Changeset 5191

Timestamp:

Feb 25, 2022 11:56:30 AM (3 years ago)

Author:

toby

Message:

pseudovars & parametric fitting fixes; add G2 version to CIFs

Location:

trunk

Files:

• GSASIIexprGUI.py (modified) (3 diffs)
• GSASIIobj.py (modified) (2 diffs)
• GSASIIseqGUI.py (modified) (6 diffs)
• exports/G2export_CIF.py (modified) (6 diffs)

trunk/GSASIIexprGUI.py ¶

@@ -263 +263 @@
         bSizer.Add((1,1), 1, wx.ALL|wx.EXPAND, 0)
         self.OKbtn = wx.Button(self, wx.ID_OK)
+        self.OKbtn.Bind(wx.EVT_BUTTON,lambda event: self.EndModal(wx.ID_OK))
         self.OKbtn.SetDefault()
         self.OKbtn.Disable()
         btnsizer.AddButton(self.OKbtn)
         btn = wx.Button(self, wx.ID_CANCEL)
+        btn.Bind(wx.EVT_BUTTON,lambda event: self.EndModal(wx.ID_CANCEL))
         btnsizer.AddButton(btn)
         btnsizer.Realize()
@@ -493 +495 @@
         varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in wildList]
         dlg = G2G.G2SingleChoiceDialog(
-            self,'Select GSAS-II variable for '+str(var)+':',
-            'Select variable',
+            self,'Select GSAS-II parameter for variable "'+str(var)+'":',
+            'Select parameter',
             varListlbl,monoFont=True)
         dlg.SetSize((625,250))
@@ -684 +686 @@
                     self.depVarDict.get(self.dependentVar,'?')
                     )
-            self.setEvalResult("Expression evaluates to: "+str(s)+depVal)
+            self.setEvalResult("Expression evaluates to: "+str(s)+depVal+
+                                   " with first defined values")
             self.OKbtn.Enable()
             if self.ExtraBtn: self.ExtraBtn.Enable()

trunk/GSASIIobj.py ¶

@@ -3303 +3303 @@
                 varlist = LookupWildCard(varname,list(parmDict.keys()))
                 if len(varlist) == 0:
-                    raise Exception("No variables match "+str(v))
+                    self.exprDict[v] = None
+                    self.lblLookup[v] = varname # needed?
+                    self.exprDict.update(self.fxnpkgdict) # needed?
+                    return
                 for var in varlist:
                     self.lblLookup[var] = v
@@ -3363 +3366 @@
             val = eval(self.compiledExpr,globals(),self.exprDict)
         except TypeError:
+            val = None
+        except NameError:
             val = None
         if not np.isscalar(val):

trunk/GSASIIseqGUI.py ¶

@@ -695 +695 @@
                 if row[indx] is None: continue
                 calcobj.depVal = row[indx]
-                calcobj.depSig = G2frame.colSigs[indx][j]
+                if G2frame.colSigs[indx]:
+                    calcobj.depSig = G2frame.colSigs[indx][j]
+                else:
+                    calcobj.depSig = 1.
                 calcObjList.append(calcobj)
         # varied parameters
@@ -940 +943 @@
                     key = pfx+'PWLref:'+str(i)
                     refl[ik] = parmDict[key]
-#                    if key in sigDict:  #TODO: error here sigDict not defined. What was intended
+#                    if key in sigDict:  #TODO: error here sigDict not defined. What was intended?
 #                        refl[ik+1] = sigDict[key]
 #                    else:
@@ -1127 +1130 @@
     atomsVaryList = {}     # dict of atom coords varied in any histogram, includes dependent params
                            # key is atom param name, value is esd parm name
-    firstValueDict = {}  # first value for each parameter; used for pseudo vars GUI 
+    firstValueDict = {}    # first value for each parameter; used to create VarDict for parametric fit pseudo vars GUI 
     foundHistNames = []    # histograms to be used in sequential table
     maxPWL = 5             # number of Pawley vars to show
@@ -1448 +1451 @@
                 esdList.append(np.sqrt(np.inner(derivs,np.inner(VCoV,derivs.T)) ))
             else:
-                derivs = np.array(
+                derivs = np.array(  # TODO: this needs to be reworked
                     [EvalPSvarDeriv(calcobj,parmDict.copy(),sampleDict[name],var,ESD)
                      for var,ESD in zip(varyList,sigs)])
+                # needs work: calls calcobj.SetupCalc each call time
+                # integrate into G2obj.ExpressionCalcObj
                 if None in list(derivs):
                     esdList.append(None)
@@ -1470 +1475 @@
     #---- table build done -------------------------------------------------------------
 
