Changeset 752

Timestamp:

Sep 6, 2012 12:05:03 PM (10 years ago)

Author:

vondreele

Message:

add peak distance, view point selection & distance options
allow modification of view direction

Location:

trunk

Files:

• GSASIIgrid.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (7 diffs)

trunk/GSASIIgrid.py

@@ -41 +41 @@
 [ wxID_FOURCALC, wxID_FOURSEARCH, wxID_FOURCLEAR, wxID_PEAKSMOVE, wxID_PEAKSCLEAR, 
     wxID_CHARGEFLIP, wxID_PEAKSUNIQUE, wxID_PEAKSDELETE, wxID_PEAKSDA,
-] = [wx.NewId() for item in range(9)]
+    wxID_PEAKSDISTVP, wxID_PEAKSVIEWPT,
+] = [wx.NewId() for item in range(11)]
 
 [ wxID_PWDRADD, wxID_HKLFADD, wxID_DATADELETE,
@@ -54 +55 @@
     wxID_DRAWVIEWPOINT, wxID_DRAWTRANSFORM, wxID_DRAWDELETE, wxID_DRAWFILLCELL, 
     wxID_DRAWADDEQUIV, wxID_DRAWFILLCOORD, wxID_DRAWDISAGLTOR,  wxID_DRAWPLANE,
-] = [wx.NewId() for item in range(12)]
+    wxID_DRAWDISTVP,
+] = [wx.NewId() for item in range(13)]
 
 [ wxID_DRAWRESTRBOND, wxID_DRAWRESTRANGLE, wxID_DRAWRESTRPLANE, wxID_DRAWRESTRCHIRAL,
@@ -576 +578 @@
         self.DrawAtomEdit.Append(id=wxID_DRAWDELETE, kind=wx.ITEM_NORMAL,text='Delete atoms',
             help='Delete atoms from drawing set')
+        self.DrawAtomCompute.Append(id=wxID_DRAWDISTVP, kind=wx.ITEM_NORMAL,text='View pt. dist.',
+            help='Compute distance of selected atoms from view point')   
         self.DrawAtomCompute.Append(id=wxID_DRAWDISAGLTOR, kind=wx.ITEM_NORMAL,text='Dist. Ang. Tors.',
             help='Compute distance, angle or torsion for 2-4 selected atoms')   
@@ -620 +624 @@
         self.MapPeaksEdit.Append(id=wxID_PEAKSMOVE, kind=wx.ITEM_NORMAL,text='Move peaks', 
             help='Move selected peaks to atom list')
+        self.MapPeaksEdit.Append(id=wxID_PEAKSVIEWPT, kind=wx.ITEM_NORMAL,text='View point',
+            help='View point is 1st peak selected')
+        self.MapPeaksEdit.Append(id=wxID_PEAKSDISTVP, kind=wx.ITEM_NORMAL,text='View pt. dist.',
+            help='Compute distance of selected peaks from view point')   
         self.MapPeaksEdit.Append(id=wxID_PEAKSDA, kind=wx.ITEM_NORMAL,text='Calc dist/ang', 
             help='Calculate distance or angle for selection')

trunk/GSASIIphsGUI.py

@@ -2369 +2369 @@
         PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
         G2str.BestPlane(PlaneData)
+        
+    def OnDrawDistVP(event):
+        # distance to view point
+        indx = drawAtoms.GetSelectedRows()
+        if not indx:
+            print '***** ERROR - no atoms selected'
+            return
+        generalData = data['General']
+        Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])            
+        drawingData = data['Drawing']
+        viewPt = np.array(drawingData['viewPoint'][0])
+        print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
+        atomDData = drawingData['Atoms']
+        colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
+        cx = colLabels.index('x')
+        cn = colLabels.index('Name')
+        for i in indx:
+            atom = atomDData[i]
+            Dx = np.array(atom[cx:cx+3])-viewPt
+            dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
+            print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
     
     def OnDrawDAT(event):
@@ -2557 +2578 @@
                 G2plt.PlotStructure(G2frame,data)
                 
-                
+            def OnViewDir(event):
+                Obj = event.GetEventObject()
+                viewDir = Obj.GetValue().split()
+                try:
+                    VD = [float(viewDir[i]) for i in range(3)]
+                except (ValueError,IndexError):
+                    VD = drawingData['viewDir']
+                Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
+                drawingData['viewDir'] = VP
+                G2plt.PlotStructure(G2frame,data)
+                                
             showSizer = wx.BoxSizer(wx.VERTICAL)            
             lineSizer = wx.BoxSizer(wx.HORIZONTAL)
@@ -2567 +2598 @@
             VD = drawingData['viewDir']
             viewDir = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
-                style=wx.TE_READONLY,size=wx.Size(140,20),name='viewDir')
-            viewDir.SetBackgroundColour(VERY_LIGHT_GREY)
+                style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
+            viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
+            viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
             lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
             showSizer.Add(lineSizer)
@@ -4056 +4088 @@
                     wx.EndBusyCursor()
                 G2plt.PlotStructure(G2frame,data)
+                
+    def OnPeaksViewPoint(event):
+        # set view point
+        indx = MapPeaks.GetSelectedRows()
+        if not indx:
+            print '***** ERROR - no peaks selected'
+            return
+        mapPeaks = data['Map Peaks']
+        drawingData = data['Drawing']
+        drawingData['viewPoint'][0] = mapPeaks[indx[0]][1:4]
+        G2plt.PlotStructure(G2frame,data)
     
+    def OnPeaksDistVP(event):
+        # distance to view point
+        indx = MapPeaks.GetSelectedRows()
+        if not indx:
+            print '***** ERROR - no peaks selected'
+            return
+        generalData = data['General']
+        Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])            
+        mapPeaks = data['Map Peaks']
+        drawingData = data['Drawing']
+        viewPt = np.array(drawingData['viewPoint'][0])
+        print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
+        colLabels = [MapPeaks.GetColLabelValue(c) for c in range(MapPeaks.GetNumberCols())]
+        cx = colLabels.index('x')
+        cm = colLabels.index('mag')
+        for i in indx:
+            peak = mapPeaks[i]
+            Dx = np.array(peak[cx:cx+3])-viewPt
+            dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
+            print 'Peak: %5d mag= %8.2f distance = %.3f'%(i,peak[cm],dist)
+
     def OnPeaksDA(event):
         #distance, angle 
@@ -4073 +4137 @@
         else:
             print ' angle for atoms %s = %.2f'%(str(indx),G2mth.getRestAngle(xyz,Amat))
-                    
-                
+                                    
     def OnFourierMaps(event):
         generalData = data['General']
@@ -4287 +4350 @@
             G2frame.dataFrame.Bind(wx.EVT_MENU, FillUnitCell, id=G2gd.wxID_DRAWFILLCELL)
             G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomsDelete, id=G2gd.wxID_DRAWDELETE)
+            G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawDistVP, id=G2gd.wxID_DRAWDISTVP)
             G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawDAT, id=G2gd.wxID_DRAWDISAGLTOR)
             G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawPlane, id=G2gd.wxID_DRAWPLANE)
@@ -4311 +4375 @@
             G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.MapPeaksMenu)
             G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksMove, id=G2gd.wxID_PEAKSMOVE)
+            G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksViewPoint, id=G2gd.wxID_PEAKSVIEWPT)
+            G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDistVP, id=G2gd.wxID_PEAKSDISTVP)
             G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDA, id=G2gd.wxID_PEAKSDA)
             G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksUnique, id=G2gd.wxID_PEAKSUNIQUE)