Commit 2a25af75 authored by eric pellegrini's avatar eric pellegrini
Browse files

Added a new configurator widget for AtomsList configurator

parent 9e4f94fa
#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()
\ No newline at end of file
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