['difC','difA','difB','Zero','alpha','beta-0','beta-1','beta-q','sig-0','sig-1','sig-q','X','Y']
+                    Items = ['difC','difA','difB','Zero','alpha','beta-0','beta-1','beta-q','sig-0','sig-1','sig-q','','X','Y']
+                mainSizer.Add((5,5),0)
                 mainSizer.Add(subSizer)
+                mainSizer.Add((5,5),0)
                 for item in Items:
+                    if item == '':
+                        instSizer.Add((5,5),0)
+                        instSizer.Add((5,5),0)
+                        instSizer.Add((5,5),0)
+                        continue
                     nDig = (10,3)
                     fmt = '%10.3f'
@@ -1292 +1309 @@
                     refFlgElem.append([item,2])
                     instSizer.Add(RefineBox(item),0,WACV)
-#                    if not ifHisto and item in ['difC','difA','difB','Zero',]:
-#                        refFlgElem.append(None)
-#                        instSizer.Add((5,5),0)
-#                    else:
-#                        refFlgElem.append([item,2])
-#                        instSizer.Add(RefineBox(item),0,WACV)
         elif 'S' in insVal['Type']:                       #single crystal data
             if 'C' in insVal['Type']:               #constant wavelength
@@ -1527 +1538 @@
         # Assemble a list of item labels
         TextTable = {key:label for key,label,dig in
-                     SetupSampleLabels(hst,data.get('Type'))
+                     SetupSampleLabels(hst,data.get('Type'),Inst['Type'][0])
                      }
         # get flexible labels
@@ -1648 +1659 @@
     #reload(G2gd)
     ######################################################################
+    Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(
+            G2frame,G2frame.PatternId, 'Instrument Parameters'))[0]
     histName = G2frame.PatternTree.GetItemText(G2frame.PatternId)
     if G2frame.dataDisplay:
@@ -1698 +1711 @@
 #patch end
     labelLst,elemKeysLst,dspLst,refFlgElem = [],[],[],[]
-    parms = SetupSampleLabels(histName,data.get('Type'))
+    parms = SetupSampleLabels(histName,data.get('Type'),Inst['Type'][0])
     mainSizer = wx.BoxSizer(wx.VERTICAL)
     topSizer = wx.BoxSizer(wx.HORIZONTAL)
@@ -1724 +1737 @@
         nameSizer.Add(wx.StaticText(G2frame.dataDisplay,wx.ID_ANY,' Diffractometer type: '),
                     0,WACV)
-        choices = ['Debye-Scherrer','Bragg-Brentano',]
+        if 'T' in Inst['Type'][0]:
+            choices = ['Debye-Scherrer',]
+        else:
+            choices = ['Debye-Scherrer','Bragg-Brentano',]
         histoType = wx.ComboBox(G2frame.dataDisplay,wx.ID_ANY,value=data['Type'],choices=choices,
             style=wx.CB_READONLY|wx.CB_DROPDOWN)
@@ -2123 +2139 @@
         ibrav = bravaisSymb.index(controls[5])
         SGData = G2spc.SpcGroup(controls[13])[1]
-        dmin = G2indx.getDmin(peaks)-0.005
+        dmin = G2indx.getDmin(peaks[0])-0.005
         G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A)
         G2indx.IndexPeaks(peaks[0],G2frame.HKL)
@@ -2475 +2491 @@
     if G2frame.dataDisplay:
         G2frame.dataFrame.Clear()
+    Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0]
     rowLabels = []
     if HKLF:
@@ -2494 +2511 @@
         except TypeError:
             refList = np.array([refl[:11] for refl in data[G2frame.RefList]])
-            I100 = refList.T[8]*np.array([refl[13] for refl in data[G2frame.RefList]])
+            I100 = refList.T[8]*np.array([refl[11] for refl in data[G2frame.RefList]])
         Imax = np.max(I100)
         if Imax:
             I100 *= 100.0/Imax
-        refs = np.vstack((refList.T[:11],I100)).T
+        if 'C' in Inst['Type'][0]:
+            refs = np.vstack((refList.T[:11],I100)).T
+        elif 'T' in Inst['Type'][0]:
+            refs = np.vstack((refList.T[:15],I100)).T
+            
     for i in range(len(refs)): rowLabels.append(str(i))
+    Types = 4*[wg.GRID_VALUE_LONG,]+4*[wg.GRID_VALUE_FLOAT+':10,4',]+ \
+        2*[wg.GRID_VALUE_FLOAT+':10,2',]+[wg.GRID_VALUE_FLOAT+':10,3',]+ \
+        [wg.GRID_VALUE_FLOAT+':10,3',]
     if HKLF:
         colLabels = ['H','K','L','mul','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','Ext',]
     else:
-        colLabels = ['H','K','L','mul','d','pos','sig','gam','Fosq','Fcsq','phase','I100',]
-    Types = 4*[wg.GRID_VALUE_LONG,]+4*[wg.GRID_VALUE_FLOAT+':10,4',]+ \
-        2*[wg.GRID_VALUE_FLOAT+':10,2',]+[wg.GRID_VALUE_FLOAT+':10,3',]+ \
-        [wg.GRID_VALUE_FLOAT+':10,3',]
+        if 'C' in Inst['Type'][0]:
+            colLabels = ['H','K','L','mul','d','pos','sig','gam','Fosq','Fcsq','phase','Icorr','I100',]
+            Types += [wg.GRID_VALUE_FLOAT+':10,3',]
+        elif 'T' in Inst['Type'][0]:
+            colLabels = ['H','K','L','mul','d','pos','sig','gam','Fosq','Fcsq','phase','Icorr','alp','bet','wave','I100',]
+            Types += 4*[wg.GRID_VALUE_FLOAT+':10,3',]
+            
     G2frame.PeakTable = G2gd.Table(refs,rowLabels=rowLabels,colLabels=colLabels,types=Types)
     G2frame.dataFrame.SetLabel('Reflection List for '+phaseName)

trunk/GSASIIstrIO.py

@@ -239 +239 @@
             hId = Histogram['hId']
             hfx = ':%d:'%(hId)
-            keV = controlDict[hfx+'keV']
-            for El in FFtables:
-                Orbs = G2el.GetXsectionCoeff(El.split('+')[0].split('-')[0])
-                FP,FPP,Mu = G2el.FPcalc(Orbs, keV)
-                FFtables[El][hfx+'FP'] = FP
-                FFtables[El][hfx+'FPP'] = FPP                
+            if 'X' in controlDict[hfx+'histType']:
+                keV = controlDict[hfx+'keV']
+                for El in FFtables:
+                    Orbs = G2el.GetXsectionCoeff(El.split('+')[0].split('-')[0])
+                    FP,FPP,Mu = G2el.FPcalc(Orbs, keV)
+                    FFtables[El][hfx+'FP'] = FP
+                    FFtables[El][hfx+'FPP'] = FPP                
             
 def GetPhaseNames(GPXfile):
@@ -1718 +1719 @@
                 limits = Histogram['Limits'][1]
                 inst = Histogram['Instrument Parameters'][0]
-                Zero = inst['Zero'][1]
+                Zero = inst['Zero'][0]
                 if 'C' in inst['Type'][1]:
                     try:
@@ -1725 +1726 @@
                         wave = inst['Lam1'][1]
                     dmin = wave/(2.0*sind(limits[1]/2.0))
+                elif 'T' in inst['Type'][0]:
+                    dmin = limits[0]/inst['difC'][1]
                 pfx = str(pId)+':'+str(hId)+':'
                 for item in ['Scale','Extinction']:
@@ -1810 +1813 @@
                             pos = 2.0*asind(wave/(2.0*d))+Zero
                             if limits[0] < pos < limits[1]:
-                                refList.append([h,k,l,mul,d,pos,0.0,0.0,0.0,0.0,0.0,0.0])
+                                refList.append([h,k,l,mul,d, pos,0.0,0.0,0.0,0.0, 0.0,0.0])
                                 Uniq.append(uniq)
                                 Phi.append(phi)
-                        else:
-                            raise ValueError 
+                        elif 'T' in inst['Type'][0]:
+                            pos = inst['difC'][1]*d+inst['difA'][1]*d**2+inst['difB'][1]*d**3+Zero
+                            if limits[0] < pos < limits[1]:
+                                wave = inst['difC'][1]*d/(252.816*inst['fltPath'][0])
+                                refList.append([h,k,l,mul,d, pos,0.0,0.0,0.0,0.0, 0.0,0.0,0.0,0.0,wave])
+                                Uniq.append(uniq)
+                                Phi.append(phi)
                     Histogram['Reflection Lists'][phase] = {'RefList':np.array(refList),'FF':{}}
             elif 'HKLF' in histogram:
@@ -2218 +2226 @@
             if len(Inst[item]) > 2 and Inst[item][2]:
                 insVary.append(insName)
-#        instDict[pfx+'X'] = max(instDict[pfx+'X'],0.001)
-#        instDict[pfx+'Y'] = max(instDict[pfx+'Y'],0.001)
-        instDict[pfx+'SH/L'] = max(instDict[pfx+'SH/L'],0.0005)
+        if 'C' in dataType:
+            instDict[pfx+'SH/L'] = max(instDict[pfx+'SH/L'],0.0005)
         return dataType,instDict,insVary
         
