Chimie Théorique » QMX

#!/usr/bin/env python

import __future__

import gtk

import numpy as np

from ase.gui.languages import translate as _

from ase.gui.widgets import pack

class Execute(gtk.Window):

    def __init__(self, gui):

        gtk.Window.__init__(self)

        #self.window.set_position(gtk.WIN_POS_CENTER)

        #self.window.connect("destroy", lambda w: gtk.main_quit())

        #self.window.connect('delete_event', self.exit)

        self.set_title('Execute')

        vbox = gtk.VBox()

        pack(vbox, gtk.Label('Global: Use n, N, R, A, S:'))

        self.cmd1 = pack(vbox, gtk.Entry(43))

        pack(vbox, gtk.Label('Atoms: Use a, x, y, z, s, Z'))

        self.cmd2 = pack(vbox, gtk.Entry(43))

        #self.cmd1, self.cmd2 = pack(vbox, [gtk.Entry(23),gtk.Entry(23)])

        self.cmd1.connect('activate', self.execute)

        self.cmd2.connect('activate', self.execute)

        self.selected = gtk.CheckButton('Only selected atoms')

        pack(vbox, self.selected)

        self.add(vbox)

        vbox.show()

        self.show()

        self.gui = gui

    def execute(self, widget=None):

        cmd1 = self.cmd1.get_text()

        cmd2 = self.cmd2.get_text()

        if cmd1:

            code1 = compile(cmd1 + '\n', 'execute.py', 'single',

                            __future__.CO_FUTURE_DIVISION)

        if cmd2:

            code2 = compile(cmd2 + '\n', 'execute.py', 'single',

                            __future__.CO_FUTURE_DIVISION)

        gui = self.gui

        images = gui.images

        N = images.nimages

        n = images.natoms

        S = images.selected

        if self.selected.get_active():

            indices = np.where(S)[0]

        else:

            indices = range(n)

        for i in range(N):

            R = images.P[i]

            A = images.A[i]

            #fmax = sqrt(max((F**2).sum(1))

            if cmd1:

                exec code1

            if not cmd2:

                continue

            for a in indices:

                x, y, z = R[a]

                s = S[a]

                Z = images.Z[a]

                #f =

                exec code2

                S[a] = s

                R[a] = x, y, z

        gui.set_frame(gui.frame)

    python = execute