Changeset 782

Timestamp:

Oct 17, 2012 9:03:11 AM (10 years ago)

Author:

vondreele

Message:

add flag for keep in cells from indexing result
add keep to indel cells result so cells can be retained from one index run to another

Location:

trunk

Files:

• GSASIIindex.py (modified) (2 diffs)
• GSASIIpwdGUI.py (modified) (10 diffs)
• help/Fit Peaks.htm (modified) (6 diffs)
• help/Fit Peaks_files/filelist.xml (modified) (1 diff)
• help/Fit Peaks_files/image021.png (modified) (previous)

trunk/GSASIIindex.py

@@ -559 +559 @@
                                     print "%10.3f %3d %3d %10.5f %10.5f %10.5f %10.3f %10.3f %10.3f %10.2f %10.2f" % (M20,X20,Nc,a,b,c,alp,bet,gam,V,V1)
                                     if M20 >= 2.0:
-                                        cells.append([M20,X20,ibrav,a,b,c,alp,bet,gam,V,False])
+                                        cells.append([M20,X20,ibrav,a,b,c,alp,bet,gam,V,False,False])
                             if not GoOn:
                                 break
@@ -589 +589 @@
         return True,dmin,cells
     else:
-        return False,0,0
+        return False,0,[]
         
         

trunk/GSASIIpwdGUI.py

@@ -774 +774 @@
         UpdateInstrumentGrid(G2frame,data)
                 
-    def OnNewType(event):
-        insVal['Type'] = typePick.GetValue()
-        data = updateData(insVal,insRef)
-        if 'P' in insVal['Type']:
-            UpdateInstrumentGrid(G2frame,data)
-        
     def OnLamPick(event):
         lamType = lamPick.GetValue()
@@ -845 +839 @@
     G2frame.dataDisplay = wx.Panel(G2frame.dataFrame)
     instSizer = wx.FlexGridSizer(2,6,5,5)
-    instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Histogram Type:'),0,wx.ALIGN_CENTER_VERTICAL)
+    instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Histogram Type: '+insVal['Type']),0,wx.ALIGN_CENTER_VERTICAL)
     if 'P' in insVal['Type']:                   #powder data
         G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.InstMenu)
@@ -856 +850 @@
         G2frame.Bind(wx.EVT_MENU,OnInstFlagCopy,id=G2gd.wxID_INSTFLAGCOPY)
         G2frame.Bind(wx.EVT_MENU,OnWaveChange,id=G2gd.wxID_CHANGEWAVETYPE)        
-        typePick = wx.ComboBox(G2frame.dataDisplay,value=insVal['Type'],
-            choices=['PXC','PNC','PNT'],style=wx.CB_READONLY|wx.CB_DROPDOWN)
-        typePick.Bind(wx.EVT_COMBOBOX, OnNewType)
-        instSizer.Add(typePick,0,wx.ALIGN_CENTER_VERTICAL)
         if 'C' in insVal['Type']:               #constant wavelength
             #patch
@@ -954 +944 @@
 
     else:                       #single crystal data
-        typePick = wx.ComboBox(G2frame.dataDisplay,value=insVal['Type'],
-            choices=['SXC','SNC','SNT'],style=wx.CB_READONLY|wx.CB_DROPDOWN)
-        typePick.Bind(wx.EVT_COMBOBOX, OnNewType)
-        instSizer.Add(typePick,0,wx.ALIGN_CENTER_VERTICAL)
         if 'C' in insVal['Type']:               #constant wavelength
             instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Lam: (%10.6f)'%(insDef['Lam'])),
@@ -1579 +1565 @@
         PatternId = G2frame.PatternId    
         print 'Peak Indexing'
+        keepcells = []
         try:
             controls,bravais,cells,dmin = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Unit Cells List'))
-            cells = []
+            for cell in cells:
+                if cell[11]:
+                    keepcells.append(cell)
+        except IndexError:
+            pass
         except ValueError:
             G2frame.ErrorDialog('Error','Need to set controls in Unit Cell List first')
@@ -1590 +1581 @@
         G2frame.dataFrame.CopyCell.Enable(False)
         G2frame.dataFrame.RefineCell.Enable(False)
-        OK,dmin,cells = G2indx.DoIndexPeaks(peaks,inst[1],controls,bravais)
+        OK,dmin,newcells = G2indx.DoIndexPeaks(peaks,inst[1],controls,bravais)
+        cells = keepcells+newcells
         if OK:
             data = [controls,bravais,cells,dmin]
@@ -1607 +1599 @@
             G2frame.dataFrame.IndexPeaks.Enable(True)
             G2frame.dataFrame.MakeNewPhase.Enable(True)
-            wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
+        wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
                 
