def test_check_commit_value_errors(self):
"""Tests check_commit using a dummy coordinate file and commitments defined to get ValueErrors"""
settings = configure('../../data/atesa.config')
settings.topology = '../test_data/test.prmtop'
settings.commit_fwd = [[1, 2], [3, 4], [1.0, 1.5], ['t', 'lt']]
settings.commit_bwd = [[1, 2], [3, 4], [0.5, 2.0], ['lt', 'gt']]
with pytest.raises(ValueError):
utilities.check_commit('../test_data/test.rst7', settings)
settings.commit_fwd = [[1, 2], [3, 4], [1.0, 1.5], ['gt', 'lt']]
settings.commit_bwd = [[1, 2], [3, 4], [1.0, 1.5], ['t', 'lt']]
with pytest.raises(ValueError):
utilities.check_commit('../test_data/test.rst7', settings)
def test_check_commit_none(self):
"""Tests check_commit using a dummy coordinate file and commitments defined to get result ''"""
settings = configure('../../data/atesa.config')
settings.topology = '../test_data/test.prmtop'
settings.commit_fwd = [[1, 2], [3, 4], [1.0, 1.5], ['gt', 'lt']]
settings.commit_bwd = [[1, 2], [3, 4], [0.5, 2.0], ['lt', 'gt']]
assert utilities.check_commit('../test_data/test.rst7', settings) == ''
def test_check_commit_traj(self):
"""Tests check_commit using a dummy trajectory file and commitments defined to get result 'fwd'"""
settings = configure('../../data/atesa.config')
settings.topology = '../test_data/test.prmtop'
settings.commit_fwd = [[1, 2], [3, 4], [1.0, 1.7], ['gt', 'lt']]
settings.commit_bwd = [[1, 2], [3, 4], [0.5, 2.0], ['lt', 'gt']]
assert utilities.check_commit('../test_data/test.nc',
settings) == 'fwd'