structure.py 文件源码

def get_relative_normed_coordinates(self, molecule):
        # ignore divide by zero warning
        #with warnings.catch_warnings():
        #    warnings.filterwarnings("ignore", r'invalid value encountered in divide')
        with np.errstate(divide="ignore", invalid="ignore"):
            return (molecule.coordinates - self.coordinates[None,:]) / self.distances[:,None]