     def RefreshUnitCellsGrid(event):
@@ -1629 +1621 @@
                 else:
                     G2plt.PlotPatterns(G2frame)
+            elif c == 11:
+                if UnitCellsTable.GetValue(r,c):
+                    UnitCellsTable.SetValue(r,c,False)
+                else:
+                    UnitCellsTable.SetValue(r,c,True)
+                gridDisplay.ForceRefresh()                
         
     def MakeNewPhase(event):
@@ -1741 +1739 @@
     littleSizer.Add(bravSel,0,wx.ALIGN_CENTER_VERTICAL)
     littleSizer.Add(wx.StaticText(G2frame.dataDisplay,label=" Space group "),0,wx.ALIGN_CENTER_VERTICAL)
+    print controls
     spcSel = wx.Choice(G2frame.dataDisplay,choices=SPGlist[controls[5]])
     spcSel.SetSelection(SPGlist[controls[5]].index(controls[13]))
@@ -1800 +1799 @@
         wx.StaticText(parent=G2frame.bottom,label=' Indexing Result ')
         rowLabels = []
-        colLabels = ['M20','X20','use','Bravais','a','b','c','alpha','beta','gamma','Volume']
+        colLabels = ['M20','X20','use','Bravais','a','b','c','alpha','beta','gamma','Volume','Keep']
         Types = [wg.GRID_VALUE_FLOAT+':10,2',wg.GRID_VALUE_NUMBER,wg.GRID_VALUE_BOOL,wg.GRID_VALUE_STRING,]+ \
             3*[wg.GRID_VALUE_FLOAT+':10,5',]+3*[wg.GRID_VALUE_FLOAT+':10,3',]+ \
-            [wg.GRID_VALUE_FLOAT+':10,2']
+            [wg.GRID_VALUE_FLOAT+':10,2',wg.GRID_VALUE_BOOL]
         numRows = len(cells)
         table = []
         for cell in cells:
             rowLabels.append('')
-            row = cell[0:2]+[cell[-1]]+[bravaisSymb[cell[2]]]+cell[3:10]
+            row = cell[0:2]+[cell[-1]]+[bravaisSymb[cell[2]]]+cell[3:11]
             if cell[-1]:
                 A = G2lat.cell2A(cell[3:9])

