Changeset 1915 for trunk/GSASIIgrid.py

Timestamp:

Jun 30, 2015 3:52:34 PM (10 years ago)

Author:

vondreele

Message:

start on riding constraints - works for atom frac,x,y,z; skipping u's for now.
start on an add H atoms tool - just the GUI (hidden for now)
more twin work.
removed GSASII.BAT - it didn't work on many user's systems.
need a H atom geometry fixup routine

Location:

trunk

Files:

• . (modified) (1 prop)
• GSASIIgrid.py (modified) (7 diffs)

trunk ¶

@@ -1 +1 @@
 Exercises
+GSASII.BAT

@@ -1 +1 @@
 Exercises
+GSASII.BAT

trunk/GSASIIgrid.py ¶

@@ -67 +67 @@
     wxID_ATOMSMODIFY, wxID_ATOMSTRANSFORM, wxID_ATOMSVIEWADD, wxID_ATOMVIEWINSERT,
     wxID_RELOADDRAWATOMS,wxID_ATOMSDISAGL,wxID_ATOMMOVE,wxID_MAKEMOLECULE,
-    wxID_ASSIGNATMS2RB,wxID_ATOMSPDISAGL, wxID_ISODISP,
-] = [wx.NewId() for item in range(15)]
+    wxID_ASSIGNATMS2RB,wxID_ATOMSPDISAGL, wxID_ISODISP,wxID_ADDHATOM,
+] = [wx.NewId() for item in range(16)]
 
 [ wxID_DRAWATOMSTYLE, wxID_DRAWATOMLABEL, wxID_DRAWATOMCOLOR, wxID_DRAWATOMRESETCOLOR, 
@@ -116 +116 @@
 ] = [wx.NewId() for item in range(6)]
 
-[ wxID_CONSTRAINTADD,wxID_EQUIVADD,wxID_HOLDADD,wxID_FUNCTADD,
+[ wxID_CONSTRAINTADD,wxID_EQUIVADD,wxID_HOLDADD,wxID_FUNCTADD,wxID_ADDRIDING,
   wxID_CONSPHASE, wxID_CONSHIST, wxID_CONSHAP, wxID_CONSGLOBAL,wxID_EQUIVALANCEATOMS,
-] = [wx.NewId() for item in range(9)]
+] = [wx.NewId() for item in range(10)]
 
 [ wxID_RESTRAINTADD, wxID_RESTSELPHASE,wxID_RESTDELETE, wxID_RESRCHANGEVAL, 
@@ -622 +622 @@
             help='Add equivalences between atom parameter values')
         self.ConstraintEdit.Enable(wxID_EQUIVALANCEATOMS,False)
+        self.ConstraintEdit.Append(id=wxID_ADDRIDING, kind=wx.ITEM_NORMAL,text='Add riding constraints',
+            help='Add riding constraints between atom parameter values')
+        self.ConstraintEdit.Enable(wxID_ADDRIDING,False)
+        wxID_ADDRIDING
         self.PostfillDataMenu()
 
@@ -1128 +1132 @@
         self.AtomEdit.Append(id=wxID_ATOMVIEWINSERT, kind=wx.ITEM_NORMAL,text='Insert view point',
             help='Select atom row to insert before; inserted as an H atom')
+        self.AtomEdit.Append(id=wxID_ADDHATOM, kind=wx.ITEM_NORMAL,text='Insert H atoms',
+            help='Insert H atoms in standard positions bonded to selected atoms')
         self.AtomEdit.Append(id=wxID_ATOMMOVE, kind=wx.ITEM_NORMAL,text='Move atom to view point',
             help='Select single atom to move')
@@ -1419 +1425 @@
     if 'UsrReject' not in data:
         data['UsrReject'] = {'minF/sig':0,'MinExt':0.01,'MaxDF/F':20.,'MaxD':500.,'MinD':0.05}
-     
+    if 'HatomFix' not in data:
+        data['HatomFix'] = False
     
     #end patch
@@ -1509 +1516 @@
         def OnFsqRef(event):
             data['F**2'] = fsqRef.GetValue()
+            
+        def OnHatomFix(event):
+            data['HatomFix'] = Hfix.GetValue()
         
         def OnUsrRej(event):
@@ -1567 +1577 @@
                 usrrej.Bind(wx.EVT_KILL_FOCUS,OnUsrRej)
                 LSSizer.Add(usrrej,0,WACV)
+        Hfix = wx.CheckBox(G2frame.dataDisplay,-1,label='Regularize H atoms? ')
+        Hfix.SetValue(data['HatomFix'])
+        Hfix.Bind(wx.EVT_CHECKBOX,OnHatomFix)
+#        LSSizer.Add(Hfix,0,WACV)   #for now
         return LSSizer
         

@@ -1 +1 @@
 Exercises
+GSASII.BAT