@@ -2281 +2288 @@
     def PrintInstParms(Inst):
         print >>pFile,'\n Instrument Parameters:'
-        ptlbls = ' name  :'
-        ptstr =  ' value :'
-        varstr = ' refine:'
         insKeys = Inst.keys()
         insKeys.sort()
-        for item in insKeys:
-            if item not in ['Type','Source']:
-                ptlbls += '%12s' % (item)
-                ptstr += '%12.6f' % (Inst[item][1])
-                if item in ['Lam1','Lam2','Azimuth']:
-                    varstr += 12*' '
-                else:
-                    varstr += '%12s' % (str(bool(Inst[item][2])))
-        print >>pFile,ptlbls
-        print >>pFile,ptstr
-        print >>pFile,varstr
+        iBeg = 0
+        Ok = True
+        while Ok:
+            ptlbls = ' name  :'
+            ptstr =  ' value :'
+            varstr = ' refine:'
+            iFin = min(iBeg+9,len(insKeys))
+            for item in insKeys[iBeg:iFin]:
+                if item not in ['Type','Source']:
+                    ptlbls += '%12s' % (item)
+                    ptstr += '%12.6f' % (Inst[item][1])
+                    if item in ['Lam1','Lam2','Azimuth','fltPath','2-theta',]:
+                        varstr += 12*' '
+                    else:
+                        varstr += '%12s' % (str(bool(Inst[item][2])))
+            print >>pFile,ptlbls
+            print >>pFile,ptstr
+            print >>pFile,varstr
+            iBeg = iFin
+            if iBeg == len(insKeys):
+                Ok = False
+            else:
+                print >>pFile,'\n'
         
     def PrintSampleParms(Sample):
@@ -2347 +2363 @@
             Type,instDict,insVary = GetInstParms(hId,Inst)
             controlDict[pfx+'histType'] = Type
-            if pfx+'Lam1' in instDict:
-                controlDict[pfx+'keV'] = 12.397639/instDict[pfx+'Lam1']
-            else:
-                controlDict[pfx+'keV'] = 12.397639/instDict[pfx+'Lam']            
+            if 'XC' in Type:
+                if pfx+'Lam1' in instDict:
+                    controlDict[pfx+'keV'] = 12.397639/instDict[pfx+'Lam1']
+                else:
+                    controlDict[pfx+'keV'] = 12.397639/instDict[pfx+'Lam']            
             histDict.update(instDict)
             histVary += insVary
@@ -2383 +2400 @@
             Inst = Histogram['Instrument Parameters'][0]
             controlDict[pfx+'histType'] = Inst['Type'][0]
-            histDict[pfx+'Lam'] = Inst['Lam'][1]
-            controlDict[pfx+'keV'] = 12.397639/histDict[pfx+'Lam']                    
+            if 'X' in Inst['Type'][0]:
+                histDict[pfx+'Lam'] = Inst['Lam'][1]
+                controlDict[pfx+'keV'] = 12.397639/histDict[pfx+'Lam']                    
     return histVary,histDict,controlDict
     
@@ -2498 +2516 @@
         
     def PrintInstParmsSig(Inst,instSig):
-        ptlbls = ' names :'
-        ptstr =  ' value :'
-        sigstr = ' sig   :'
         refine = False
         insKeys = instSig.keys()
         insKeys.sort()
-        for name in insKeys:
-            if name not in  ['Type','Lam1','Lam2','Azimuth','Source']:
-                ptlbls += '%12s' % (name)
-                ptstr += '%12.6f' % (Inst[name][1])
-                if instSig[name]:
-                    refine = True
-                    sigstr += '%12.6f' % (instSig[name])
-                else:
-                    sigstr += 12*' '
-        if refine:
-            print >>pFile,'\n Instrument Parameters:'
-            print >>pFile,ptlbls
-            print >>pFile,ptstr
-            print >>pFile,sigstr
+        iBeg = 0
+        Ok = True
+        while Ok:
+            ptlbls = ' names :'
+            ptstr =  ' value :'
+            sigstr = ' sig   :'
+            iFin = min(iBeg+9,len(insKeys))
+            for name in insKeys[iBeg:iFin]:
+                if name not in  ['Type','Lam1','Lam2','Azimuth','Source','fltPath']:
+                    ptlbls += '%12s' % (name)
+                    ptstr += '%12.6f' % (Inst[name][1])
+                    if instSig[name]:
+                        refine = True
+                        sigstr += '%12.6f' % (instSig[name])
+                    else:
+                        sigstr += 12*' '
+            if refine:
+                print >>pFile,'\n Instrument Parameters:'
+                print >>pFile,ptlbls
+                print >>pFile,ptstr
+                print >>pFile,sigstr
+            iBeg = iFin
+            if iBeg == len(insKeys):
+                Ok = False
         
     def PrintSampleParmsSig(Sample,sampleSig):

trunk/GSASIIstrMath.py

@@ -573 +573 @@
     for iref,refl in enumerate(refDict['RefList']):
         if 'NT' in calcControls[hfx+'histType']:
-            FP,FPP = G2el.BlenResCW(Tdata,BLtables,refl[12])
+            FP,FPP = G2el.BlenResCW(Tdata,BLtables,refl[14])
         fbs = np.array([0,0])
         H = refl[:3]
@@ -665 +665 @@
         SQfactor = 4.0*SQ*twopisq
         if 'T' in calcControls[hfx+'histType']:
-            FP,FPP = G2el.BlenResTOF(Tdata,BLtables,refl.T[12])
+            if 'P' in calcControls[hfx+'histType']:
+                FP,FPP = G2el.BlenResTOF(Tdata,BLtables,refl.T[14])
+            else:
+                FP,FPP = G2el.BlenResTOF(Tdata,BLtables,refl.T[12])
             FP = np.repeat(FP.T,len(SGT),axis=0)
             FPP = np.repeat(FPP.T,len(SGT),axis=0)
@@ -710 +713 @@
     mSize = len(Mdata)
     FF = np.zeros(len(Tdata))
-    if 'N' in calcControls[hfx+'histType']:
+    if 'NC' in calcControls[hfx+'histType']:
         FP,FPP = G2el.BlenResCW(Tdata,BLtables,parmDict[hfx+'Lam'])
-    else:
+    elif 'X' in calcControls[hfx+'histType']:
         FP = np.array([FFtables[El][hfx+'FP'] for El in Tdata])
         FPP = np.array([FFtables[El][hfx+'FPP'] for El in Tdata])
@@ -724 +727 @@
     dFdbab = np.zeros((nRef,2))
     for iref,refl in enumerate(refDict['RefList']):
+        if 'T' in calcControls[hfx+'histType']:
+            FP,FPP = G2el.BlenResCW(Tdata,BLtables,refl.T[12])
         H = np.array(refl[:3])
         SQ = 1./(2.*refl[4])**2             # or (sin(theta)/lambda)**2
@@ -731 +736 @@
         Tindx = np.array([refDict['FF']['El'].index(El) for El in Tdata])
         FF = refDict['FF']['FF'][iref].T[Tindx]
-#        FF = [refDict['FF'][iref][El] for El in Tdata]          
         Uniq = np.inner(H,SGMT)
         Phi = np.inner(H,SGT)
@@ -911 +915 @@
     'Spherical harmonics texture'
     IFCoup = 'Bragg' in calcControls[hfx+'instType']
+    if 'T' in calcControls[hfx+'histType']:
+        tth = parmDict[hfx+'2-theta']
+    else:
+        tth = refl[5]
     odfCor = 1.0
     H = refl[:3]
@@ -917 +925 @@
     Gangls = [parmDict[hfx+'Omega'],parmDict[hfx+'Chi'],parmDict[hfx+'Phi'],parmDict[hfx+'Azimuth']]
     phi,beta = G2lat.CrsAng(H,cell,SGData)
-    psi,gam,x,x = G2lat.SamAng(refl[5]/2.,Gangls,Sangls,IFCoup) #ignore 2 sets of angle derivs.
+    psi,gam,x,x = G2lat.SamAng(tth/2.,Gangls,Sangls,IFCoup) #ignore 2 sets of angle derivs.
     SHnames = G2lat.GenSHCoeff(SGData['SGLaue'],parmDict[pfx+'SHmodel'],parmDict[pfx+'SHorder'])
     for item in SHnames:
@@ -929 +937 @@
 def SHTXcalDerv(refl,g,pfx,hfx,SGData,calcControls,parmDict):
     'Spherical harmonics texture derivatives'
+    if 'T' in calcControls[hfx+'histType']:
+        tth = parmDict[hfx+'2-theta']
+    else:
+        tth = refl[5]
     FORPI = 4.0*np.pi
     IFCoup = 'Bragg' in calcControls[hfx+'instType']
@@ -939 +951 @@
     Gangls = [parmDict[hfx+'Omega'],parmDict[hfx+'Chi'],parmDict[hfx+'Phi'],parmDict[hfx+'Azimuth']]
     phi,beta = G2lat.CrsAng(H,cell,SGData)
-    psi,gam,dPSdA,dGMdA = G2lat.SamAng(refl[5]/2.,Gangls,Sangls,IFCoup)
+    psi,gam,dPSdA,dGMdA = G2lat.SamAng(tth/2.,Gangls,Sangls,IFCoup)
     SHnames = G2lat.GenSHCoeff(SGData['SGLaue'],parmDict[pfx+'SHmodel'],parmDict[pfx+'SHorder'])
     for item in SHnames:
@@ -954 +966 @@
 def SHPOcal(refl,g,phfx,hfx,SGData,calcControls,parmDict):
     'spherical harmonics preferred orientation (cylindrical symmetry only)'
+    if 'T' in calcControls[hfx+'histType']:
+        tth = parmDict[hfx+'2-theta']
+    else:
+        tth = refl[5]
     odfCor = 1.0
     H = refl[:3]
@@ -965 +981 @@
         IFCoup = False
     phi,beta = G2lat.CrsAng(H,cell,SGData)
-    psi,gam,x,x = G2lat.SamAng(refl[5]/2.,Gangls,Sangl,IFCoup) #ignore 2 sets of angle derivs.
+    psi,gam,x,x = G2lat.SamAng(tth/2.,Gangls,Sangl,IFCoup) #ignore 2 sets of angle derivs.
     SHnames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',calcControls[phfx+'SHord'],False)
     for item in SHnames:
@@ -975 +991 @@
 def SHPOcalDerv(refl,g,phfx,hfx,SGData,calcControls,parmDict):
     'spherical harmonics preferred orientation derivatives (cylindrical symmetry only)'
+    if 'T' in calcControls[hfx+'histType']:
+        tth = parmDict[hfx+'2-theta']
+    else:
+        tth = refl[5]
     FORPI = 12.5663706143592
     odfCor = 1.0
@@ -988 +1008 @@
         IFCoup = False
     phi,beta = G2lat.CrsAng(H,cell,SGData)
-    psi,gam,x,x = G2lat.SamAng(refl[5]/2.,Gangls,Sangl,IFCoup) #ignore 2 sets of angle derivs.
+    psi,gam,x,x = G2lat.SamAng(tth/2.,Gangls,Sangl,IFCoup) #ignore 2 sets of angle derivs.
     SHnames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',calcControls[phfx+'SHord'],False)
     for item in SHnames:
@@ -1039 +1059 @@
     'Needs a doc string'
     if 'Debye' in calcControls[hfx+'instType']:
-        return G2pwd.Absorb('Cylinder',parmDict[hfx+'Absorption'],refl[5],0,0)
+        if 'T' in calcControls[hfx+'histType']:
+            return G2pwd.Absorb('Cylinder',parmDict[hfx+'Absorption']*refl[14],parmDict[hfx+'2-theta'],0,0)
+        else:
+            return G2pwd.Absorb('Cylinder',parmDict[hfx+'Absorption'],refl[5],0,0)
     else:
         return G2pwd.SurfaceRough(parmDict[hfx+'SurfRoughA'],parmDict[hfx+'SurfRoughB'],refl[5])
@@ -1046 +1069 @@
     'Needs a doc string'
     if 'Debye' in calcControls[hfx+'instType']:
-        return G2pwd.AbsorbDerv('Cylinder',parmDict[hfx+'Absorption'],refl[5],0,0)
+        if 'T' in calcControls[hfx+'histType']:
+            return G2pwd.AbsorbDerv('Cylinder',parmDict[hfx+'Absorption']*refl[14],parmDict[hfx+'2-theta'],0,0)
+        else:
+            return G2pwd.AbsorbDerv('Cylinder',parmDict[hfx+'Absorption'],refl[5],0,0)
     else:
         return G2pwd.SurfaceRoughDerv(parmDict[hfx+'SurfRoughA'],parmDict[hfx+'SurfRoughB'],refl[5])
@@ -1059 +1085 @@
         Icorr *= SHTXcal(refl,g,pfx,hfx,SGData,calcControls,parmDict)
     Icorr *= GetAbsorb(refl,hfx,calcControls,parmDict)
-    refl[11] = Icorr        
+    return Icorr
     
