Changeset 774

Timestamp:

Oct 3, 2012 10:36:22 AM (11 years ago)

Author:

vondreele

Message:

Add find equivalent peaks to mappeaks

Location:

trunk

Files:

• GSASIIgrid.py (modified) (2 diffs)
• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIIgrid.py

@@ -41 +41 @@
 [ wxID_FOURCALC, wxID_FOURSEARCH, wxID_FOURCLEAR, wxID_PEAKSMOVE, wxID_PEAKSCLEAR, 
     wxID_CHARGEFLIP, wxID_PEAKSUNIQUE, wxID_PEAKSDELETE, wxID_PEAKSDA,
-    wxID_PEAKSDISTVP, wxID_PEAKSVIEWPT,
-] = [wx.NewId() for item in range(11)]
+    wxID_PEAKSDISTVP, wxID_PEAKSVIEWPT, wxID_FINDEQVPEAKS,
+] = [wx.NewId() for item in range(12)]
 
 [ wxID_PWDRADD, wxID_HKLFADD, wxID_DATADELETE,
@@ -760 +760 @@
         self.MapPeaksEdit.Append(id=wxID_PEAKSDA, kind=wx.ITEM_NORMAL,text='Calc dist/ang', 
             help='Calculate distance or angle for selection')
+        self.MapPeaksEdit.Append(id=wxID_FINDEQVPEAKS, kind=wx.ITEM_NORMAL,text='Equivalent peaks', 
+            help='Find equivalent peaks')
         self.MapPeaksEdit.Append(id=wxID_PEAKSUNIQUE, kind=wx.ITEM_NORMAL,text='Unique peaks', 
             help='Select unique set')

trunk/GSASIImath.py

@@ -918 +918 @@
         X.append(D[key])
     return X
+
+def PeaksEquiv(data,Ind):
+
+    def Duplicate(xyz,peaks,Amat):
+        if True in [np.allclose(np.inner(Amat,xyz),np.inner(Amat,peak),atol=0.5) for peak in peaks]:
+            return True
+        return False
+                            
+    generalData = data['General']
+    cell = generalData['Cell'][1:7]
+    Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
+    A = G2lat.cell2A(cell)
+    SGData = generalData['SGData']
+    mapPeaks = data['Map Peaks']
+    XYZ = np.array([xyz[1:4] for xyz in mapPeaks])
+    Indx = {}
+    for ind in Ind:
+        xyz = np.array(mapPeaks[ind][1:4])
+        xyzs = np.array([equiv[0] for equiv in G2spc.GenAtom(xyz,SGData,Move=True)]) 
+        for jnd,xyz in enumerate(XYZ):       
+            Indx[jnd] = Duplicate(xyz,xyzs,Amat)
+    Ind = []
+    for ind in Indx:
+        if Indx[ind]:
+            Ind.append(ind)
+    return Ind
                 
 def PeaksUnique(data,Ind):
+#    XYZE = np.array([[equiv[0] for equiv in G2spc.GenAtom(xyz[1:4],SGData,Move=True)] for xyz in mapPeaks]) #keep this!!
 
     def noDuplicate(xyz,peaks,Amat):

trunk/GSASIIphsGUI.py

@@ -4155 +4155 @@
         FillMapPeaksGrid()
         G2plt.PlotStructure(G2frame,data)
+        
+    def OnPeaksEquiv(event):
+        if 'Map Peaks' in data:
+            mapPeaks = data['Map Peaks']
+            Ind = MapPeaks.GetSelectedRows()
+            if Ind:
+                wx.BeginBusyCursor()
+                try:
+                    Ind = G2mth.PeaksEquiv(data,Ind)
+                    for r in range(MapPeaks.GetNumberRows()):
+                        if r in Ind:
+                            MapPeaks.SelectRow(r,addToSelected=True)
+                        else:
+                            MapPeaks.DeselectRow(r)
+                finally:
+                    wx.EndBusyCursor()
+                G2plt.PlotStructure(G2frame,data)        
                 
     def OnPeaksUnique(event):
@@ -4457 +4474 @@
             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, OnPeaksEquiv, id=G2gd.wxID_FINDEQVPEAKS)
             G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksUnique, id=G2gd.wxID_PEAKSUNIQUE)
             G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDelete, id=G2gd.wxID_PEAKSDELETE)