Changeset 527

Timestamp:

Apr 3, 2012 1:26:28 PM (12 years ago)

Author:

vondreele

Message:

more on map peak fitting
add a global for htmlFirstUse
fix periodic table display in unix/linux
fix setting of atom type in linux

Location:

trunk

Files:

• GSASIIElemGUI.py (modified) (5 diffs)
• GSASIIgrid.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (3 diffs)

trunk/GSASIIElemGUI.py

@@ -10 +10 @@
 ########### SVN repository information ###################
 import wx
+import os
 import wx.lib.colourselect as wscs
 class PickElement(wx.Dialog):
@@ -19 +20 @@
               style=wx.DEFAULT_DIALOG_STYLE, title='Pick Element')
         import ElementTable as ET
-        self.SetClientSize(wx.Size(770, 250))
+        self.butWid = 55
+        if 'nt' in os.name:
+            self.butWid = 40
+        self.SetClientSize(wx.Size(130+16*self.butWid, 250))
         
         i=0
@@ -28 +32 @@
                 color=E[6]
             PickElement.ElButton(self,name=E[0],
-               pos=wx.Point(E[1]*40+25,E[2]*24+24),tip=E[3],color=color,oneOnly=oneOnly)
+               pos=wx.Point(E[1]*self.butWid+25,E[2]*24+24),tip=E[3],color=color,oneOnly=oneOnly)
             i+=1
 
@@ -38 +42 @@
         if oneOnly:
             El = wscs.ColourSelect(label=name[0], parent=self,colour=color,
-                pos=pos, size=wx.Size(40,23), style=wx.RAISED_BORDER)
+                pos=pos, size=wx.Size(self.butWid,23), style=wx.RAISED_BORDER)
 #            El.SetLabel(name)
             El.Bind(wx.EVT_BUTTON, self.OnElButton)
         else:
-            El = wx.ComboBox(choices=name, parent=self, pos=pos, size=wx.Size(40,23),
+            El = wx.ComboBox(choices=name, parent=self, pos=pos, size=wx.Size(self.butWid,23),
                 style=wx.CB_READONLY, value=name[0])
             El.Bind(wx.EVT_COMBOBOX,self.OnElButton)
@@ -50 +54 @@
 
     def OnElButton(self, event):
-        El = event.GetEventObject().GetLabel()
+        El = event.GetEventObject().GetValue()
         self.Elem = El
         self.EndModal(wx.ID_OK)        

trunk/GSASIIgrid.py

@@ -99 +99 @@
 def ShowHelp(helpType,frame):
     '''Called to bring up a web page for documentation.'''
+    global htmlFirstUse
     # look up a definition for help info from dict
     helplink = helpLocDict.get(helpType)

trunk/GSASIIphsGUI.py

@@ -3461 +3461 @@
     
     def OnSearchMaps(event):
+        
+        def findRoll(rhoMask,mapHalf):
+            indx = np.array(ma.nonzero(rhoMask)).T
+            rhoList = np.array([rho[i,j,k] for i,j,k in indx])
+            rhoMax = np.max(rhoList)
+            return mapHalf-indx[np.argmax(rhoList)]
+            
         generalData = data['General']
         phaseName = generalData['Name']
@@ -3471 +3478 @@
             contLevel = mapData['cutOff']*mapData['rhoMax']/100.
             rho = copy.copy(mapData['rho'])     #don't mess up original
+            mapHalf = np.array(rho.shape)/2
+            step = max(1.0,1./mapData['Resolution'])
+            steps = 3*np.array(3*[step,])
         except KeyError:
             print '**** ERROR - Fourier map not defined'
@@ -3476 +3486 @@
         peaks = []
         while True:
-            rhoMask = ma.array(rho,mask=(mapData['rho']<contLevel))
-            indx = np.array(ma.nonzero(rhoMask)).T
-            rhoList = np.array([rho[i,j,k] for i,j,k in indx])
-            rhoMax = np.max(rhoList)
-            rMI = indx[np.argmax(rhoList)]
-            print rMI,rhoMax
+            rhoMask = ma.array(rho,mask=(rho<contLevel))
+            rMI = findRoll(rhoMask,mapHalf)
+            rho = np.roll(np.roll(np.roll(rho,rMI[0],axis=0),rMI[1],axis=1),rMI[2],axis=2)
+            rMM = mapHalf-steps
+            rMP = mapHalf+steps
+            
+
+            rho = np.roll(np.roll(np.roll(rho,-rMI[2],axis=2),-rMI[1],axis=1),-rMI[0],axis=0)
             break
-#            steps = 1./np.array(rho.shape)
-#            rhoXYZ = indx*steps
         print 'search Fourier map'