 def GetIntensityDerv(refl,uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict):
@@ -1084 +1110 @@
     return dIdsh,dIdsp,dIdPola,dIdPO,dFdODF,dFdSA,dFdAb
         
-def GetSampleSigGam(refl,wave,G,GB,phfx,calcControls,parmDict):
+def GetSampleSigGam(refl,wave,G,GB,hfx,phfx,calcControls,parmDict):
     'Needs a doc string'
-    costh = cosd(refl[5]/2.)
-    #crystallite size
-    if calcControls[phfx+'SizeType'] == 'isotropic':
-        Sgam = 1.8*wave/(np.pi*parmDict[phfx+'Size;i']*costh)
-    elif calcControls[phfx+'SizeType'] == 'uniaxial':
-        H = np.array(refl[:3])
-        P = np.array(calcControls[phfx+'SizeAxis'])
-        cosP,sinP = G2lat.CosSinAngle(H,P,G)
-        Sgam = (1.8*wave/np.pi)/(parmDict[phfx+'Size;i']*parmDict[phfx+'Size;a']*costh)
-        Sgam *= np.sqrt((sinP*parmDict[phfx+'Size;a'])**2+(cosP*parmDict[phfx+'Size;i'])**2)
-    else:           #ellipsoidal crystallites
-        Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
-        H = np.array(refl[:3])
-        lenR = G2pwd.ellipseSize(H,Sij,GB)
-        Sgam = 1.8*wave/(np.pi*costh*lenR)
-    #microstrain                
-    if calcControls[phfx+'MustrainType'] == 'isotropic':
-        Mgam = 0.018*parmDict[phfx+'Mustrain;i']*tand(refl[5]/2.)/np.pi
-    elif calcControls[phfx+'MustrainType'] == 'uniaxial':
-        H = np.array(refl[:3])
-        P = np.array(calcControls[phfx+'MustrainAxis'])
-        cosP,sinP = G2lat.CosSinAngle(H,P,G)
-        Si = parmDict[phfx+'Mustrain;i']
-        Sa = parmDict[phfx+'Mustrain;a']
-        Mgam = 0.018*Si*Sa*tand(refl[5]/2.)/(np.pi*np.sqrt((Si*cosP)**2+(Sa*sinP)**2))
-    else:       #generalized - P.W. Stephens model
-        pwrs = calcControls[phfx+'MuPwrs']
-        sum = 0
-        for i,pwr in enumerate(pwrs):
-            sum += parmDict[phfx+'Mustrain:'+str(i)]*refl[0]**pwr[0]*refl[1]**pwr[1]*refl[2]**pwr[2]
-        Mgam = 0.018*refl[4]**2*tand(refl[5]/2.)*sum
+    if 'C' in calcControls[hfx+'histType']:
+        costh = cosd(refl[5]/2.)
+        #crystallite size
+        if calcControls[phfx+'SizeType'] == 'isotropic':
+            Sgam = 1.8*wave/(np.pi*parmDict[phfx+'Size;i']*costh)
+        elif calcControls[phfx+'SizeType'] == 'uniaxial':
+            H = np.array(refl[:3])
+            P = np.array(calcControls[phfx+'SizeAxis'])
+            cosP,sinP = G2lat.CosSinAngle(H,P,G)
+            Sgam = (1.8*wave/np.pi)/(parmDict[phfx+'Size;i']*parmDict[phfx+'Size;a']*costh)
+            Sgam *= np.sqrt((sinP*parmDict[phfx+'Size;a'])**2+(cosP*parmDict[phfx+'Size;i'])**2)
+        else:           #ellipsoidal crystallites
+            Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
+            H = np.array(refl[:3])
+            lenR = G2pwd.ellipseSize(H,Sij,GB)
+            Sgam = 1.8*wave/(np.pi*costh*lenR)
+        #microstrain                
+        if calcControls[phfx+'MustrainType'] == 'isotropic':
+            Mgam = 0.018*parmDict[phfx+'Mustrain;i']*tand(refl[5]/2.)/np.pi
+        elif calcControls[phfx+'MustrainType'] == 'uniaxial':
+            H = np.array(refl[:3])
+            P = np.array(calcControls[phfx+'MustrainAxis'])
+            cosP,sinP = G2lat.CosSinAngle(H,P,G)
+            Si = parmDict[phfx+'Mustrain;i']
+            Sa = parmDict[phfx+'Mustrain;a']
+            Mgam = 0.018*Si*Sa*tand(refl[5]/2.)/(np.pi*np.sqrt((Si*cosP)**2+(Sa*sinP)**2))
+        else:       #generalized - P.W. Stephens model
+            pwrs = calcControls[phfx+'MuPwrs']
+            sum = 0
+            for i,pwr in enumerate(pwrs):
+                sum += parmDict[phfx+'Mustrain:'+str(i)]*refl[0]**pwr[0]*refl[1]**pwr[1]*refl[2]**pwr[2]
+            Mgam = 0.018*refl[4]**2*tand(refl[5]/2.)*sum
+    elif 'T' in calcControls[hfx+'histType']:
+        #crystallite size
+        if calcControls[phfx+'SizeType'] == 'isotropic':
+            Sgam = 1.e-4*parmDict[hfx+'difC']*parmDict[phfx+'Size;i']
+        elif calcControls[phfx+'SizeType'] == 'uniaxial':
+            H = np.array(refl[:3])
+            P = np.array(calcControls[phfx+'SizeAxis'])
+            cosP,sinP = G2lat.CosSinAngle(H,P,G)
+            Sgam = 1.e-4*parmDict[hfx+'difC']*(parmDict[phfx+'Size;i']*parmDict[phfx+'Size;a'])
+            Sgam *= np.sqrt((sinP*parmDict[phfx+'Size;a'])**2+(cosP*parmDict[phfx+'Size;i'])**2)
+        else:           #ellipsoidal crystallites
+            Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
+            H = np.array(refl[:3])
+            lenR = G2pwd.ellipseSize(H,Sij,GB)
+            Sgam = 1.e-4*parmDict[hfx+'difC']*(refl[4]**2*lenR)
+        #microstrain                
+        if calcControls[phfx+'MustrainType'] == 'isotropic':
+            Mgam = 1.e-6*parmDict[hfx+'difC']*parmDict[phfx+'Mustrain;i']
+        elif calcControls[phfx+'MustrainType'] == 'uniaxial':
+            H = np.array(refl[:3])
+            P = np.array(calcControls[phfx+'MustrainAxis'])
+            cosP,sinP = G2lat.CosSinAngle(H,P,G)
+            Si = parmDict[phfx+'Mustrain;i']
+            Sa = parmDict[phfx+'Mustrain;a']
+            Mgam = 1.e-6*parmDict[hfx+'difC']*Si*Sa/np.sqrt((Si*cosP)**2+(Sa*sinP)**2)
+        else:       #generalized - P.W. Stephens model
+            pwrs = calcControls[phfx+'MuPwrs']
+            sum = 0
+            for i,pwr in enumerate(pwrs):
+                sum += parmDict[phfx+'Mustrain:'+str(i)]*refl[0]**pwr[0]*refl[1]**pwr[1]*refl[2]**pwr[2]
+            Mgam = 1.e-6*parmDict[hfx+'difC']*refl[4]**2*sum
+            
     gam = Sgam*parmDict[phfx+'Size;mx']+Mgam*parmDict[phfx+'Mustrain;mx']
     sig = (Sgam*(1.-parmDict[phfx+'Size;mx']))**2+(Mgam*(1.-parmDict[phfx+'Mustrain;mx']))**2
@@ -1122 +1181 @@
     return sig,gam
         
