def test_replace_types_fail():
lines = """
[ defaults ]
1.0 1.0 yes 1.0 1.0
[ dihedraltypes ]
C Q Q Q 5 123.50 401.664 0.0 0.0
[ moleculetype ]
test 3
[ atoms ]
1 CT2 1 test C1 1 0.0 14.0
2 CE2 1 test C2 2 0.0 12.0
3 CE1 1 test C3 3 0.0 12.0
4 CT2 1 test C4 4 0.0 12.0
[ dihedrals ]
1 2 3 4 2
[ system ]
some title
[ molecules ]
test 1
"""
new_lines = textwrap.dedent(lines)
new_lines = new_lines.splitlines()
force_field = vermouth.forcefield.ForceField(name='test_ff')
top = Topology(force_field, name="test")
polyply.src.top_parser.read_topology(new_lines, top)
with pytest.raises(OSError):
top.gen_bonded_interactions()
def test_replace_types(lines, outcome):
new_lines = textwrap.dedent(lines)
new_lines = new_lines.splitlines()
force_field = vermouth.forcefield.ForceField(name='test_ff')
top = Topology(force_field, name="test")
polyply.src.top_parser.read_topology(new_lines, top)
top.gen_bonded_interactions()
for inter_type in outcome:
assert top.molecules[0].molecule.interactions[
inter_type] == outcome[inter_type]