diff --git a/bin/polyply b/bin/polyply index 26596dd13..d283945b2 100755 --- a/bin/polyply +++ b/bin/polyply @@ -138,6 +138,9 @@ def main(): # pylint: disable=too-many-locals,too-many-statements help='file with grid-points', default=None) system_group.add_argument('-mi', dest='maxiter', type=int, help='max number of trys to grow a molecule', default=800) + system_group.add_argument('-skip_filter', action='store_true', dest='skip_filter', + help='do not group residues by isomophism when making ' + 'templates but just resname') system_group.add_argument('-start', dest='start', nargs='+', type=str, default=[], help=('Specify which residue to build first. The syntax is ' diff --git a/polyply/tests/test_generate_templates.py b/polyply/tests/test_generate_templates.py index 0f8b00d8f..f2757be3a 100644 --- a/polyply/tests/test_generate_templates.py +++ b/polyply/tests/test_generate_templates.py @@ -155,7 +155,7 @@ def test_run_molecule(): top = polyply.src.topology.Topology.from_gmx_topfile(TEST_DATA / "topology_test" / "system.top", "test") top.gen_pairs() top.convert_nonbond_to_sig_eps() - GenerateTemplates(topology=top, max_opt=10).run_molecule(top.molecules[0]) + GenerateTemplates(topology=top, skip_filter=False, max_opt=10).run_molecule(top.molecules[0]) assert "PMMA" in top.volumes assert "PMMA" in top.molecules[0].templates