-def GetSampleSigGamDerv(refl,wave,G,GB,phfx,calcControls,parmDict):
+def GetSampleSigGamDerv(refl,wave,G,GB,hfx,phfx,calcControls,parmDict):
     'Needs a doc string'
     gamDict = {}
     sigDict = {}
-    costh = cosd(refl[5]/2.)
-    tanth = tand(refl[5]/2.)
-    #crystallite size derivatives
-    if calcControls[phfx+'SizeType'] == 'isotropic':
-        Sgam = 1.8*wave/(np.pi*parmDict[phfx+'Size;i']*costh)
-        gamDict[phfx+'Size;i'] = -1.8*wave*parmDict[phfx+'Size;mx']/(np.pi*costh)
-        sigDict[phfx+'Size;i'] = -3.6*Sgam*wave*(1.-parmDict[phfx+'Size;mx'])**2/(np.pi*costh*ateln2)
-    elif calcControls[phfx+'SizeType'] == 'uniaxial':
-        H = np.array(refl[:3])
-        P = np.array(calcControls[phfx+'SizeAxis'])
-        cosP,sinP = G2lat.CosSinAngle(H,P,G)
-        Si = parmDict[phfx+'Size;i']
-        Sa = parmDict[phfx+'Size;a']
-        gami = (1.8*wave/np.pi)/(Si*Sa)
-        sqtrm = np.sqrt((sinP*Sa)**2+(cosP*Si)**2)
-        Sgam = gami*sqtrm
-        gam = Sgam/costh
-        dsi = (gami*Si*cosP**2/(sqtrm*costh)-gam/Si)
-        dsa = (gami*Sa*sinP**2/(sqtrm*costh)-gam/Sa)
-        gamDict[phfx+'Size;i'] = dsi*parmDict[phfx+'Size;mx']
-        gamDict[phfx+'Size;a'] = dsa*parmDict[phfx+'Size;mx']
-        sigDict[phfx+'Size;i'] = 2.*dsi*Sgam*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
-        sigDict[phfx+'Size;a'] = 2.*dsa*Sgam*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
-    else:           #ellipsoidal crystallites
-        const = 1.8*wave/(np.pi*costh)
-        Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
-        H = np.array(refl[:3])
-        lenR,dRdS = G2pwd.ellipseSizeDerv(H,Sij,GB)
-        Sgam = 1.8*wave/(np.pi*costh*lenR)
-        for i,item in enumerate([phfx+'Size:%d'%(j) for j in range(6)]):
-            gamDict[item] = -(const/lenR**2)*dRdS[i]*parmDict[phfx+'Size;mx']
-            sigDict[item] = -2.*Sgam*(const/lenR**2)*dRdS[i]*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
-    gamDict[phfx+'Size;mx'] = Sgam
-    sigDict[phfx+'Size;mx'] = -2.*Sgam**2*(1.-parmDict[phfx+'Size;mx'])/ateln2
-            
-    #microstrain derivatives                
-    if calcControls[phfx+'MustrainType'] == 'isotropic':
-        Mgam = 0.018*parmDict[phfx+'Mustrain;i']*tand(refl[5]/2.)/np.pi
-        gamDict[phfx+'Mustrain;i'] =  0.018*tanth*parmDict[phfx+'Mustrain;mx']/np.pi
-        sigDict[phfx+'Mustrain;i'] =  0.036*Mgam*tanth*(1.-parmDict[phfx+'Mustrain;mx'])**2/(np.pi*ateln2)        
-    elif calcControls[phfx+'MustrainType'] == 'uniaxial':
-        H = np.array(refl[:3])
-        P = np.array(calcControls[phfx+'MustrainAxis'])
-        cosP,sinP = G2lat.CosSinAngle(H,P,G)
-        Si = parmDict[phfx+'Mustrain;i']
-        Sa = parmDict[phfx+'Mustrain;a']
-        gami = 0.018*Si*Sa*tanth/np.pi
-        sqtrm = np.sqrt((Si*cosP)**2+(Sa*sinP)**2)
-        Mgam = gami/sqtrm
-        dsi = -gami*Si*cosP**2/sqtrm**3
-        dsa = -gami*Sa*sinP**2/sqtrm**3
-        gamDict[phfx+'Mustrain;i'] = (Mgam/Si+dsi)*parmDict[phfx+'Mustrain;mx']
-        gamDict[phfx+'Mustrain;a'] = (Mgam/Sa+dsa)*parmDict[phfx+'Mustrain;mx']
-        sigDict[phfx+'Mustrain;i'] = 2*(Mgam/Si+dsi)*Mgam*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2
-        sigDict[phfx+'Mustrain;a'] = 2*(Mgam/Sa+dsa)*Mgam*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2       
-    else:       #generalized - P.W. Stephens model
-        pwrs = calcControls[phfx+'MuPwrs']
-        const = 0.018*refl[4]**2*tanth
-        sum = 0
-        for i,pwr in enumerate(pwrs):
-            term = refl[0]**pwr[0]*refl[1]**pwr[1]*refl[2]**pwr[2]
-            sum += parmDict[phfx+'Mustrain:'+str(i)]*term
-            gamDict[phfx+'Mustrain:'+str(i)] = const*term*parmDict[phfx+'Mustrain;mx']
-            sigDict[phfx+'Mustrain:'+str(i)] = \
-                2.*const*term*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2
-        Mgam = 0.018*refl[4]**2*tand(refl[5]/2.)*sum
-        for i in range(len(pwrs)):
-            sigDict[phfx+'Mustrain:'+str(i)] *= Mgam
-    gamDict[phfx+'Mustrain;mx'] = Mgam
-    sigDict[phfx+'Mustrain;mx'] = -2.*Mgam**2*(1.-parmDict[phfx+'Mustrain;mx'])/ateln2
+    if 'C' in calcControls[hfx+'histType']:
+        costh = cosd(refl[5]/2.)
+        tanth = tand(refl[5]/2.)
+        #crystallite size derivatives
+        if calcControls[phfx+'SizeType'] == 'isotropic':
+            Sgam = 1.8*wave/(np.pi*parmDict[phfx+'Size;i']*costh)
+            gamDict[phfx+'Size;i'] = -1.8*wave*parmDict[phfx+'Size;mx']/(np.pi*costh)
+            sigDict[phfx+'Size;i'] = -3.6*Sgam*wave*(1.-parmDict[phfx+'Size;mx'])**2/(np.pi*costh*ateln2)
+        elif calcControls[phfx+'SizeType'] == 'uniaxial':
+            H = np.array(refl[:3])
+            P = np.array(calcControls[phfx+'SizeAxis'])
+            cosP,sinP = G2lat.CosSinAngle(H,P,G)
+            Si = parmDict[phfx+'Size;i']
+            Sa = parmDict[phfx+'Size;a']
+            gami = (1.8*wave/np.pi)/(Si*Sa)
+            sqtrm = np.sqrt((sinP*Sa)**2+(cosP*Si)**2)
+            Sgam = gami*sqtrm
+            gam = Sgam/costh
+            dsi = (gami*Si*cosP**2/(sqtrm*costh)-gam/Si)
+            dsa = (gami*Sa*sinP**2/(sqtrm*costh)-gam/Sa)
+            gamDict[phfx+'Size;i'] = dsi*parmDict[phfx+'Size;mx']
+            gamDict[phfx+'Size;a'] = dsa*parmDict[phfx+'Size;mx']
+            sigDict[phfx+'Size;i'] = 2.*dsi*Sgam*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
+            sigDict[phfx+'Size;a'] = 2.*dsa*Sgam*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
+        else:           #ellipsoidal crystallites
+            const = 1.8*wave/(np.pi*costh)
+            Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
+            H = np.array(refl[:3])
+            lenR,dRdS = G2pwd.ellipseSizeDerv(H,Sij,GB)
+            Sgam = const/lenR
+            for i,item in enumerate([phfx+'Size:%d'%(j) for j in range(6)]):
+                gamDict[item] = -(const/lenR**2)*dRdS[i]*parmDict[phfx+'Size;mx']
+                sigDict[item] = -2.*Sgam*(const/lenR**2)*dRdS[i]*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
+        gamDict[phfx+'Size;mx'] = Sgam
+        sigDict[phfx+'Size;mx'] = -2.*Sgam**2*(1.-parmDict[phfx+'Size;mx'])/ateln2
+                
+        #microstrain derivatives                
+        if calcControls[phfx+'MustrainType'] == 'isotropic':
+            Mgam = 0.018*parmDict[phfx+'Mustrain;i']*tand(refl[5]/2.)/np.pi
+            gamDict[phfx+'Mustrain;i'] =  0.018*tanth*parmDict[phfx+'Mustrain;mx']/np.pi
+            sigDict[phfx+'Mustrain;i'] =  0.036*Mgam*tanth*(1.-parmDict[phfx+'Mustrain;mx'])**2/(np.pi*ateln2)        
+        elif calcControls[phfx+'MustrainType'] == 'uniaxial':
+            H = np.array(refl[:3])
+            P = np.array(calcControls[phfx+'MustrainAxis'])
+            cosP,sinP = G2lat.CosSinAngle(H,P,G)
+            Si = parmDict[phfx+'Mustrain;i']
+            Sa = parmDict[phfx+'Mustrain;a']
+            gami = 0.018*Si*Sa*tanth/np.pi
+            sqtrm = np.sqrt((Si*cosP)**2+(Sa*sinP)**2)
+            Mgam = gami/sqtrm
+            dsi = -gami*Si*cosP**2/sqtrm**3
+            dsa = -gami*Sa*sinP**2/sqtrm**3
+            gamDict[phfx+'Mustrain;i'] = (Mgam/Si+dsi)*parmDict[phfx+'Mustrain;mx']
+            gamDict[phfx+'Mustrain;a'] = (Mgam/Sa+dsa)*parmDict[phfx+'Mustrain;mx']
+            sigDict[phfx+'Mustrain;i'] = 2*(Mgam/Si+dsi)*Mgam*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2
+            sigDict[phfx+'Mustrain;a'] = 2*(Mgam/Sa+dsa)*Mgam*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2       
+        else:       #generalized - P.W. Stephens model
+            pwrs = calcControls[phfx+'MuPwrs']
+            const = 0.018*refl[4]**2*tanth
+            sum = 0
+            for i,pwr in enumerate(pwrs):
+                term = refl[0]**pwr[0]*refl[1]**pwr[1]*refl[2]**pwr[2]
+                sum += parmDict[phfx+'Mustrain:'+str(i)]*term
+                gamDict[phfx+'Mustrain:'+str(i)] = const*term*parmDict[phfx+'Mustrain;mx']
+                sigDict[phfx+'Mustrain:'+str(i)] = \
+                    2.*const*term*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2
+            Mgam = 0.018*refl[4]**2*tand(refl[5]/2.)*sum
+            for i in range(len(pwrs)):
+                sigDict[phfx+'Mustrain:'+str(i)] *= Mgam
+        gamDict[phfx+'Mustrain;mx'] = Mgam
+        sigDict[phfx+'Mustrain;mx'] = -2.*Mgam**2*(1.-parmDict[phfx+'Mustrain;mx'])/ateln2
+    else:   #'T'OF
+        if calcControls[phfx+'SizeType'] == 'isotropic':
+            Sgam = 1.e-4*parmDict[hfx+'difC']*parmDict[phfx+'Size;i']
+            gamDict[phfx+'Size;i'] = 1.e-4*parmDict[hfx+'difC']*parmDict[phfx+'Size;mx']
+            sigDict[phfx+'Size;i'] = 1.e-4*parmDict[hfx+'difC']*Sgam*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
+        elif calcControls[phfx+'SizeType'] == 'uniaxial':
+            const = 1.e-4*parmDict[hfx+'difC']
+            H = np.array(refl[:3])
+            P = np.array(calcControls[phfx+'SizeAxis'])
+            cosP,sinP = G2lat.CosSinAngle(H,P,G)
+            Si = parmDict[phfx+'Size;i']
+            Sa = parmDict[phfx+'Size;a']
+            gami = const*(Si*Sa)
+            sqtrm = np.sqrt((sinP*Sa)**2+(cosP*Si)**2)
+            Sgam = gami*sqtrm
+            dsi = gami*Si*cosP**2/sqtrm-gam/Si
+            dsa = gami*Sa*sinP**2/sqtrm-gam/Sa
+            gamDict[phfx+'Size;i'] = const*parmDict[phfx+'Size;mx']*Sa
+            gamDict[phfx+'Size;a'] = const*parmDict[phfx+'Size;mx']*Si
+            sigDict[phfx+'Size;i'] = 2.*dsi*Sgam*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
+            sigDict[phfx+'Size;a'] = 2.*dsa*Sgam*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
+        else:           #ellipsoidal crystallites
+            const = 1.e-4*parmDict[hfx+'difC']
+            Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
+            H = np.array(refl[:3])
+            lenR,dRdS = G2pwd.ellipseSizeDerv(H,Sij,GB)
+            Sgam = const/lenR
+            for i,item in enumerate([phfx+'Size:%d'%(j) for j in range(6)]):
+                gamDict[item] = -(const/lenR**2)*dRdS[i]*parmDict[phfx+'Size;mx']
+                sigDict[item] = -2.*Sgam*(const/lenR**2)*dRdS[i]*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
+        gamDict[phfx+'Size;mx'] = Sgam
+        sigDict[phfx+'Size;mx'] = -2.*Sgam**2*(1.-parmDict[phfx+'Size;mx'])/ateln2
+                
+        #microstrain derivatives                
+        if calcControls[phfx+'MustrainType'] == 'isotropic':
+            Mgam = 1.e-6*parmDict[hfx+'difC']*parmDict[phfx+'Mustrain;i']
+            gamDict[phfx+'Mustrain;i'] =  1.e-6*parmDict[hfx+'difC']*parmDict[phfx+'Mustrain;mx']
+            sigDict[phfx+'Mustrain;i'] =  2.e-6*parmDict[hfx+'difC']*Mgam*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2        
+        elif calcControls[phfx+'MustrainType'] == 'uniaxial':
+            H = np.array(refl[:3])
+            P = np.array(calcControls[phfx+'MustrainAxis'])
+            cosP,sinP = G2lat.CosSinAngle(H,P,G)
+            Si = parmDict[phfx+'Mustrain;i']
+            Sa = parmDict[phfx+'Mustrain;a']
+            gami = 1.e-6*parmDict[hfx+'difC']*Si*Sa
+            sqtrm = np.sqrt((Si*cosP)**2+(Sa*sinP)**2)
+            Mgam = gami/sqtrm
+            dsi = -gami*Si*cosP**2/sqtrm**3
+            dsa = -gami*Sa*sinP**2/sqtrm**3
+            gamDict[phfx+'Mustrain;i'] = (Mgam/Si+dsi)*parmDict[phfx+'Mustrain;mx']
+            gamDict[phfx+'Mustrain;a'] = (Mgam/Sa+dsa)*parmDict[phfx+'Mustrain;mx']
+            sigDict[phfx+'Mustrain;i'] = 2*(Mgam/Si+dsi)*Mgam*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2
+            sigDict[phfx+'Mustrain;a'] = 2*(Mgam/Sa+dsa)*Mgam*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2       
+        else:       #generalized - P.W. Stephens model
+            pwrs = calcControls[phfx+'MuPwrs']
+            const = 1.e-6*parmDict[hfx+'difC']*refl[4]**2
+            sum = 0
+            for i,pwr in enumerate(pwrs):
+                term = refl[0]**pwr[0]*refl[1]**pwr[1]*refl[2]**pwr[2]
+                sum += parmDict[phfx+'Mustrain:'+str(i)]*term
+                gamDict[phfx+'Mustrain:'+str(i)] = const*term*parmDict[phfx+'Mustrain;mx']
+                sigDict[phfx+'Mustrain:'+str(i)] = \
+                    2.*const*term*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2
+            Mgam = const*sum
+            for i in range(len(pwrs)):
+                sigDict[phfx+'Mustrain:'+str(i)] *= Mgam        
+        gamDict[phfx+'Mustrain;mx'] = Mgam
+        sigDict[phfx+'Mustrain;mx'] = -2.*Mgam**2*(1.-parmDict[phfx+'Mustrain;mx'])/ateln2
+        
     return sigDict,gamDict
         
