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)
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)
def run(args): from ase.gui.images import Images from ase.atoms import Atoms images = Images() if args.filenames: from ase.io import string2index images.read(args.filenames, string2index(args.image_number)) else: images.initialize([Atoms()]) if args.interpolate: images.interpolate(args.interpolate) if args.repeat != '1': r = args.repeat.split(',') if len(r) == 1: r = 3 * r images.repeat_images([int(c) for c in r]) if args.radii_scale: images.set_radii(args.radii_scale) if args.output is not None: images.write(args.output, rotations=args.rotations, show_unit_cell=args.show_unit_cell) args.terminal = True if args.terminal: if args.graph is not None: data = images.graph(args.graph) for line in data.T: for x in line: print(x, end=' ') print() else: from ase.gui.gui import GUI gui = GUI(images, args.rotations, args.show_unit_cell, args.bonds) gui.run(args.graph)