Пример #1
0
Файл: ag.py Проект: uu1477/MyAse
    def run(opt, args):
        images = Images()

        if opt.aneb:
            opt.image_number = '-1'

        if len(args) > 0:
            from ase.io import string2index
            try:
                images.read(args, string2index(opt.image_number))
            except IOError as e:
                if len(e.args) == 1:
                    parser.error(e.args[0])
                else:
                    parser.error(e.args[1] + ': ' + e.filename)
        else:
            images.initialize([Atoms()])

        if opt.interpolate:
            images.interpolate(opt.interpolate)

        if opt.aneb:
            images.aneb()

        if opt.repeat != '1':
            r = opt.repeat.split(',')
            if len(r) == 1:
                r = 3 * r
            images.repeat_images([int(c) for c in r])

        if opt.radii_scale:
            images.set_radii(opt.radii_scale)

        if opt.output is not None:
            images.write(opt.output,
                         rotations=opt.rotations,
                         show_unit_cell=opt.show_unit_cell)
            opt.terminal = True

        if opt.terminal:
            if opt.graph is not None:
                data = images.graph(opt.graph)
                for line in data.T:
                    for x in line:
                        print(x, end=' ')
                    print()
        else:
            from ase.gui.gui import GUI
            import ase.gui.gtkexcepthook
            ase
            gui = GUI(images, opt.rotations, opt.show_unit_cell, opt.bonds)
            gui.run(opt.graph)
Пример #2
0
    def run(opt, args):
        images = Images()

        if opt.aneb:
            opt.image_number = '-1'

        if len(args) > 0:
            from ase.io import string2index
            images.read(args, string2index(opt.image_number))
        else:
            images.initialize([Atoms()])

        if opt.interpolate:
            images.interpolate(opt.interpolate)

        if opt.aneb:
            images.aneb()

        if opt.repeat != '1':
            r = opt.repeat.split(',')
            if len(r) == 1:
                r = 3 * r
            images.repeat_images([int(c) for c in r])

        if opt.radii_scale:
            images.set_radii(opt.radii_scale)

        if opt.output is not None:
            images.write(opt.output, rotations=opt.rotations,
                         show_unit_cell=opt.show_unit_cell)
            opt.terminal = True

        if opt.terminal:
            if opt.graph is not None:
                data = images.graph(opt.graph)
                for line in data.T:
                    for x in line:
                        print(x, end=' ')
                    print()
        else:
            from ase.gui.gui import GUI
            import ase.gui.gtkexcepthook
            ase
            gui = GUI(images, opt.rotations, opt.show_unit_cell, opt.bonds)
            gui.run(opt.graph)
Пример #3
0
Файл: ag.py Проект: lqcata/ase
    def run(opt, args):
        images = Images()

        if opt.aneb:
            opt.image_number = '-1'

        if len(args) > 0:
            from ase.io import string2index
            images.read(args, string2index(opt.image_number))
        else:
            images.initialize([Atoms()])

        if opt.interpolate:
            images.interpolate(opt.interpolate)

        if opt.aneb:
            images.aneb()

        if opt.repeat != '1':
            r = opt.repeat.split(',')
            if len(r) == 1:
                r = 3 * r
            images.repeat_images([int(c) for c in r])

        if opt.output is not None:
            images.write(opt.output,
                         rotations=opt.rotations,
                         show_unit_cell=opt.show_unit_cell)
            opt.terminal = True

        if opt.terminal:
            if opt.graph is not None:
                data = images.graph(opt.graph)
                for line in data.T:
                    for x in line:
                        print x,
                    print
        else:
            from ase.gui.gui import GUI
            import ase.gui.gtkexcepthook
            gui = GUI(images, opt.rotations, opt.show_unit_cell, opt.bonds)
            gui.run(opt.graph)