@@ -1205 +1334 @@
 
     refl[4] = d
-    pos = 2.0*asind(wave/(2.0*d))+parmDict[hfx+'Zero']
-    const = 9.e-2/(np.pi*parmDict[hfx+'Gonio. radius'])                  #shifts in microns
-    if 'Bragg' in calcControls[hfx+'instType']:
-        pos -= const*(4.*parmDict[hfx+'Shift']*cosd(pos/2.0)+ \
-            parmDict[hfx+'Transparency']*sind(pos)*100.0)            #trans(=1/mueff) in cm
-    else:               #Debye-Scherrer - simple but maybe not right
-        pos -= const*(parmDict[hfx+'DisplaceX']*cosd(pos)+parmDict[hfx+'DisplaceY']*sind(pos))
+    if 'C' in calcControls[hfx+'histType']:
+        pos = 2.0*asind(wave/(2.0*d))+parmDict[hfx+'Zero']
+        const = 9.e-2/(np.pi*parmDict[hfx+'Gonio. radius'])                  #shifts in microns
+        if 'Bragg' in calcControls[hfx+'instType']:
+            pos -= const*(4.*parmDict[hfx+'Shift']*cosd(pos/2.0)+ \
+                parmDict[hfx+'Transparency']*sind(pos)*100.0)            #trans(=1/mueff) in cm
+        else:               #Debye-Scherrer - simple but maybe not right
+            pos -= const*(parmDict[hfx+'DisplaceX']*cosd(pos)+parmDict[hfx+'DisplaceY']*sind(pos))
+    elif 'T' in calcControls[hfx+'histType']:
+        pos = parmDict[hfx+'difC']*d+parmDict[hfx+'difA']*d**2+parmDict[hfx+'difB']*d**3+parmDict[hfx+'Zero']
+        #do I need sample position effects - maybe?
     return pos
 
@@ -1220 +1353 @@
     dstsq = G2lat.calc_rDsq(np.array([h,k,l]),A)
     dst = np.sqrt(dstsq)
-    pos = refl[5]-parmDict[hfx+'Zero']
-    const = dpr/np.sqrt(1.0-wave**2*dstsq/4.0)
-    dpdw = const*dst
-    dpdA = np.array([h**2,k**2,l**2,h*k,h*l,k*l])
-    dpdA *= const*wave/(2.0*dst)
-    dpdZ = 1.0
-    const = 9.e-2/(np.pi*parmDict[hfx+'Gonio. radius'])                  #shifts in microns
-    if 'Bragg' in calcControls[hfx+'instType']:
-        dpdSh = -4.*const*cosd(pos/2.0)
-        dpdTr = -const*sind(pos)*100.0
-        return dpdA,dpdw,dpdZ,dpdSh,dpdTr,0.,0.
-    else:               #Debye-Scherrer - simple but maybe not right
-        dpdXd = -const*cosd(pos)
-        dpdYd = -const*sind(pos)
-        return dpdA,dpdw,dpdZ,0.,0.,dpdXd,dpdYd
+    dsp = 1./dst
+    if 'C' in calcControls[hfx+'histType']:
+        pos = refl[5]-parmDict[hfx+'Zero']
+        const = dpr/np.sqrt(1.0-wave**2*dstsq/4.0)
+        dpdw = const*dst
+        dpdA = np.array([h**2,k**2,l**2,h*k,h*l,k*l])
+        dpdA *= const*wave/(2.0*dst)
+        dpdZ = 1.0
+        const = 9.e-2/(np.pi*parmDict[hfx+'Gonio. radius'])                  #shifts in microns
+        if 'Bragg' in calcControls[hfx+'instType']:
+            dpdSh = -4.*const*cosd(pos/2.0)
+            dpdTr = -const*sind(pos)*100.0
+            return dpdA,dpdw,dpdZ,dpdSh,dpdTr,0.,0.
+        else:               #Debye-Scherrer - simple but maybe not right
+            dpdXd = -const*cosd(pos)
+            dpdYd = -const*sind(pos)
+            return dpdA,dpdw,dpdZ,0.,0.,dpdXd,dpdYd
+    elif 'T' in calcControls[hfx+'histType']:
+        dpdA = np.array([h**2,k**2,l**2,h*k,h*l,k*l])
+        dpdZ = 1.0
+        dpdDC = dsp
+        dpdDA = dsp**2
+        dpdDB = dsp**3
+        return dpdA,dpdZ,dpdDC,dpdDA,dpdDB
             
