ugh forgot to save some changes

Author: mguthriem

GSASII/GSASIIfiles.py

@@ -498,7 +498,8 @@ def WriteInstprm(fp, InstPrm, InstPrm1, Sample={}, bank=None):
       parameters are written.
     '''
     if bank is not None:
-        fp.write(f"#Bank {bank}: GSAS-II instrument parameter file; do not add/delete items!\n")
+        #somehow, somewhere bank is becoming a float. Ensure it is an int here:
+        fp.write(f"#Bank {int(bank)}: GSAS-II instrument parameter file; do not add/delete items!\n")
         indent = '  '
     else:
         fp.write("#GSAS-II instrument parameter file; do not add/delete items!\n")

GSASII/GSASIImath.py

@@ -5103,10 +5103,10 @@ def setPeakparms(Parms,Parms2,pos,mag,ifQ=False,useFit=False):
             pos = Parms['difC']*dsp
         else:
             dsp = pos/Parms['difC'][1]
-        if 'Pdabc' in Parms2:
+        if 'pdabc' in Parms2:
             for x in ['sig-0','sig-1','sig-2','sig-q','X','Y','Z']:
                 ins[x] = Parms.get(x,[0.0,0.0])[ind]
-            Pdabc = Parms2['Pdabc'].T
+            Pdabc = Parms2['pdabc'].T
             alp = np.interp(dsp,Pdabc[0],Pdabc[1])
             bet = np.interp(dsp,Pdabc[0],Pdabc[2])
         else:

GSASII/GSASIIpwd.py

@@ -1741,7 +1741,7 @@ def getPeakProfile(dataType,parmDict,xdata,fixback,varyList,bakType):
             except KeyError:        #no more peaks to process
                 return yb+yc        
     else:
-        Pdabc = parmDict['Pdabc']
+        Pdabc = parmDict['pdabc']
         difC = parmDict['difC']
         iPeak = 0
         while True:
@@ -2033,7 +2033,7 @@ def getPeakProfileDerv(dataType,parmDict,xdata,fixback,varyList,bakType):
                 break        
 
     else:
-        Pdabc = parmDict['Pdabc']
+        Pdabc = parmDict['pdabc']
         difC = parmDict['difC']
         iPeak = 0
         while True:
@@ -2714,7 +2714,7 @@ def errPeakProfile(values,xdata,ydata,fixback,weights,dataType,parmdict,varylist
     parmDict.update(bakDict)
     parmDict.update(insDict)
     parmDict.update(peakDict)
-    parmDict['Pdabc'] = []      #dummy Pdabc
+    parmDict['pdabc'] = []      #dummy Pdabc
     parmDict.update(Inst2)      #put in real one if there
     if prevVaryList:
         varyList = prevVaryList[:]

GSASII/GSASIIpwdGUI.py

@@ -2687,6 +2687,8 @@ def OnSave(event):
         '''Respond to the Instrument Parameters Operations/Save Profile menu
         item: writes current parameters to a .instprm file
         It does not write Bank n: on # line & thus can be used any time w/o clash of bank nos.
+
+        note: doesn't currently write extedened instrument parameters i.e. pdabc dictionary
         '''
         pth = G2G.GetExportPath(G2frame)
         dlg = wx.FileDialog(G2frame, 'Set name to save GSAS-II instrument parameters file', pth, '', 
@@ -3072,19 +3074,24 @@ def MakeLamSizer():
                 labelLst.append('2-theta')
                 elemKeysLst.append(['2-theta',1])
                 dspLst.append([10,2])
-                refFlgElem.append(None)                   
-                if 'pdabc' in Inst2:
-                    Items = ['sig-0','sig-1','sig-2','sig-q','X','Y','Z']
-                    subSizer.Add(wx.StaticText(G2frame.dataWindow,-1,'  difC: '),0,WACV)
-                    txt = '%8.2f'%(insVal['difC'])
-                    subSizer.Add(wx.StaticText(G2frame.dataWindow,-1,txt.strip()),0,WACV)
-                    labelLst.append('difC')
-                    elemKeysLst.append(['difC',1])
-                    dspLst.append([10,2])
-                    refFlgElem.append(None)
-                    subSizer.Add(wx.StaticText(G2frame.dataWindow,-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-2','sig-q','X','Y','Z']
+                refFlgElem.append(None)
+
+                #note: this if statement is commented out as current implementation of pdabc is not
+                # intended to exclude diffing difC, difA, difB, etc. from refinement.
+                # TODO: check this is OK with other applications (work around is "show multiple" in GUI: which exposes everything")                   
+                # if 'pdabc' in Inst2:
+                #     Items = ['sig-0','sig-1','sig-2','sig-q','X','Y','Z']
+                #     subSizer.Add(wx.StaticText(G2frame.dataWindow,-1,'  difC: '),0,WACV)
+                #     txt = '%8.2f'%(insVal['difC'])
+                #     subSizer.Add(wx.StaticText(G2frame.dataWindow,-1,txt.strip()),0,WACV)
+                #     labelLst.append('difC')
+                #     elemKeysLst.append(['difC',1])
+                #     dspLst.append([10,2])
+                #     refFlgElem.append(None)
+                #     subSizer.Add(wx.StaticText(G2frame.dataWindow,-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-2','sig-q','X','Y','Z']
+
                 mainSizer.Add((5,5),0)
                 mainSizer.Add(subSizer)
                 mainSizer.Add((5,5),0)

GSASII/GSASIIstrIO.py

@@ -3850,7 +3850,7 @@ def PrintSampleParms(Sample):
             # create histDict1 if second instrument parameters entry is not empty
             if Inst[1]:
                 for key in Inst[1]:
-                    histDict1[pfx+'Pdabc']=Inst[1][key]
+                    histDict1[pfx+'pdabc']=Inst[1][key]
 
             Type,instDict,insVary = GetInstParms(hId,Inst[0])
 

GSASII/GSASIIstrMath.py

@@ -3787,7 +3787,7 @@ def GetReflSigGamTOF(refl,im,G,GB,phfx,calcControls,parmDict,histDict1,hfx):
         gam += Sgam
 
         if histDict1:
-            pdabc = histDict1[hfx+'Pdabc']
+            pdabc = histDict1[hfx+'pdabc']
             refl[4+im] #d-spacing
             sigTable = np.interp(refl[4+im],pdabc["d"],pdabc["sig"])