Added a new configurator widget for AtomsList configurator

MDANSE/App/GUI/Framework/Widgets/AtomsListWidget.py

+#MDANSE : Molecular Dynamics Analysis for Neutron Scattering Experiments
+#------------------------------------------------------------------------------------------
+#Copyright (C)
+#2015- Eric C. Pellegrini Institut Laue-Langevin
+#BP 156
+#6, rue Jules Horowitz
+#38042 Grenoble Cedex 9
+#France
+#pellegrini[at]ill.fr
+#goret[at]ill.fr
+#aoun[at]ill.fr
+#
+#This library is free software; you can redistribute it and/or
+#modify it under the terms of the GNU Lesser General Public
+#License as published by the Free Software Foundation; either
+#version 2.1 of the License, or (at your option) any later version.
+#
+#This library is distributed in the hope that it will be useful,
+#but WITHOUT ANY WARRANTY; without even the implied warranty of
+#MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+#Lesser General Public License for more details.
+#
+#You should have received a copy of the GNU Lesser General Public
+#License along with this library; if not, write to the Free Software
+#Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
+
+''' 
+Created on Jun 30, 2015
+
+:author: Eric C. Pellegrini
+'''
+
+import os
+
+import wx
+
+from MDANSE import LOGGER
+from MDANSE.App.GUI.Framework.Widgets.UserDefinitionWidget import UserDefinitionsDialog, UserDefinitionWidget
+from MDANSE.MolecularDynamics.Trajectory import find_atoms_in_molecule, get_chemical_objects_dict
+
+class AtomsListDialog(UserDefinitionsDialog):
+
+    def __init__(self, parent, trajectory, nAtoms):
+        
+        self._parent = parent
+
+        self._trajectory = trajectory
+    
+        self._nAtoms = nAtoms
+        
+        self._selectedAtoms = []
+                
+        target = os.path.basename(self._trajectory.filename)
+        
+        section = "%d_atoms_list" % self._nAtoms
+
+        UserDefinitionsDialog.__init__(self, parent, target, section, wx.ID_ANY, title="%d Atoms selection dialog" % nAtoms,style=wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER|wx.MINIMIZE_BOX|wx.MAXIMIZE_BOX)
+                        
+    def build_dialog(self):
+
+        panel = wx.ScrolledWindow(self, wx.ID_ANY, size=self.GetSize())
+        panel.SetScrollbars(20,20,50,50)
+        
+        sizer = wx.BoxSizer(wx.VERTICAL)
+        
+        sb = wx.StaticBox(panel, wx.ID_ANY, label = "Atom selection")
+        sbSizer = wx.StaticBoxSizer(sb, wx.HORIZONTAL)
+        
+        gbSizer = wx.GridBagSizer(5,5)
+        
+        label1 = wx.StaticText(panel, wx.ID_ANY, label="Molecules")
+        label2 = wx.StaticText(panel, wx.ID_ANY, label="Atoms")
+
+        gbSizer.Add(label1, (0,0), flag=wx.EXPAND)
+        gbSizer.Add(label2, (0,1), flag=wx.EXPAND)
+    
+        self._molecules = wx.ListBox(panel, wx.ID_ANY, style = wx.LB_SINGLE|wx.LB_NEEDED_SB)
+        self._molecularContents = get_chemical_objects_dict(self._trajectory.universe)
+        self._molecules.SetItems(sorted(self._molecularContents.keys()))        
+
+        self._atoms = wx.ListBox(panel, wx.ID_ANY, style = wx.LB_MULTIPLE|wx.LB_NEEDED_SB)
+        
+        gbSizer.Add(self._molecules, (1,0), flag=wx.EXPAND)
+        gbSizer.Add(self._atoms    , (1,1), flag=wx.EXPAND)
+        
+        gbSizer.AddGrowableRow(1)
+        gbSizer.AddGrowableCol(0)
+        gbSizer.AddGrowableCol(1)
+        
+        sbSizer.Add(gbSizer, 1, wx.EXPAND|wx.ALL, 5)
+
+        setButton  = wx.Button(panel, wx.ID_ANY, label="Set")
