Пример #1
0
    def test_mapping_pbc(self):
        frame = Frame(self.data_dir.joinpath("pbcwater.gro"))

        mapping = Mapping(self.data_dir.joinpath("water.map"), DummyOptions)
        cg_frame = mapping.apply(frame)

        np.testing.assert_allclose(
            frame.atom(0).coords,
            cg_frame.atom(0).coords)