Changeset 4564

Timestamp:

Sep 7, 2020 3:11:02 PM (3 years ago)

Author:

vondreele

Message:

add Roll Map capability to Map Peaks menu - only for charge flip maps

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIIdataGUI.py

@@ -6207 +6207 @@
         # Phase / Map peaks tab
         G2G.Define_wxId('wxID_PEAKSMOVE', 'wxID_PEAKSCLEAR','wxID_PEAKSUNIQUE', 'wxID_PEAKSDELETE','wxID_PEAKSSAVE','wxID_PEAKSDA',
-            'wxID_PEAKSDISTVP', 'wxID_PEAKSVIEWPT', 'wxID_FINDEQVPEAKS', 'wxID_SHOWBONDS','wxID_INVERTPEAKS',)
+            'wxID_PEAKSDISTVP', 'wxID_PEAKSVIEWPT', 'wxID_FINDEQVPEAKS', 'wxID_SHOWBONDS','wxID_INVERTPEAKS','wxID_ROLLMAP')
         self.MapPeaksMenu = wx.MenuBar()
         self.PrefillDataMenu(self.MapPeaksMenu)
@@ -6220 +6220 @@
         self.MapPeaksEdit.Append(G2G.wxID_FINDEQVPEAKS,'Equivalent peaks','Find equivalent peaks')
         self.MapPeaksEdit.Append(G2G.wxID_INVERTPEAKS,'Invert peak positions','Inverts map & peak positions')
+        self.MapPeaksEdit.Append(G2G.wxID_ROLLMAP,'Roll map','Roll map by specified steps')
         self.MapPeaksEdit.Append(G2G.wxID_PEAKSUNIQUE,'Unique peaks','Select unique set')
         self.MapPeaksEdit.Append(G2G.wxID_PEAKSSAVE,'Save peaks','Save peaks to csv file')

trunk/GSASIIphsGUI.py

@@ -11946 +11946 @@
         G2plt.PlotStructure(G2frame,data)
         
+    def OnRollMap(event):
+        if 'Map Peaks' in data:
+            if mapData['Flip'] != True:
+                print('Only valid for charge flip maps')
+                return
+            mapPeaks = data['Map Peaks']
+            generalData = data['General']
+            Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])            
+            mapData = generalData['Map']
+            dims = mapData['rho'].shape
+            dims = [[-D,D] for D in dims]
+            dlg = G2G.MultiDataDialog(G2frame,title='Roll map by steps',
+                prompts=['X steps (%d to %d)'%(dims[0][0],dims[0][1]),
+                         'Y steps (%d to %d)'%(dims[1][0],dims[1][1]),
+                         'Z steps (%d to %d)'%(dims[2][0],dims[2][1])],values=[0,0,0,],
+                    limits=dims,formats=['%6d','%6d','%6d'])
+            if dlg.ShowModal() == wx.ID_OK:
+                rollsteps = dlg.GetValues()
+                rollsteps = [int(R) for R in rollsteps]
+                mapData['rho'] = np.roll(np.roll(np.roll(mapData['rho'],rollsteps[0],axis=0),rollsteps[1],axis=1),rollsteps[2],axis=2)
+                steps = 1./np.array(dims)
+                dxy = rollsteps*steps.T[1]
+                for peak in mapPeaks:
+                    peak[1:4] += dxy
+                    peak[1:4] %= 1.
+                    peak[4] = np.sqrt(np.sum(np.inner(Amat,peak[1:4])**2))
+                FillMapPeaksGrid()
+                G2plt.PlotStructure(G2frame,data)
+            dlg.Destroy()
+        
     def OnPeaksEquiv(event):
         if 'Map Peaks' in data:
@@ -12503 +12533 @@
         G2frame.Bind(wx.EVT_MENU, OnPeaksEquiv, id=G2G.wxID_FINDEQVPEAKS)
         G2frame.Bind(wx.EVT_MENU, OnPeaksInvert, id=G2G.wxID_INVERTPEAKS)
+        G2frame.Bind(wx.EVT_MENU, OnRollMap, id=G2G.wxID_ROLLMAP)
         G2frame.Bind(wx.EVT_MENU, OnPeaksUnique, id=G2G.wxID_PEAKSUNIQUE)
         G2frame.Bind(wx.EVT_MENU, OnPeaksSave, id=G2G.wxID_PEAKSSAVE)