Changeset 368

Timestamp:

Sep 9, 2011 9:59:47 AM (12 years ago)

Author:

vondreele

Message:

fix controls setup & refine enable/disable
add print option to GSASIIstruct.py input routines
needed for new parameter summary feature in GSASII.py
begin view parmater summary stuff

Location:

trunk

Files:

• GSASII.py (modified) (4 diffs)
• GSASIIgrid.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIstruct.py (modified) (11 diffs)

trunk/GSASII.py

@@ -63 +63 @@
 
 [wxID_FILECLOSE, wxID_FILEEXIT, wxID_FILEOPEN,  wxID_FILESAVE, wxID_FILESAVEAS, 
-wxID_REFINE, wxID_SOLVE, wxID_MAKEPDFS,
-] = [wx.NewId() for _init_coll_File_Items in range(8)]
+wxID_REFINE, wxID_SOLVE, wxID_MAKEPDFS, wxID_VIEWLSPARMS,
+] = [wx.NewId() for _init_coll_File_Items in range(9)]
 
 [wxID_PWDRREAD,wxID_SNGLREAD,wxID_ADDPHASE,wxID_DELETEPHASE,
@@ -145 +145 @@
             id=wxID_MAKEPDFS, kind=wx.ITEM_NORMAL,text='Make new PDFs')
         self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=wxID_MAKEPDFS)
+        self.ViewLSParms = parent.Append(help='View least squares parameters', 
+            id=wxID_VIEWLSPARMS, kind=wx.ITEM_NORMAL,text='View LS parms')
+        self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=wxID_VIEWLSPARMS)
         self.Refine = parent.Append(help='', id=wxID_REFINE, kind=wx.ITEM_NORMAL,
             text='Refine')
-        self.Refine.Enable(True)
+        self.Refine.Enable(False)
         self.Bind(wx.EVT_MENU, self.OnRefine, id=wxID_REFINE)
         self.Solve = parent.Append(help='', id=wxID_SOLVE, kind=wx.ITEM_NORMAL,
@@ -1056 +1059 @@
                         elif name == 'Controls':
                             data = self.PatternTree.GetItemPyData(item)
-                            if data != [0] and data != {}:
+                            if data:
                                 self.Refine.Enable(True)
                                 self.Solve.Enable(True)         #not right but something needed here
@@ -1343 +1346 @@
             finally:
                 dlg.Destroy()
+
+    def OnViewLSParms(self,event):
+        parmDict = {}
+        self.OnFileSave(event)
+        Histograms,Phases = G2str.GetUsedHistogramsAndPhases(self.GSASprojectfile)
+        phaseVary,phaseDict,pawleyLookup = G2str.GetPhaseData(Phases,Print=False)
+        hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False)
+        histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False)
+        varyList = phaseVary+hapVary+histVary
+        parmDict.update(phaseDict)
+        parmDict.update(hapDict)
+        parmDict.update(histDict)
+        parmKeys = parmDict.keys()
+        parmKeys.sort()
+        for parm in parmKeys:
+            line = parm+str(parmDict[parm])
+            if parm in varyList:
+                line += ' True'
+            else:
+                line += ' False'
+            print line
+
+
        
     def OnRefine(self,event):

trunk/GSASIIgrid.py

@@ -737 +737 @@
             self.ExportPattern.Enable(False)
             data = self.PatternTree.GetItemPyData(item)
-            if data == [0] or data == {}:           #fill in defaults
+            if not data:           #fill in defaults
                 data = {
                     #least squares controls
-                    'deriv type':'analytic','min dM/M':0.0001,
+                    'deriv type':'analytic','min dM/M':0.0001,'shift factor':1.0,
                     #Fourier controls
                     'mapType':'Fobs','d-max':100.,'d-min':0.2,'histograms':[],

trunk/GSASIIphsGUI.py

@@ -2069 +2069 @@
         if UseList:
             self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
+            self.Refine.Enable(True)
         else:
-            self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)            
+            self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
+            self.Refine.Enable(False)            
         generalData = data['General']        
         SGData = generalData['SGData']

