Changeset 446

Timestamp:

Dec 16, 2011 4:45:18 PM (10 years ago)

Author:

vondreele

Message:

continue refactoring of GSASIIgrid.py - DrawAtoms?
fix error in background calc & deriv

Location:

trunk

Files:

• GSASIIgrid.py (modified) (6 diffs)
• GSASIIpwd.py (modified) (2 diffs)

trunk/GSASIIgrid.py

@@ -231 +231 @@
         parent.Append(menu=MyHelp(self,helpType='Data'),title='&Help')
         
-    def _init_coll_DrawAtomsMenu(self,parent):
-        parent.Append(menu=self.DrawAtomEdit, title='Edit')
-        parent.Append(menu=MyHelp(self,helpType='Draw Atoms'),title='&Help')
-
     def _init_coll_PawleyMenu(self,parent):
         parent.Append(menu=self.PawleyEdit,title='Operations')
@@ -327 +323 @@
             help='Clear the texture coefficients' )
             
-    def _init_coll_DrawAtom_Items(self,parent):
-        parent.Append(id=wxID_DRAWATOMSTYLE, kind=wx.ITEM_NORMAL,text='Atom style',
-            help='Select atoms first')
-        parent.Append(id=wxID_DRAWATOMLABEL, kind=wx.ITEM_NORMAL,text='Atom label',
-            help='Select atoms first')
-        parent.Append(id=wxID_DRAWATOMCOLOR, kind=wx.ITEM_NORMAL,text='Atom color',
-            help='Select atoms first')
-        parent.Append(id=wxID_DRAWATOMRESETCOLOR, kind=wx.ITEM_NORMAL,text='Reset atom colors',
-            help='Resets all atom colors to defaults')
-        parent.Append(id=wxID_DRAWVIEWPOINT, kind=wx.ITEM_NORMAL,text='View point',
-            help='View point is 1st atom selected')
-        parent.Append(id=wxID_DRAWADDEQUIV, kind=wx.ITEM_NORMAL,text='Add atoms',
-            help='Add symmetry & cell equivalents to drawing set from selected atoms')
-        parent.Append(id=wxID_DRAWTRANSFORM, kind=wx.ITEM_NORMAL,text='Transform atoms',
-            help='Transform selected atoms by symmetry & cell translations')
-        parent.Append(id=wxID_DRAWFILLCOORD, kind=wx.ITEM_NORMAL,text='Fill CN-sphere',
-            help='Fill coordination sphere for selected atoms')            
-        parent.Append(id=wxID_DRAWFILLCELL, kind=wx.ITEM_NORMAL,text='Fill unit cell',
-            help='Fill unit cell with selected atoms')
-        parent.Append(id=wxID_DRAWDELETE, kind=wx.ITEM_NORMAL,text='Delete atoms',
-            help='Delete atoms from drawing set')
-
     def _init_coll_Pawley_Items(self,parent):
         parent.Append(id=wxID_PAWLEYLOAD, kind=wx.ITEM_NORMAL,text='Pawley create',
@@ -446 +420 @@
         self.DataMenu = wx.MenuBar()
         self.TextureMenu = wx.MenuBar()
-        self.DrawAtomsMenu = wx.MenuBar()
         self.PawleyMenu = wx.MenuBar()
         self.ImageMenu = wx.MenuBar()
@@ -463 +436 @@
         self.DataEdit = wx.Menu(title='')
         self.TextureEdit = wx.Menu(title='')
-        self.DrawAtomEdit = wx.Menu(title='')
         self.PawleyEdit = wx.Menu(title='')
         self.ImageEdit = wx.Menu(title='')
@@ -485 +457 @@
         self._init_coll_TextureMenu(self.TextureMenu)
         self._init_coll_Texture_Items(self.TextureEdit)
-        self._init_coll_DrawAtomsMenu(self.DrawAtomsMenu)
-        self._init_coll_DrawAtom_Items(self.DrawAtomEdit)
         self._init_coll_PawleyMenu(self.PawleyMenu)
         self._init_coll_Pawley_Items(self.PawleyEdit)
@@ -553 +523 @@
         self.DataDrawOptions = wx.MenuBar()
         self.DataDrawOptions.Append(menu=MyHelp(self,helpType='Draw Options'),title='&Help')
+        # menu for Data Editing Window / Phase / Draw Atoms tab
+        self.DrawAtomsMenu = wx.MenuBar()
+        self.DrawAtomEdit = wx.Menu(title='')
+        self.DrawAtomsMenu.Append(menu=self.DrawAtomEdit, title='Edit')
+        self.DrawAtomsMenu.Append(menu=MyHelp(self,helpType='Draw Atoms'),title='&Help')
+        self.DrawAtomEdit.Append(id=wxID_DRAWATOMSTYLE, kind=wx.ITEM_NORMAL,text='Atom style',
+            help='Select atoms first')
+        self.DrawAtomEdit.Append(id=wxID_DRAWATOMLABEL, kind=wx.ITEM_NORMAL,text='Atom label',
+            help='Select atoms first')
+        self.DrawAtomEdit.Append(id=wxID_DRAWATOMCOLOR, kind=wx.ITEM_NORMAL,text='Atom color',
+            help='Select atoms first')
+        self.DrawAtomEdit.Append(id=wxID_DRAWATOMRESETCOLOR, kind=wx.ITEM_NORMAL,text='Reset atom colors',
+            help='Resets all atom colors to defaults')
+        self.DrawAtomEdit.Append(id=wxID_DRAWVIEWPOINT, kind=wx.ITEM_NORMAL,text='View point',
+            help='View point is 1st atom selected')
+        self.DrawAtomEdit.Append(id=wxID_DRAWADDEQUIV, kind=wx.ITEM_NORMAL,text='Add atoms',
+            help='Add symmetry & cell equivalents to drawing set from selected atoms')
+        self.DrawAtomEdit.Append(id=wxID_DRAWTRANSFORM, kind=wx.ITEM_NORMAL,text='Transform atoms',
+            help='Transform selected atoms by symmetry & cell translations')
+        self.DrawAtomEdit.Append(id=wxID_DRAWFILLCOORD, kind=wx.ITEM_NORMAL,text='Fill CN-sphere',
+            help='Fill coordination sphere for selected atoms')            
+        self.DrawAtomEdit.Append(id=wxID_DRAWFILLCELL, kind=wx.ITEM_NORMAL,text='Fill unit cell',
+            help='Fill unit cell with selected atoms')
+        self.DrawAtomEdit.Append(id=wxID_DRAWDELETE, kind=wx.ITEM_NORMAL,text='Delete atoms',
+            help='Delete atoms from drawing set')
+
         
     def _init_ctrls(self, parent,name=None,size=None,pos=None):

trunk/GSASIIpwd.py

@@ -653 +653 @@
         wave = parmDict[pfx+'Lam1']
     q = 4.0*np.pi*npsind(xdata/2.0)/wave
-    SQ = (q/(4*np.pi))**2
+    SQ = (q/(4.*np.pi))**2
     FF = G2elem.GetFormFactorCoeff('Si')[0]
     ff = np.array(G2elem.ScatFac(FF,SQ)[0])**2
@@ -838 +838 @@
     for name in varyList:
         if 'Debye' in name:
-            ih,parm,id = name.split(':')
+            parm,id = name.split(':')
             ip = names.index(parm)
             dMdv[varyList.index(name)] = dMddb[3*int(id)+ip]