symmetry.py 文件源码

def __init__(self, mol):
        self._current_shapes = []
        self.mol = mol
        self.tolerance = 0.3 * u.angstrom
        self.original_coords = mol.positions.copy()

        self.showing = ipy.HTML()
        self.viewer = mol.draw3d(width='650px')
        """:type viewer: moldesign.viewer.GeometryViewer"""

        self.description = ipy.HTML()
        self.symm_selector = ipy.Select()
        self.symm_selector.observe(self.show_symmetry, names='value')

        self.apply_button = ipy.Button(description='Symmetrize')
        self.apply_button.on_click(self.apply_selected_symmetry)

        self.reset_button = ipy.Button(description='Reset')
        self.reset_button.on_click(self.reset_coords)

        self.apply_all_button = ipy.Button(description='Apply all',
                                           layout=ipy.Layout(padding='10px'))
        self.apply_all_button.on_click(self.set_highest_symmetry)

        self.tolerance_descrip = ipy.HTML(u'<small>tolerance/\u212B</small>',)
        self.tolerance_chooser = ipy.BoundedFloatText(value=self.tolerance.value_in(u.angstrom),
                                                      min=0.0)

        self.recalculate_button = ipy.Button(description='Recalculate')
        self.recalculate_button.on_click(self.coords_changed)

        self.symm_pane = VBox([self.description,
                               self.symm_selector,
                               HBox([self.apply_button, self.reset_button]),
                               self.apply_all_button,
                               HBox([self.tolerance_chooser, self.recalculate_button]),
                               self.tolerance_descrip],
                              layout=ipy.Layout(width='325px'))

        self.symmetry = None
        self.coords_changed()

        self.hbox = HBox([VBox([self.viewer, self.showing]), self.symm_pane])
        super().__init__([self.hbox])