 def GetHStrainShift(refl,SGData,phfx,parmDict):
@@ -1307 +1449 @@
             hfx = ':%d:'%(hId)
             Limits = calcControls[hfx+'Limits']
-            shl = max(parmDict[hfx+'SH/L'],0.0005)
-            Ka2 = False
-            kRatio = 0.0
-            if hfx+'Lam1' in parmDict.keys():
-                Ka2 = True
-                lamRatio = 360*(parmDict[hfx+'Lam2']-parmDict[hfx+'Lam1'])/(np.pi*parmDict[hfx+'Lam1'])
-                kRatio = parmDict[hfx+'I(L2)/I(L1)']
+            if 'C' in calcControls[hfx+'histType']:
+                shl = max(parmDict[hfx+'SH/L'],0.0005)
+                Ka2 = False
+                kRatio = 0.0
+                if hfx+'Lam1' in parmDict.keys():
+                    Ka2 = True
+                    lamRatio = 360*(parmDict[hfx+'Lam2']-parmDict[hfx+'Lam1'])/(np.pi*parmDict[hfx+'Lam1'])
+                    kRatio = parmDict[hfx+'I(L2)/I(L1)']
             x,y,w,yc,yb,yd = Histogram['Data']
             xB = np.searchsorted(x,Limits[0])
@@ -1338 +1481 @@
                         iFin = max(xB,min(np.searchsorted(x,refl[5]+fmax),xF))
                         iFin2 = iFin
-                        yp[iBeg:iFin] = refl[11]*refl[9]*G2pwd.getFCJVoigt3(refl[5],refl[6],refl[7],shl,x[iBeg:iFin])    #>90% of time spent here
+                        yp[iBeg:iFin] = refl[11]*refl[9]*G2pwd.getFCJVoigt3(refl[5],refl[6],refl[7],shl,ma.getdata(x[iBeg:iFin]))    #>90% of time spent here
                         if Ka2:
                             pos2 = refl[5]+lamRatio*tand(refl[5]/2.0)       # + 360/pi * Dlam/lam * tan(th)
@@ -1348 +1491 @@
                             elif not iBeg2-iFin2:     #peak above high limit - done
                                 break
-                            yp[iBeg2:iFin2] += refl[11]*refl[9]*kRatio*G2pwd.getFCJVoigt3(pos2,refl[6],refl[7],shl,x[iBeg2:iFin2])        #and here
+                            yp[iBeg2:iFin2] += refl[11]*refl[9]*kRatio*G2pwd.getFCJVoigt3(pos2,refl[6],refl[7],shl,ma.getdata(x[iBeg2:iFin2]))        #and here
                         refl[8] = np.sum(np.where(ratio[iBeg:iFin2]>0.,yp[iBeg:iFin2]*ratio[iBeg:iFin2]/(refl[11]*(1.+kRatio)),0.0))
                     elif 'T' in calcControls[hfx+'histType']:
-                        print 'TOF Undefined at present'
-                        raise Exception    #no TOF yet
+                        yp = np.zeros_like(yb)
+                        Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5],refl[12],refl[13],refl[6],refl[7])
+                        iBeg = max(xB,np.searchsorted(x,refl[5]-fmin))
+                        iFin = max(xB,min(np.searchsorted(x,refl[5]+fmax),xF))
+                        yp[iBeg:iFin] = refl[11]*refl[9]*G2pwd.getEpsVoigt(refl[5],refl[12],refl[13],refl[6],refl[7],ma.getdata(x[iBeg:iFin]))  #>90% of time spent here
+                        refl[8] = np.sum(np.where(ratio[iBeg:iFin]>0.,yp[iBeg:iFin]*ratio[iBeg:iFin]/refl[11],0.0))
                     Fo = np.sqrt(np.abs(refl[8]))
                     Fc = np.sqrt(np.abs(refl[9]))
@@ -1370 +1517 @@
     'Needs a doc string'
     
-    def GetReflSigGam(refl,wave,G,GB,hfx,phfx,calcControls,parmDict):
+    def GetReflSigGamCW(refl,wave,G,GB,phfx,calcControls,parmDict):
         U = parmDict[hfx+'U']
         V = parmDict[hfx+'V']
@@ -1377 +1524 @@
         Y = parmDict[hfx+'Y']
         tanPos = tand(refl[5]/2.0)
-        Ssig,Sgam = GetSampleSigGam(refl,wave,G,GB,phfx,calcControls,parmDict)
+        Ssig,Sgam = GetSampleSigGam(refl,wave,G,GB,hfx,phfx,calcControls,parmDict)
         sig = U*tanPos**2+V*tanPos+W+Ssig     #save peak sigma
         sig = max(0.001,sig)
@@ -1383 +1530 @@
         gam = max(0.001,gam)
         return sig,gam
+                
+    def GetReflSigGamTOF(refl,G,GB,phfx,calcControls,parmDict):
+        sig = parmDict[hfx+'sig-0']+parmDict[hfx+'sig-1']*refl[4]**2+parmDict[hfx+'sig-q']*refl[4]
+        gam = parmDict[hfx+'X']*refl[4]+parmDict[hfx+'Y']*refl[4]**2
+        Ssig,Sgam = GetSampleSigGam(refl,0.0,G,GB,hfx,phfx,calcControls,parmDict)
+        sig += Ssig     #save peak sigma
+        sig = max(0.001,sig)
+        gam += Sgam     #save peak gamma
+        gam = max(0.001,gam)
+        return sig,gam
+        
+    def GetReflAlpBet(refl,hfx,parmDict):
+        alp = parmDict[hfx+'alpha']/refl[4]
+        bet = parmDict[hfx+'beta-0']+parmDict[hfx+'beta-1']/refl[4]**4+parmDict[hfx+'beta-q']/refl[4]
+        return alp,bet
                 
