modified OnSaveAll to save extended instprm entry

Author: mguthriem

GSASII/GSASIIconstrGUI.py

@@ -1659,7 +1659,7 @@ def OnShowISODISTORT(event):
             hapList += wildList        
         else:
             hapList = wildList        
-    histVary,histDict,controlDict = G2stIO.GetHistogramData(histDict,Print=False)
+    histVary,histDict,histDict1,controlDict = G2stIO.GetHistogramData(histDict,Print=False)
     histList = list(histDict.keys())
     histList.sort()
     if seqHistList: # convert histogram # to wildcard

GSASII/GSASIIfiles.py

@@ -147,7 +147,7 @@ def makePdabcDict(pdabcString):
 
     #create empty lists to hold values
     d = []
-    ToF = []
+    TOF = []
     alp = []
     bet = []
     sig = []
@@ -158,15 +158,15 @@ def makePdabcDict(pdabcString):
             if len(entry) != 5:
                 raise Exception("Error interpreting pdabc entry in .instprm file. Entries must have exactly 5 comma separated values")
             d.append(float(entry[0]))
-            ToF.append(float(entry[1]))
+            TOF.append(float(entry[1]))
             alp.append(float(entry[2]))
             bet.append(float(entry[3]))
             sig.append(float(entry[4]))
             nPdabc += 1
 
     pdabcDict = {
         "d":d,
-        "TOF":ToF,
+        "TOF":TOF,
         "alp":alp,
         "bet":bet,
         "sig":sig
@@ -304,15 +304,15 @@ def SetPowderInstParms(Iparm, rd):
             key = Ipab+'  '
             print("looking for key: ", key)
             Npab = int(Iparm[Ipab+'  '].strip())
-            Inst2['Pdabc'] = []
+            Inst2['pdabc'] = []
             for i in range(Npab):
                 k = Ipab+str(i+1).rjust(2)
                 s = Iparm[k].split()
-                Inst2['Pdabc'].append([float(t) for t in s])
-            Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
-            Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
+                Inst2['pdabc'].append([float(t) for t in s])
+            Inst2['pdabc'] = np.array(Inst2['pdabc'])
+            Inst2['pdabc'].T[3] += Inst2['pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
 
-            print(f"loaded resolution data with {Inst2['Pdabc'].shape} shape" )
+            print(f"loaded resolution data with {Inst2['pdabc'].shape} shape" )
         if 'INS  1I ITYP' in Iparm:
             s = Iparm['INS  1I ITYP'].split()
             Ityp = int(s[0])
@@ -367,7 +367,8 @@ def ReadInstprm(instLines, bank, Sample={}):
            determined by instrument settings or information 
            from the instprm file are placed here.
     :returns: bank,instdict where bank is the sample parameter set 
-           number and instdict is the instrument parameter dict   
+           number and instdict is a list containing the regular instrument parameter dict
+           and the "extended" dict, currently only containing pdabc entries (if they exist)   
 
     Note if 'Type' is set as Debye-Scherrer or Bragg-Brentano this will be used and 
     will set defaults in the sample parameters. Otherwise, a single-wavelength file 
@@ -484,12 +485,13 @@ def ReadInstprm(instLines, bank, Sample={}):
 
     return bank,[makeInstDict(newItems, newVals, len(newVals)*[False]), iparm1]
 
-def WriteInstprm(fp, InstPrm, Sample={}, bank=None):
+def WriteInstprm(fp, InstPrm, InstPrm1, Sample={}, bank=None):
     '''Write the contents of a GSAS-II (new) .instprm instrument parameter file
     ToDo: use this inside G2frame.OnSave and G2frame.OnSaveAll
 
     :param file fp: Pointer to open file to be written.
     :param dict InstPrm: Instrument parameters
+    :param dict InstPrm1: "extended" instrument parameters
     :param dict Sample: Sample parameters (optional)
     :param int bank: Bank number. If not None (default), this causes
       a "#Bank" heading to be placed in the file before the 
@@ -510,6 +512,28 @@ def WriteInstprm(fp, InstPrm, Sample={}, bank=None):
     for item in ('Gonio. radius','InstrName'):
         if not Sample.get(item): continue
         fp.write(f"{indent}{item}:{Sample[item]}\n")
+    
+    #handle pdabc entries.
+    if InstPrm1:
+        if "pdabc" in InstPrm1:
+            
+            #extract lists from InstPrm1["pdabc"] dictionary
+            d = InstPrm1["pdabc"]["d"]
+            tof = InstPrm1["pdabc"]["TOF"]
+            alp = InstPrm1["pdabc"]["alp"]
+            bet = InstPrm1["pdabc"]["bet"]
+            sig = InstPrm1["pdabc"]["sig"]
+            
+            #build output string
+            i = 0
+            resString = f"pdabc:\"\"\"{d[i]:.4f}, {tof[i]:8.1f}, {alp[i]:8.6f}, {bet[i]:8.6f}, {sig[i]:8.6f}\n"
+            for i in range(1,len(d)-1):
+                resString+=f"{d[i]:7.4f}, {tof[i]:8.1f}, {alp[i]:8.6f}, {bet[i]:8.6f}, {sig[i]:8.6f}\n"
+
+            resString+=f"{d[-1]:7.4f}, {tof[-1]:8.1f}, {alp[-1]:8.6f}, {bet[-1]:8.6f}, {sig[-1]:8.6f}\"\"\"\n"
+            
+            #write output string
+            fp.write(resString)
 
