Changeset 1772

Timestamp:

Mar 31, 2015 12:44:58 PM (8 years ago)

Author:

vondreele

Message:

fix a copy flags error in DData
add Compute average for columns in Seq results.
fix missing GeneralMass? error
fix covariance motion error - now reports values correctly

Location:

trunk

Files:

• GSASIIddataGUI.py (modified) (2 diffs)
• GSASIIgrid.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIplot.py (modified) (2 diffs)
• GSASIIstrMain.py (modified) (1 diff)

trunk/GSASIIddataGUI.py

@@ -204 +204 @@
                     SHflags = {}
                     for item in SHterms:
-                        SHflags[item] = SHterms[item][1]
+                        SHflags[item] = SHterms[item]
                     copyDict[name].append(SHflags)
             elif name == 'Babinet':
@@ -238 +238 @@
                                     SHflags = copy.deepcopy(copyDict[name][2])
                                     SHterms = copy.deepcopy(sourceDict[name][5])
-                                    for item in SHflags:
-                                        SHterms[item][1] = copy.deepcopy(SHflags[item])
                             elif name == 'Babinet':
                                 for bab in babNames:

trunk/GSASIIgrid.py

@@ -135 +135 @@
 
 [ wxID_RENAMESEQSEL,wxID_SAVESEQSEL,wxID_SAVESEQSELCSV,wxID_SAVESEQCSV,wxID_PLOTSEQSEL,
-  wxID_ORGSEQSEL,wxADDSEQVAR,wxDELSEQVAR,wxEDITSEQVAR,wxCOPYPARFIT,
+  wxID_ORGSEQSEL,wxADDSEQVAR,wxDELSEQVAR,wxEDITSEQVAR,wxCOPYPARFIT,wxID_AVESEQSEL,
   wxADDPARFIT,wxDELPARFIT,wxEDITPARFIT,wxDOPARFIT,
-] = [wx.NewId() for item in range(14)]
+] = [wx.NewId() for item in range(15)]
 
 [ wxID_MODELCOPY,wxID_MODELFIT,wxID_MODELADD,wxID_ELEMENTADD,wxID_ELEMENTDELETE,
@@ -1285 +1285 @@
         self.SequentialFile.Append(id=wxID_PLOTSEQSEL, kind=wx.ITEM_NORMAL,text='Plot selected',
             help='Plot selected sequential refinement results')
+        self.SequentialFile.Append(id=wxID_AVESEQSEL, kind=wx.ITEM_NORMAL,text='Compute average',
+            help='Compute average for selected parameter')            
         self.SequentialFile.Append(id=wxID_ORGSEQSEL, kind=wx.ITEM_NORMAL,text='Reorganize',
             help='Reorganize variables where variables change')
@@ -2554 +2556 @@
                 )
                 
+    def OnAveSelSeq(event):
+        'average the selected columns from menu command'
+        cols = sorted(G2frame.dataDisplay.GetSelectedCols()) # ignore selection order
+        if cols:
+            for col in cols:
+                ave = np.mean(GetColumnInfo(col)[1])
+                sig = np.std(GetColumnInfo(col)[1])
+                print ' Average for '+G2frame.SeqTable.GetColLabelValue(col)+': '+'%.6g'%(ave)+' +/- '+'%.6g'%(sig)
+        else:
+            G2frame.ErrorDialog(
+                'Select columns',
+                'No columns selected in table. Click on column labels to select fields for averaging.'
+                )
+                
     def OnRenameSelSeq(event):
         cols = sorted(G2frame.dataDisplay.GetSelectedCols()) # ignore selection order
@@ -3197 +3213 @@
     G2frame.dataFrame.Bind(wx.EVT_MENU, OnSaveSeqCSV, id=wxID_SAVESEQCSV)
     G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlotSelSeq, id=wxID_PLOTSEQSEL)
+    G2frame.dataFrame.Bind(wx.EVT_MENU, OnAveSelSeq, id=wxID_AVESEQSEL)
     G2frame.dataFrame.Bind(wx.EVT_MENU, OnReOrgSelSeq, id=wxID_ORGSEQSEL)
     G2frame.dataFrame.Bind(wx.EVT_MENU, AddNewPseudoVar, id=wxADDSEQVAR)

trunk/GSASIIphsGUI.py

@@ -556 +556 @@
         def DenSizer():
             
-            mass = G2mth.getMass(generalData)
+            generalData['Mass'] = G2mth.getMass(generalData)
             density,mattCoeff = G2mth.getDensity(generalData)
             denSizer = wx.BoxSizer(wx.HORIZONTAL)
@@ -564 +564 @@
             denSizer.Add(denTxt,0,WACV)
             mattTxt = None        
-            if generalData['Type'] == 'macromolecular' and mass > 0.0:
+            if generalData['Type'] == 'macromolecular' and generalData['Mass'] > 0.0:
                 denSizer.Add(wx.StaticText(General,-1,' Matthews coeff.: '),
                     0,WACV)
@@ -3712 +3712 @@
             mainSizer.Add((0,5),0)
         mainSizer.Add((0,5),0)
-        mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,WACV)
+        mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angle zeros: '),0,WACV)
         mainSizer.Add((0,5),0)
         angSizer = wx.BoxSizer(wx.HORIZONTAL)

trunk/GSASIIplot.py

@@ -2909 +2909 @@
     title = ' for\n'+Data['title']
     newAtomDict = Data.get('newAtomDict',{})
+    G2frame.G2plotNB.Delete('Covariance')
     
 
@@ -2926 +2927 @@
 
     def OnMotion(event):
-        #there is a problem here - reports wrong values
         if event.button:
             ytics = imgAx.get_yticks()

trunk/GSASIIstrMain.py

@@ -42 +42 @@
     
 ateln2 = 8.0*math.log(2.0)
-DEBUG = True
+DEBUG = False
 
 def RefineCore(Controls,Histograms,Phases,restraintDict,rigidbodyDict,parmDict,varyList,