     hId = Histogram['hId']
@@ -1400 +1562 @@
         else:
             wave = parmDict[hfx+'Lam']
-    else:
-        print 'TOF Undefined at present - might be nothing need be done here'
     for phase in Histogram['Reflection Lists']:
         refDict = Histogram['Reflection Lists'][phase]
@@ -1427 +1587 @@
                 Lorenz = 1./(2.*sind(refl[5]/2.)**2*cosd(refl[5]/2.))           #Lorentz correction
                 refl[5] += GetHStrainShift(refl,SGData,phfx,parmDict)               #apply hydrostatic strain shift
-                refl[6:8] = GetReflSigGam(refl,wave,G,GB,hfx,phfx,calcControls,parmDict)    #peak sig & gam
-                GetIntensityCorr(refl,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)    #puts corrections in refl[11]
-                refl[11] *= Vst*Lorenz
+                refl[6:8] = GetReflSigGamCW(refl,wave,G,GB,phfx,calcControls,parmDict)    #peak sig & gam
+                refl[11] = GetIntensityCorr(refl,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)*Vst*Lorenz
+                 
                 if Phase['General'].get('doPawley'):
                     try:
@@ -1456 +1616 @@
                     yc[iBeg:iFin] += refl[11]*refl[9]*kRatio*G2pwd.getFCJVoigt3(pos2,refl[6],refl[7],shl,ma.getdata(x[iBeg:iFin]))        #and here
             elif 'T' in calcControls[hfx+'histType']:
-                print 'TOF Undefined at present'
-                raise Exception    #no TOF yet
+                h,k,l = refl[:3]
+                Uniq = np.inner(refl[:3],SGMT)
+                refl[5] = GetReflPos(refl,0.0,G,hfx,calcControls,parmDict)         #corrected reflection position
+                Lorenz = sind(parmDict[hfx+'2-theta']/2)*refl[4]**4                                                #TOF Lorentz correction
+                refl[5] += GetHStrainShift(refl,SGData,phfx,parmDict)               #apply hydrostatic strain shift
+                refl[6:8] = GetReflSigGamTOF(refl,G,GB,phfx,calcControls,parmDict)    #peak sig & gam
+                refl[12:14] = GetReflAlpBet(refl,hfx,parmDict)
+                refl[11] = GetIntensityCorr(refl,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)*Vst*Lorenz
+                if Phase['General'].get('doPawley'):
+                    try:
+                        pInd =pfx+'PWLref:%d'%(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])
+                        refl[9] = parmDict[pInd]
+                    except KeyError:
+#                        print ' ***Error %d,%d,%d missing from Pawley reflection list ***'%(h,k,l)
+                        continue
+                Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5],refl[12],refl[13],refl[6],refl[7])
+                iBeg = np.searchsorted(x,refl[5]-fmin)
+                iFin = np.searchsorted(x,refl[5]+fmax)
+                if not iBeg+iFin:       #peak below low limit - skip peak
+                    continue
+                elif not iBeg-iFin:     #peak above high limit - done
+                    break
+                yc[iBeg:iFin] += refl[11]*refl[9]*G2pwd.getEpsVoigt(refl[5],refl[12],refl[13],refl[6],refl[7],ma.getdata(x[iBeg:iFin]))
 #        print 'profile calc time: %.3fs'%(time.time()-time0)
     return yc,yb
@@ -1518 +1699 @@
     cw = np.diff(x)
     cw = np.append(cw,cw[-1])
+    Ka2 = False #also for TOF!
     if 'C' in calcControls[hfx+'histType']:    
         shl = max(parmDict[hfx+'SH/L'],0.002)
-        Ka2 = False
         if hfx+'Lam1' in parmDict.keys():
             wave = parmDict[hfx+'Lam1']
@@ -1528 +1709 @@
         else:
             wave = parmDict[hfx+'Lam']
-    else:
-        print 'TOF Undefined at present'
-        raise ValueError
     for phase in Histogram['Reflection Lists']:
         refDict = Histogram['Reflection Lists'][phase]
@@ -1549 +1727 @@
         time0 = time.time()
         for iref,refl in enumerate(refDict['RefList']):
+            h,k,l = refl[:3]
+            Uniq = np.inner(refl[:3],SGMT)
+            dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA,dFdAb = GetIntensityDerv(refl,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)
             if 'C' in calcControls[hfx+'histType']:        #CW powder
-                h,k,l = refl[:3]
-                Uniq = np.inner(refl[:3],SGMT)
-                dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA,dFdAb = GetIntensityDerv(refl,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)
                 Wd,fmin,fmax = G2pwd.getWidthsCW(refl[5],refl[6],refl[7],shl)
-                iBeg = np.searchsorted(x,refl[5]-fmin)
-                iFin = np.searchsorted(x,refl[5]+fmax)
-                if not iBeg+iFin:       #peak below low limit - skip peak
-                    continue
-                elif not iBeg-iFin:     #peak above high limit - done
-                    break
-                pos = refl[5]
+            else: #'T'OF
+                Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5],refl[12],refl[13],refl[6],refl[7])
+            iBeg = np.searchsorted(x,refl[5]-fmin)
+            iFin = np.searchsorted(x,refl[5]+fmax)
+            if not iBeg+iFin:       #peak below low limit - skip peak
+                continue
+            elif not iBeg-iFin:     #peak above high limit - done
+                break
+            pos = refl[5]
+            if 'C' in calcControls[hfx+'histType']:
                 tanth = tand(pos/2.0)
                 costh = cosd(pos/2.0)
@@ -1581 +1762 @@
                         dMdpk2[5] = 100.*cw[iBeg2:iFin2]*refl[11]*dMdipk2[0]
                         dervDict2 = {'int':dMdpk2[0],'pos':dMdpk2[1],'sig':dMdpk2[2],'gam':dMdpk2[3],'shl':dMdpk2[4],'L1/L2':dMdpk2[5]*refl[9]}
-                if Phase['General'].get('doPawley'):
-                    dMdpw = np.zeros(len(x))
-                    try:
-                        pIdx = pfx+'PWLref:'+str(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])
-                        idx = varylist.index(pIdx)
-                        dMdpw[iBeg:iFin] = dervDict['int']/refl[9]
-                        if Ka2:
-                            dMdpw[iBeg2:iFin2] += dervDict2['int']/refl[9]
-                        dMdv[idx] = dMdpw
-                    except: # ValueError:
-                        pass
+            else:   #'T'OF
+                lenBF = iFin-iBeg
+                dMdpk = np.zeros(shape=(6,lenBF))
+                dMdipk = G2pwd.getdEpsVoigt(refl[5],refl[12],refl[13],refl[6],refl[7],ma.getdata(x[iBeg:iFin]))
+                for i in range(5):
+                    dMdpk[i] += 100.*cw[iBeg:iFin]*refl[11]*refl[9]*dMdipk[i]
+                dervDict = {'int':dMdpk[0],'pos':dMdpk[1],'alp':dMdpk[2],'bet':dMdpk[3],'sig':dMdpk[4],'gam':dMdpk[5]}            
+            if Phase['General'].get('doPawley'):
+                dMdpw = np.zeros(len(x))
+                try:
+                    pIdx = pfx+'PWLref:'+str(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])
+                    idx = varylist.index(pIdx)
+                    dMdpw[iBeg:iFin] = dervDict['int']/refl[9]
+                    if Ka2: #not for TOF either
+                        dMdpw[iBeg2:iFin2] += dervDict2['int']/refl[9]
+                    dMdv[idx] = dMdpw
+                except: # ValueError:
+                    pass
+            if 'C' in calcControls[hfx+'histType']:
                 dpdA,dpdw,dpdZ,dpdSh,dpdTr,dpdX,dpdY = GetReflPosDerv(refl,wave,A,hfx,calcControls,parmDict)
                 names = {hfx+'Scale':[dIdsh,'int'],hfx+'Polariz.':[dIdpola,'int'],phfx+'Scale':[dIdsp,'int'],
@@ -1604 +1793 @@
                 else:
                     names.update({hfx+'Absorption':[dFdAb,'int'],})
-                for name in names:
-                    item = names[name]
-                    if name in varylist:
-                        dMdv[varylist.index(name)][iBeg:iFin] += item[0]*dervDict[item[1]]
+            else:   #'T'OF
+                dpdA,dpdZ,dpdDC,dpdDA,dpdDB = GetReflPosDerv(refl,0.0,A,hfx,calcControls,parmDict)
+                names = {hfx+'Scale':[dIdsh,'int'],phfx+'Scale':[dIdsp,'int'],
+                    hfx+'difC':[dpdDC,'pos'],hfx+'difA':[dpdDA,'pos'],hfx+'difB':[dpdDB,'pos'],
+                    hfx+'Zero':[dpdZ,'pos'],hfx+'X':[refl[4],'gam'],hfx+'Y':[refl[4]**2,'gam'],
+                    hfx+'alpha':[1./refl[4],'alp'],hfx+'beta-0':[1.0,'bet'],hfx+'beta-1':[1./refl[4]**4,'bet'],
+                    hfx+'beta-q':[1./refl[4],'bet'],hfx+'sig-0':[1.0,'sig'],hfx+'sig-1':[refl[4]**2,'sig'],
+                    hfx+'sig-q':[refl[4],'sig'],hfx+'Absorption':[dFdAb,'int'],}
+            for name in names:
+                item = names[name]
+                if name in varylist:
+                    dMdv[varylist.index(name)][iBeg:iFin] += item[0]*dervDict[item[1]]
+                    if Ka2:
+                        dMdv[varylist.index(name)][iBeg2:iFin2] += item[0]*dervDict2[item[1]]
+                elif name in dependentVars:
+                    depDerivDict[name][iBeg:iFin] += item[0]*dervDict[item[1]]
+                    if Ka2:
+                        depDerivDict[name][iBeg2:iFin2] += item[0]*dervDict2[item[1]]
+            for iPO in dIdPO:
+                if iPO in varylist:
+                    dMdv[varylist.index(iPO)][iBeg:iFin] += dIdPO[iPO]*dervDict['int']
+                    if Ka2:
+                        dMdv[varylist.index(iPO)][iBeg2:iFin2] += dIdPO[iPO]*dervDict2['int']
+                elif iPO in dependentVars:
+                    depDerivDict[iPO][iBeg:iFin] += dIdPO[iPO]*dervDict['int']
+                    if Ka2:
+                        depDerivDict[iPO][iBeg2:iFin2] += dIdPO[iPO]*dervDict2['int']
+            for i,name in enumerate(['omega','chi','phi']):
+                aname = pfx+'SH '+name
+                if aname in varylist:
+                    dMdv[varylist.index(aname)][iBeg:iFin] += dFdSA[i]*dervDict['int']
+                    if Ka2:
+                        dMdv[varylist.index(aname)][iBeg2:iFin2] += dFdSA[i]*dervDict2['int']
+                elif aname in dependentVars:
+                    depDerivDict[aname][iBeg:iFin] += dFdSA[i]*dervDict['int']
+                    if Ka2:
+                        depDerivDict[aname][iBeg2:iFin2] += dFdSA[i]*dervDict2['int']
+            for iSH in dFdODF:
+                if iSH in varylist:
+                    dMdv[varylist.index(iSH)][iBeg:iFin] += dFdODF[iSH]*dervDict['int']
+                    if Ka2:
+                        dMdv[varylist.index(iSH)][iBeg2:iFin2] += dFdODF[iSH]*dervDict2['int']
+                elif iSH in dependentVars:
+                    depDerivDict[iSH][iBeg:iFin] += dFdODF[iSH]*dervDict['int']
+                    if Ka2:
+                        depDerivDict[iSH][iBeg2:iFin2] += dFdODF[iSH]*dervDict2['int']
+            cellDervNames = cellVaryDerv(pfx,SGData,dpdA)
+            for name,dpdA in cellDervNames:
+                if name in varylist:
+                    dMdv[varylist.index(name)][iBeg:iFin] += dpdA*dervDict['pos']
+                    if Ka2:
+                        dMdv[varylist.index(name)][iBeg2:iFin2] += dpdA*dervDict2['pos']
+                elif name in dependentVars:
+                    depDerivDict[name][iBeg:iFin] += dpdA*dervDict['pos']
+                    if Ka2:
+                        depDerivDict[name][iBeg2:iFin2] += dpdA*dervDict2['pos']
+            dDijDict = GetHStrainShiftDerv(refl,SGData,phfx)
+            for name in dDijDict:
+                if name in varylist:
+                    dMdv[varylist.index(name)][iBeg:iFin] += dDijDict[name]*dervDict['pos']
+                    if Ka2:
+                        dMdv[varylist.index(name)][iBeg2:iFin2] += dDijDict[name]*dervDict2['pos']
+                elif name in dependentVars:
+                    depDerivDict[name][iBeg:iFin] += dDijDict[name]*dervDict['pos']
+                    if Ka2:
+                        depDerivDict[name][iBeg2:iFin2] += dDijDict[name]*dervDict2['pos']
+            if 'C' in calcControls[hfx+'histType']:
+                sigDict,gamDict = GetSampleSigGamDerv(refl,wave,G,GB,hfx,phfx,calcControls,parmDict)
+            else:   #'T'OF
+                sigDict,gamDict = GetSampleSigGamDerv(refl,0.0,G,GB,hfx,phfx,calcControls,parmDict)
+            for name in gamDict:
+                if name in varylist:
+                    dMdv[varylist.index(name)][iBeg:iFin] += gamDict[name]*dervDict['gam']
+                    if Ka2:
+                        dMdv[varylist.index(name)][iBeg2:iFin2] += gamDict[name]*dervDict2['gam']
+                elif name in dependentVars:
+                    depDerivDict[name][iBeg:iFin] += gamDict[name]*dervDict['gam']
+                    if Ka2:
+                        depDerivDict[name][iBeg2:iFin2] += gamDict[name]*dervDict2['gam']
+            for name in sigDict:
+                if name in varylist:
+                    dMdv[varylist.index(name)][iBeg:iFin] += sigDict[name]*dervDict['sig']
+                    if Ka2:
+                        dMdv[varylist.index(name)][iBeg2:iFin2] += sigDict[name]*dervDict2['sig']
+                elif name in dependentVars:
+                    depDerivDict[name][iBeg:iFin] += sigDict[name]*dervDict['sig']
+                    if Ka2:
+                        depDerivDict[name][iBeg2:iFin2] += sigDict[name]*dervDict2['sig']
+            for name in ['BabA','BabU']:
+                if refl[9]:
+                    if phfx+name in varylist:
+                        dMdv[varylist.index(phfx+name)][iBeg:iFin] += dFdvDict[pfx+name][iref]*dervDict['int']/refl[9]
                         if Ka2:
-                            dMdv[varylist.index(name)][iBeg2:iFin2] += item[0]*dervDict2[item[1]]
-                    elif name in dependentVars:
-                        depDerivDict[name][iBeg:iFin] += item[0]*dervDict[item[1]]
+                            dMdv[varylist.index(phfx+name)][iBeg2:iFin2] += dFdvDict[pfx+name][iref]*dervDict2['int']/refl[9]
+                    elif phfx+name in dependentVars:                    
+                        depDerivDict[phfx+name][iBeg:iFin] += dFdvDict[pfx+name][iref]*dervDict['int']/refl[9]
                         if Ka2:
-                            depDerivDict[name][iBeg2:iFin2] += item[0]*dervDict2[item[1]]
-                for iPO in dIdPO:
-                    if iPO in varylist:
-                        dMdv[varylist.index(iPO)][iBeg:iFin] += dIdPO[iPO]*dervDict['int']
-                        if Ka2:
-                            dMdv[varylist.index(iPO)][iBeg2:iFin2] += dIdPO[iPO]*dervDict2['int']
-                    elif iPO in dependentVars:
-                        depDerivDict[iPO][iBeg:iFin] += dIdPO[iPO]*dervDict['int']
-                        if Ka2:
-                            depDerivDict[iPO][iBeg2:iFin2] += dIdPO[iPO]*dervDict2['int']
-                for i,name in enumerate(['omega','chi','phi']):
-                    aname = pfx+'SH '+name
-                    if aname in varylist:
-                        dMdv[varylist.index(aname)][iBeg:iFin] += dFdSA[i]*dervDict['int']
-                        if Ka2:
-                            dMdv[varylist.index(aname)][iBeg2:iFin2] += dFdSA[i]*dervDict2['int']
-                    elif aname in dependentVars:
-                        depDerivDict[aname][iBeg:iFin] += dFdSA[i]*dervDict['int']
-                        if Ka2:
-                            depDerivDict[aname][iBeg2:iFin2] += dFdSA[i]*dervDict2['int']
-                for iSH in dFdODF:
-                    if iSH in varylist:
-                        dMdv[varylist.index(iSH)][iBeg:iFin] += dFdODF[iSH]*dervDict['int']
-                        if Ka2:
-                            dMdv[varylist.index(iSH)][iBeg2:iFin2] += dFdODF[iSH]*dervDict2['int']
-                    elif iSH in dependentVars:
-                        depDerivDict[iSH][iBeg:iFin] += dFdODF[iSH]*dervDict['int']
-                        if Ka2:
-                            depDerivDict[iSH][iBeg2:iFin2] += dFdODF[iSH]*dervDict2['int']
-                cellDervNames = cellVaryDerv(pfx,SGData,dpdA)
-                for name,dpdA in cellDervNames:
-                    if name in varylist:
-                        dMdv[varylist.index(name)][iBeg:iFin] += dpdA*dervDict['pos']
-                        if Ka2:
-                            dMdv[varylist.index(name)][iBeg2:iFin2] += dpdA*dervDict2['pos']
-                    elif name in dependentVars:
-                        depDerivDict[name][iBeg:iFin] += dpdA*dervDict['pos']
-                        if Ka2:
-                            depDerivDict[name][iBeg2:iFin2] += dpdA*dervDict2['pos']
-                dDijDict = GetHStrainShiftDerv(refl,SGData,phfx)
-                for name in dDijDict:
-                    if name in varylist:
-                        dMdv[varylist.index(name)][iBeg:iFin] += dDijDict[name]*dervDict['pos']
-                        if Ka2:
-                            dMdv[varylist.index(name)][iBeg2:iFin2] += dDijDict[name]*dervDict2['pos']
-                    elif name in dependentVars:
-                        depDerivDict[name][iBeg:iFin] += dDijDict[name]*dervDict['pos']
-                        if Ka2:
-                            depDerivDict[name][iBeg2:iFin2] += dDijDict[name]*dervDict2['pos']
-                sigDict,gamDict = GetSampleSigGamDerv(refl,wave,G,GB,phfx,calcControls,parmDict)
-                for name in gamDict:
-                    if name in varylist:
-                        dMdv[varylist.index(name)][iBeg:iFin] += gamDict[name]*dervDict['gam']
-                        if Ka2:
-                            dMdv[varylist.index(name)][iBeg2:iFin2] += gamDict[name]*dervDict2['gam']
-                    elif name in dependentVars:
-                        depDerivDict[name][iBeg:iFin] += gamDict[name]*dervDict['gam']
-                        if Ka2:
-                            depDerivDict[name][iBeg2:iFin2] += gamDict[name]*dervDict2['gam']
-                for name in sigDict:
-                    if name in varylist:
-                        dMdv[varylist.index(name)][iBeg:iFin] += sigDict[name]*dervDict['sig']
-                        if Ka2:
-                            dMdv[varylist.index(name)][iBeg2:iFin2] += sigDict[name]*dervDict2['sig']
-                    elif name in dependentVars:
-                        depDerivDict[name][iBeg:iFin] += sigDict[name]*dervDict['sig']
-                        if Ka2:
-                            depDerivDict[name][iBeg2:iFin2] += sigDict[name]*dervDict2['sig']
-                for name in ['BabA','BabU']:
-                    if refl[9]:
-                        if phfx+name in varylist:
-                            dMdv[varylist.index(phfx+name)][iBeg:iFin] += dFdvDict[pfx+name][iref]*dervDict['int']/refl[9]
-                            if Ka2:
-                                dMdv[varylist.index(phfx+name)][iBeg2:iFin2] += dFdvDict[pfx+name][iref]*dervDict2['int']/refl[9]
-                        elif phfx+name in dependentVars:                    
-                            depDerivDict[phfx+name][iBeg:iFin] += dFdvDict[pfx+name][iref]*dervDict['int']/refl[9]
-                            if Ka2:
-                                depDerivDict[phfx+name][iBeg2:iFin2] += dFdvDict[pfx+name][iref]*dervDict2['int']/refl[9]                  
-            elif 'T' in calcControls[hfx+'histType']:
-                print 'TOF Undefined at present'
-                raise Exception    #no TOF yet
+                            depDerivDict[phfx+name][iBeg2:iFin2] += dFdvDict[pfx+name][iref]*dervDict2['int']/refl[9]                  
             if not Phase['General'].get('doPawley'):
                 #do atom derivatives -  for RB,F,X & U so far              
@@ -1716 +1913 @@
                         if Ka2:
                             depDerivDict[name][iBeg2:iFin2] += dFdvDict[name][iref]*corr2
-#        print 'profile derv time: %.3fs'%(time.time()-time0)
+    #        print 'profile derv time: %.3fs'%(time.time()-time0)
     # now process derivatives in constraints
     G2mv.Dict2Deriv(varylist,depDerivDict,dMdv)
@@ -1722 +1919 @@
     