-    # Make dict needed for creating & editing pseudovars (PSvarDict).
-    
-    name = histNames[0]
-    parmDict = data[name].get('parmDict',{})
-    PSvarDict = parmDict.copy()
+    # Make PSvarDict, needed for creating & editing pseudovars
+    # contains 1st value for each parameter in parmDict 
+    PSvarDict = {}
     PSvarDict.update(sampleParms)
+
+    for name in histNames:
+        parmDict = data[name].get('parmDict',{})
+        PSvarDict.update({i:parmDict[i] for i in parmDict if i not in PSvarDict})
     UpdateParmDict(PSvarDict)
-    # Also dicts of variables 
-    # for Parametric fitting from the data table
-    parmDict = dict(zip(colLabels,list(zip(*G2frame.colList))[0])) # scratch dict w/all values in table
-    parmDict.update({var:val for var,val in newCellDict.values()}) #  add varied reciprocal cell terms
-    del parmDict['Use']
-    name = histNames[0]
 
     # remove selected items from table
@@ -1491 +1492 @@
         G2frame.SeqTblHideList += [item for item in saveColLabels if ':*:D' in item]
     #******************************************************************************
-    # create a set of values for example evaluation of pseudovars and 
-    # this does not work for refinements that have differing numbers of variables.
+    # create a set of values for example evaluation of parametric equation fitting
     VarDict = {}
     for i,var in enumerate(colLabels):

trunk/exports/G2export_CIF.py ¶

@@ -3855 +3855 @@
             self.Write(70*'#')
             WriteCIFitem(self.fp, 'data_'+phaseOnly.replace(' ','_'))
+            WriteCIFitem(self.fp, '_gsas_GSASII_version',
+                             str(GSASIIpath.GetVersionNumber()))
             #phaseblk = self.Phases[phaseOnly] # pointer to current phase info
             # report the phase info
@@ -3879 +3881 @@
             #phasenam = self.Phases.keys()[0]
             WriteCIFitem(self.fp, 'data_'+self.CIFname)
+            WriteCIFitem(self.fp, '_gsas_GSASII_version',
+                             str(GSASIIpath.GetVersionNumber()))
             if hist.startswith("PWDR") and MM:
                 WritePowderDataMM(hist)
@@ -4082 +4086 @@
             self.CIFname = hist[5:40].replace(' ','')
             WriteCIFitem(self.fp, 'data_'+self.CIFname)
+            WriteCIFitem(self.fp, '_gsas_GSASII_version',
+                             str(GSASIIpath.GetVersionNumber()))
             if hist.startswith("PWDR") and MM:
                 WritePowderDataMM(hist)
@@ -4095 +4101 @@
             #======================================================================
             WriteCIFitem(self.fp, 'data_'+self.CIFname)
+            WriteCIFitem(self.fp, '_gsas_GSASII_version',
+                             str(GSASIIpath.GetVersionNumber()))
             if phasenam is None: # if not already selected, select the first phase (should be one)
                 phasenam = self.Phases.keys()[0]
@@ -4157 +4165 @@
                 dlg.Update(step,"Exporting overall section")
                 WriteCIFitem(self.fp, '\ndata_'+self.CIFname+'_publ')
+                WriteCIFitem(self.fp, '_gsas_GSASII_version',
+                                str(GSASIIpath.GetVersionNumber()))
                 WriteAudit()
                 WriteCIFitem(self.fp, '_pd_block_id',
@@ -4378 +4388 @@
                 dlg.Update(step,"Exporting overall section")
                 WriteCIFitem(self.fp, '\ndata_'+self.CIFname+'_publ')
+                WriteCIFitem(self.fp, '_gsas_GSASII_version',
+                                str(GSASIIpath.GetVersionNumber()))
                 WriteAudit()
                 WriteCIFitem(self.fp, '_pd_block_id',