 def LoadImportRoutines(prefix, errprefix=None, traceback=False):
     '''Routine to locate GSASII importers matching a prefix string.

GSASII/GSASIIpwdGUI.py

@@ -2700,7 +2700,7 @@ def OnSave(event):
                 # make sure extension is .instprm
                 filename = os.path.splitext(filename)[0]+'.instprm'
                 File = open(filename,'w')
-                G2fil.WriteInstprm(File, data, Sample)
+                G2fil.WriteInstprm(File, data, Sample) 
                 File.close()
                 print ('Instrument parameters saved to: '+filename)
         finally:
@@ -2735,13 +2735,14 @@ def OnSaveAll(event):
                 for hist in saveList:
                     Id = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,hist)
                     inst = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,Id,'Instrument Parameters'))[0]
+                    inst1 = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,Id,'Instrument Parameters'))[1] #pdabc dictionary
                     Sample = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,Id,'Sample Parameters'))
                     if 'Bank' not in inst:  #patch
                         bank = 1
                         if 'Bank' in hist:
                             bank = int(hist.split('Bank')[1])
                         inst['Bank'] = [bank,bank,0]
-                    G2fil.WriteInstprm(File, inst, Sample, inst['Bank'][0])
+                    G2fil.WriteInstprm(File, inst, inst1, Sample, inst['Bank'][0])
                 File.close()
         finally:
             dlg.Destroy()
@@ -3072,7 +3073,7 @@ def MakeLamSizer():
                 elemKeysLst.append(['2-theta',1])
                 dspLst.append([10,2])
                 refFlgElem.append(None)                   
-                if 'Pdabc' in Inst2:
+                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'])

GSASII/GSASIIscriptable.py

@@ -4997,7 +4997,7 @@ def setSampleProfile(self, histname, parmType, mode, val1, val2=None, axis=None,
             d[0] = 'uniaxial'
             d[1][0] = float(val1)
             d[1][1] = float(val2)
-            if LGmix is not None: d[1][2] = float(LGmix)            
+            if LGmix is not None: d[1][2] = float( LGmix)           
 
     def HAPvalue(self, param=None, newValue=None, targethistlist='all'):
         """Retrieves or sets individual HAP parameters for one histogram or 

GSASII/GSASIIstrMath.py

@@ -3877,7 +3877,11 @@ def SavePartial(phase,y):
             im = 1  #offset in SS reflection list
         Dij = GetDij(phfx,SGData,parmDict)
         A = [parmDict[pfx+'A%d'%(i)]+Dij[i] for i in range(6)]  #TODO: need to do something if Dij << 0. 
+
+        #TEST
+        print(f"phase: {Phase['General']['Name']} A is : {A}")
         G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
+        print(f"phase: {Phase['General']['Name']} G is : {G}")
         if np.any(np.diag(G)<0.):
             msg = 'Invalid metric tensor for phase #{}\n   ({})'.format(
                 pId,Phase['General']['Name'])
@@ -4040,7 +4044,7 @@ def SavePartial(phase,y):
                 Uniq = np.inner(refl[:3],SGMT)
                 refl[5+im] = GetReflPos(refl,im,0.0,A,pfx,hfx,phfx,calcControls,parmDict)         #corrected reflection position - #TODO - what about tabluated offset?
                 Lorenz = sind(abs(parmDict[hfx+'2-theta'])/2)*refl[4+im]**4                                                #TOF Lorentz correction
-#                refl[5+im] += GetHStrainShift(refl,im,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
+                refl[5+im] += GetHStrainShift(refl,im,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
                 refl[6+im:8+im] = GetReflSigGamTOF(refl,im,G,GB,phfx,calcControls,parmDict,histDict1,hfx)    #peak sig & gam
                 refl[12+im:14+im] = GetReflAlpBet(refl,im,hfx,parmDict)             #TODO - skip if alp, bet tabulated?
                 refl[11+im],refl[15+im],refl[16+im],refl[17+im] = GetIntensityCorr(refl,im,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)