 def dervHKLF(Histogram,Phase,calcControls,varylist,parmDict,rigidbodyDict):
-    '''Loop over reflections ina HKLF histogram and compute derivatives of the fitting
+    '''Loop over reflections in a HKLF histogram and compute derivatives of the fitting
     model (M) with respect to all parameters.  Independent and dependant dM/dp arrays 
     are returned to either dervRefine or HessRefine.
@@ -1754 +1951 @@
                     for j,var in enumerate(varylist):
                         if var in dFdvDict:
-                            dMdvh[j][iref] = w*dFdvDict[var][iref]*dervCor*parmDict[phfx+'Scale']
+                            dMdvh[j][iref] = w*dFdvDict[var][iref]*parmDict[phfx+'Scale']*dervCor*ref[11]
                     for var in dependentVars:
                         if var in dFdvDict:
-                            depDerivDict[var][iref] = w*dFdvDict[var][iref]*dervCor*parmDict[phfx+'Scale']
+                            depDerivDict[var][iref] = w*dFdvDict[var][iref]*parmDict[phfx+'Scale']*dervCor*ref[11]
                     if phfx+'Scale' in varylist:
                         dMdvh[varylist.index(phfx+'Scale')][iref] = w*ref[9]*dervCor
@@ -1783 +1980 @@
                     for j,var in enumerate(varylist):
                         if var in dFdvDict:
-                            dMdvh[j][iref] = w*dFdvDict[var][iref]*dervCor*parmDict[phfx+'Scale']
+                            dMdvh[j][iref] = w*dFdvDict[var][iref]*parmDict[phfx+'Scale']*dervCor*ref[11]
                     for var in dependentVars:
                         if var in dFdvDict:
-                            depDerivDict[var][iref] = w*dFdvDict[var][iref]*dervCor*parmDict[phfx+'Scale']
+                            depDerivDict[var][iref] = w*dFdvDict[var][iref]*parmDict[phfx+'Scale']*dervCor*ref[11]
                     if phfx+'Scale' in varylist:
                         dMdvh[varylist.index(phfx+'Scale')][iref] = w*ref[9]*dervCor