+        self._resultsTextCtrl  = wx.TextCtrl(panel, wx.ID_ANY, style=wx.TE_READONLY|wx.TE_MULTILINE)
+
+        sizer.Add(sbSizer,1,wx.EXPAND|wx.ALL,5)
+        sizer.Add(setButton,0,wx.EXPAND|wx.ALL,5)
+        sizer.Add(self._resultsTextCtrl,1,wx.EXPAND|wx.ALL,5)
+
+        panel.SetSizer(sizer)
+
+        self._mainSizer.Add(panel, 1, wx.EXPAND|wx.ALL, 5)
+                
+        self.Bind(wx.EVT_BUTTON, self.on_set_user_definition, setButton)
+        self.Bind(wx.EVT_LISTBOX, self.on_select_molecule, self._molecules)
+        self.Bind(wx.EVT_LISTBOX, self.on_select_atom, self._atoms)
+
+    def set_user_definition(self):
+
+        self._ud.clear()
+
+        if len(self._selectedAtoms) != self._nAtoms:
+            LOGGER('You must select %d atoms.' % self._nAtoms,'error',['dialog'])
+            return
+
+        molecule = str(self._molecules.GetStringSelection())
+        atoms = tuple(str(self._atoms.GetString(idx)) for idx in self._selectedAtoms)
+
+        self._ud = {}
+        self._ud['parameters'] = (molecule,atoms)
+        self._ud['indexes'] = find_atoms_in_molecule(self._trajectory.universe,molecule, atoms, True)
+                        
+    def on_set_user_definition(self,event=None):
+
+        self._resultsTextCtrl.Clear()
+        
+        self.set_user_definition()
+        if not self._ud:
+            return
+            
+        molecule,atoms = self._ud['parameters']
+            
+        self._resultsTextCtrl.AppendText('Molecule = %s ; Atoms = %s\nIndexes:\n' % (molecule,atoms))
+        for idxs in self._ud['indexes']:
+            line = "   ;   ".join(["Atom %d : %s" % (i,v) for i,v in enumerate(idxs)])
+            self._resultsTextCtrl.AppendText(line)
+            self._resultsTextCtrl.AppendText('\n')
+        
+    def on_select_atom(self, event):
+        
+        selection = self._atoms.GetSelections()
+                
+        if len(selection) > self._nAtoms:
+            self._atoms.DeselectAll()
+            for idx in self._selectedAtoms:
+                self._atoms.SetSelection(idx,True)
+        else:
+            self._selectedAtoms = selection
+                            
+    def on_select_molecule(self, event):
+        
+        atomsList = self._molecularContents[event.GetString()][0].atomList()
+        atomNames = sorted(set([at.name for at in atomsList]))
+        
+        self._atoms.SetItems(atomNames)
+            
+    def validate(self):
+
+        if not self._ud:
+            return None
+                        
+        return self._ud
+
+class AtomListWidget(UserDefinitionWidget):
+        
+    type = "atoms_list"
+    
+    def initialize(self):
+        
+        UserDefinitionWidget.initialize(self)
+        
+        self.type = "%d_atoms_list" % self.configurator.nAtoms
+        
+    def on_new_user_definition(self,event):
+        
+        atomsListDlg = AtomsListDialog(self,self._trajectory,self.configurator.nAtoms)
+        
+        atomsListDlg.ShowModal()
+            
+        atomsListDlg.Destroy()
+        
+if __name__ == "__main__":
+    
+    from MMTK.Trajectory import Trajectory
+    
+    t = Trajectory(None,"../../../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc","r")
+    
+    app = wx.App(False)
+                
+    p = AtomsListDialog(None,t,2)
+                
+    p.ShowModal()
+    
+    p.Destroy()
+    
+    app.MainLoop()            
+                    
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