trunk/help/Fit Peaks.htm

@@ -23 +23 @@
   <o:Author>Von Dreele</o:Author>
   <o:LastAuthor>Von Dreele</o:LastAuthor>
-  <o:Revision>20</o:Revision>
-  <o:TotalTime>306</o:TotalTime>
+  <o:Revision>22</o:Revision>
+  <o:TotalTime>429</o:TotalTime>
   <o:Created>2012-05-05T16:28:00Z</o:Created>
-  <o:LastSaved>2012-10-05T18:55:00Z</o:LastSaved>
-  <o:Pages>9</o:Pages>
-  <o:Words>1909</o:Words>
-  <o:Characters>10886</o:Characters>
+  <o:LastSaved>2012-10-16T19:18:00Z</o:LastSaved>
+  <o:Pages>2</o:Pages>
+  <o:Words>1952</o:Words>
+  <o:Characters>11133</o:Characters>
   <o:Company>Argonne National Laboratory</o:Company>
-  <o:Lines>90</o:Lines>
-  <o:Paragraphs>25</o:Paragraphs>
-  <o:CharactersWithSpaces>12770</o:CharactersWithSpaces>
+  <o:Lines>92</o:Lines>
+  <o:Paragraphs>26</o:Paragraphs>
+  <o:CharactersWithSpaces>13059</o:CharactersWithSpaces>
   <o:Version>14.00</o:Version>
  </o:DocumentProperties>
@@ -40 +40 @@
  </o:OfficeDocumentSettings>
 </xml><![endif]-->
-<link rel=dataStoreItem href="Fit%20Peaks_files/item0028.xml"
-target="Fit%20Peaks_files/props029.xml">
+<link rel=dataStoreItem href="Fit%20Peaks_files/item0030.xml"
+target="Fit%20Peaks_files/props031.xml">
 <link rel=themeData href="Fit%20Peaks_files/themedata.thmx">
 <link rel=colorSchemeMapping href="Fit%20Peaks_files/colorschememapping.xml">
@@ -1417 +1417 @@
 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
-add refinement of the peak positions. This can be done by clicking on all the refinement
-flags for the individual peaks or it is possible to set them all at the same
-time using this recipe: </p>
+add refinement of the peak positions. This can be done by clicking on all the
+refinement flags for the individual peaks or it is possible to set them all at
+the same time using this recipe: </p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -1480 +1480 @@
 
 <p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves
-corresponding to the values of the Gaussian U, V, W, Lorentzian X &amp; Y coefficients;
-‘+’ marks show the individual values based on the sig &amp; gam values for the
-peaks in Peak List. Select the refine flag checkbox for Gaussian <b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
+corresponding to the values of the Gaussian U, V, W, Lorentzian X &amp; Y
+coefficients; ‘+’ marks show the individual values based on the sig &amp; gam
+values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
+<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
 minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
@@ -1517 +1517 @@
 src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
 
-<p class=MsoListParagraphCxSpLast>The <span class=SpellE>Rwp</span> is ~6% as shown
-on the console window. Again the <b style='mso-bidi-font-weight:normal'><span
+<p class=MsoListParagraphCxSpLast>The <span class=SpellE>Rwp</span> is ~6% as
+shown on the console window. Again the <b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak List</span></b>
@@ -1817 +1817 @@
 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cancel</span></b>
-on the progress bar window. It may take more than one press to fully stop it.
-My result was </p>
+on the progress bar window. Notice the ‘<b style='mso-bidi-font-weight:normal'>keep’</b>
+column; this allows you to keep some solutions from one indexing run to the
+next. It may take more than one press to fully stop it. My result was </p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:527.25pt;
+ id="Picture_x0020_24" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:527.25pt;
  height:376.5pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
-src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
-
-<p class=MsoNormal>Notice an equally good M20 result with twice the volume. The
-plot shows every peak indexed including a couple of weak peaks not selected for
-the peak fitting.</p>
+src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
+
+<p class=MsoNormal>Notice two equally good M20 results with different volumes;
+other solutions may be obtained as you keep trying the indexing. Be sure to use
+keep to keep good ones as you try new indexing runs. The best solution is the
+one with the smaller volume. The plot shows every peak indexed including a
+couple of weak peaks not selected for the peak fitting.</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape

trunk/help/Fit Peaks_files/filelist.xml

@@ -1 +1 @@
 <xml xmlns:o="urn:schemas-microsoft-com:office:office">
  <o:MainFile HRef="../Fit%20Peaks.htm"/>
- <o:File HRef="item0028.xml"/>
- <o:File HRef="props029.xml"/>
+ <o:File HRef="item0030.xml"/>
+ <o:File HRef="props031.xml"/>
  <o:File HRef="themedata.thmx"/>
  <o:File HRef="colorschememapping.xml"/>