Chimie Théorique » QMX

# -*- coding: utf-8 -*-

from math import sqrt, pi, acos

import gtk

import numpy as np

from ase.data import chemical_symbols as symbols

from ase.data import atomic_names as names

from ase.gui.widgets import pack

from ase.gui.languages import translate as _

def formula(Z):

    hist = {}

    for z in Z:

        if z in hist:

            hist[z] += 1

        else:

            hist[z] = 1

    text = ''

    Z = hist.keys()

    Z.sort()

    for z in Z:

        text += symbols[z]

        n = hist[z]

        if n > 1:

            text += '<sub>%d</sub>' % n

    return text

class Status:

    def __init__(self, vbox):

        self.eventbox = gtk.EventBox()

        self.label = gtk.Label()

        self.eventbox.add(self.label)

        self.label.show()

        if gtk.pygtk_version < (2, 12):

            self.set_tip(self.eventbox, _('Tip for status box ...'))

        else:

            self.eventbox.set_tooltip_text(_('Tip for status box ...'))

        pack(vbox, self.eventbox)

        self.ordered_indices = []

    def status(self):

        # use where here:  XXX

        indices = np.arange(self.images.natoms)[self.images.selected]

        ordered_indices = self.images.selected_ordered

        n = len(indices)

        self.nselected = n

        if n == 0:

            self.label.set_text('')

            return

        Z = self.images.Z[indices]

        R = self.R[indices]

        if n == 1:

            tag = self.images.T[indices][0]

            mom = self.images.M[self.frame][indices]

            text = (u' #%d %s (%s): %.3f Å, %.3f Å, %.3f Å ' %

                    ((indices[0], names[Z[0]], symbols[Z[0]]) + tuple(R[0])))

            text+=' tag=%s mom=%1.2f' % (tag, mom)

        elif n == 2:

            D = R[0] - R[1]

            d = sqrt(np.dot(D, D))

            text = u' %s-%s: %.3f Å' % (symbols[Z[0]], symbols[Z[1]], d)

        elif n == 3:

            d = []

            for c in range(3):

                D = R[c] - R[(c + 1) % 3]

                d.append(np.dot(D, D))

            a = []

            for c in range(3):

                t1 = 0.5 * (d[c] + d[(c + 1) % 3] - d[(c + 2) % 3])

                t2 = sqrt(d[c] * d[(c + 1) % 3])

                try:

                    t3 = acos(t1 / t2)

                except ValueError:

                    if t1 > 0:

                        t3 = 0

                    else:

                        t3 = pi

                a.append(t3 * 180 / pi)

            text = (u' %s-%s-%s: %.1f°, %.1f°, %.1f°' %

                    tuple([symbols[z] for z in Z] + a))

        elif len(ordered_indices) == 4:

            R = self.R[ordered_indices]

            Z = self.images.Z[ordered_indices]

            a    = R[1]-R[0]

            b    = R[2]-R[1]

            c    = R[3]-R[2]

            bxa  = np.cross(b,a)

            bxa /= np.sqrt(np.vdot(bxa,bxa))

            cxb  = np.cross(c,b)

            cxb /= np.sqrt(np.vdot(cxb,cxb))

            angle = np.vdot(bxa,cxb)

            if angle < -1: angle = -1

            if angle >  1: angle =  1

            angle = np.arccos(angle)

            if (np.vdot(bxa,c)) > 0: angle = 2*np.pi-angle

            angle = angle*180.0/np.pi

            text = ( u'dihedral %s->%s->%s->%s: %.1f°' % tuple([symbols[z] for z in Z]+[angle]))

        else:

            text = ' ' + formula(Z)

        self.label.set_markup(text)

if __name__ == '__main__':

    import os

    os.system('python gui.py')