geometry_viewer.py 文件源码

def set_positions(self, positions=None):
        """ Set positions of atoms in the 3D display

        Args:
            positions (Matrix[length, shape=(*,3)]): positions to set atoms to - optional.
               If not provided, positions are taken from current positions of the molecule.

        Returns:

        """
        if positions is None:
            pos = self.mol.positions
        else:
            pos = positions

        self.positions = pos.value_in(u.angstrom).tolist()
        self._update_clipping(np.abs(pos.value_in(self.DISTANCE_UNITS)).max())