trunk/GSASIIstruct.py

@@ -342 +342 @@
     
         
-def GetPhaseData(PhaseData):
-    
-        
-    print ' Phases:'
+def GetPhaseData(PhaseData,Print=True):
+    
+        
+    if Print: print ' Phases:'
     phaseVary = []
     phaseDict = {}
@@ -359 +359 @@
         except KeyError:
             PawleyRef = []
-        print '\n Phase name: ',General['Name']
+        if Print: print '\n Phase name: ',General['Name']
         SGData = General['SGData']
         SGtext = G2spc.SGPrint(SGData)
-        for line in SGtext: print line
+        if Print: 
+            for line in SGtext: print line
         cell = General['Cell']
         A = G2lat.cell2A(cell[1:7])
@@ -368 +369 @@
         if cell[0]:
             phaseVary = cellVary(pfx,SGData)
-        print '\n Unit cell: a =','%.5f'%(cell[1]),' b =','%.5f'%(cell[2]),' c =','%.5f'%(cell[3]), \
+        if Print: print '\n Unit cell: a =','%.5f'%(cell[1]),' b =','%.5f'%(cell[2]),' c =','%.5f'%(cell[3]), \
             ' alpha =','%.3f'%(cell[4]),' beta =','%.3f'%(cell[5]),' gamma =', \
             '%.3f'%(cell[6]),' volume =','%.3f'%(cell[7]),' Refine?',cell[0]
         if Atoms:
-            print '\n Atoms:'
+            if Print: print '\n Atoms:'
             line = '   name    type  refine?   x         y         z    '+ \
                 '  frac site sym  mult I/A   Uiso     U11     U22     U33     U12     U13     U23'
@@ -379 +380 @@
             elif General['Type'] == 'macromolecular':
                 line = ' res no  residue  chain '+line
-            print line
+            if Print: print line
             if General['Type'] == 'nuclear':
-                print 135*'-'
+                if Print: print 135*'-'
                 for at in Atoms:
                     line = '%7s'%(at[0])+'%7s'%(at[1])+'%7s'%(at[2])+'%10.5f'%(at[3])+'%10.5f'%(at[4])+ \
@@ -391 +392 @@
                         for i in range(6):
                             line += '%8.4f'%(at[11+i])
-                    print line
+                    if Print: print line
                     if 'X' in at[2]:
                         xId,xCoef = G2spc.GetCSxinel(at[7])
@@ -496 +497 @@
                     refl[7] = 0
 
-def GetHistogramPhaseData(Phases,Histograms):
+def GetHistogramPhaseData(Phases,Histograms,Print=True):
     
     def PrintSize(hapData):
@@ -556 +557 @@
         pId = Phases[phase]['pId']
         for histogram in HistoPhase:
-            print '\n Phase: ',phase,' in histogram: ',histogram
             hapData = HistoPhase[histogram]
             Histogram = Histograms[histogram]
@@ -611 +611 @@
                             hapVary.append(pfx+item+sfx)
                             
-            print '\n Phase fraction  : %10.4f'%(hapData['Scale'][0]),' Refine?',hapData['Scale'][1]
-            print ' Extinction coeff: %10.4f'%(hapData['Extinction'][0]),' Refine?',hapData['Extinction'][1]
-            if hapData['Pref.Ori.'][0] == 'MD':
-                Ax = hapData['Pref.Ori.'][3]
-                print ' March-Dollase PO: %10.4f'%(hapData['Pref.Ori.'][1]),' Refine?',hapData['Pref.Ori.'][2], \
-                    ' Axis: %d %d %d'%(Ax[0],Ax[1],Ax[2])                
-            PrintSize(hapData['Size'])
-            PrintMuStrain(hapData['Mustrain'],SGData)
+            if Print: 
+                print '\n Phase: ',phase,' in histogram: ',histogram
+                print '\n Phase fraction  : %10.4f'%(hapData['Scale'][0]),' Refine?',hapData['Scale'][1]
+                print ' Extinction coeff: %10.4f'%(hapData['Extinction'][0]),' Refine?',hapData['Extinction'][1]
+                if hapData['Pref.Ori.'][0] == 'MD':
+                    Ax = hapData['Pref.Ori.'][3]
+                    print ' March-Dollase PO: %10.4f'%(hapData['Pref.Ori.'][1]),' Refine?',hapData['Pref.Ori.'][2], \
+                        ' Axis: %d %d %d'%(Ax[0],Ax[1],Ax[2])                
+                PrintSize(hapData['Size'])
+                PrintMuStrain(hapData['Mustrain'],SGData)
             HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
             refList = []
@@ -749 +751 @@
             PrintMuStrainAndSig(hapData['Mustrain'],SizeMuStrSig['Mustrain'],SGData)
     
-def GetHistogramData(Histograms):
+def GetHistogramData(Histograms,Print=True):
     
     def GetBackgroundParms(hId,Background):
@@ -866 +868 @@
         histVary += sampVary
 
-        print '\n Histogram: ',histogram,' histogram Id: ',hId
-        print 135*'-'
-        Units = {'C':' deg','T':' msec'}
-        units = Units[controlDict[pfx+'histType'][2]]
-        Limits = controlDict[pfx+'Limits']
-        print ' Instrument type: ',Sample['Type']
-        print ' Histogram limits: %8.2f%s to %8.2f%s'%(Limits[0],units,Limits[1],units)     
-        PrintSampleParms(Sample)
-        PrintInstParms(Inst)
-        PrintBackground(Background)
+        if Print: 
+            print '\n Histogram: ',histogram,' histogram Id: ',hId
+            print 135*'-'
+            Units = {'C':' deg','T':' msec'}
+            units = Units[controlDict[pfx+'histType'][2]]
+            Limits = controlDict[pfx+'Limits']
+            print ' Instrument type: ',Sample['Type']
+            print ' Histogram limits: %8.2f%s to %8.2f%s'%(Limits[0],units,Limits[1],units)     
+            PrintSampleParms(Sample)
+            PrintInstParms(Inst)
+            PrintBackground(Background)
         
     return histVary,histDict,controlDict
@@ -1483 +1486 @@
     histVary,histDict,controlDict = GetHistogramData(Histograms)
     calcControls.update(controlDict)
-    varyList = phaseVary+histVary+hapVary
+    varyList = phaseVary+hapVary+histVary
     parmDict.update(phaseDict)
     parmDict.update(hapDict)