def test_frame_output_gro(self):
frame = Frame(self.data_dir.joinpath("water.gro"))
with tempfile.TemporaryDirectory() as tmpdir:
tmp_path = pathlib.Path(tmpdir)
frame.save(tmp_path.joinpath("water-out.gro"))
self.assertTrue(
filecmp.cmp(
self.data_dir.joinpath("water.gro"),
tmp_path.joinpath("water-out.gro"),
))
def test_frame_write_xtc(self):
"""Test that :class:`Frame` can save a trajectory file."""
frame = Frame(self.data_dir.joinpath("water.gro"),
self.data_dir.joinpath("water.xtc"))
with tempfile.TemporaryDirectory() as tmpdir:
tmp_path = pathlib.Path(tmpdir)
frame.save(tmp_path.joinpath("water.xtc"))
self.assertTrue(
util.compare_trajectories(
self.data_dir.joinpath("water.xtc"),
tmp_path.joinpath("water.xtc"),
topology_file=self.data_dir.joinpath("water.gro"),
))