def test_geometry_failed(self):
self.conformer.fate = (dataset_pb2.Conformer.FATE_DISCARDED_OTHER)
got = list(
smu_utils_lib.conformer_to_bond_topology_summaries(self.conformer))
self.assertLen(got, 1)
self.assertEqual(got[0].count_attempted_conformers, 1)
self.assertEqual(got[0].count_failed_geometry_optimization, 1)
def test_calculation_success(self, swap_order):
self.conformer.fate = dataset_pb2.Conformer.FATE_SUCCESS
self.conformer.bond_topologies.append(self.conformer.bond_topologies[0])
self.conformer.bond_topologies[-1].bond_topology_id = 123
self.conformer.bond_topologies[0].is_starting_topology = True
if swap_order:
self._swap_bond_topologies()
got = list(
smu_utils_lib.conformer_to_bond_topology_summaries(self.conformer))
self.assertLen(got, 2)
# We don't actually care about the order, but this is what comes out right
# now.
self.assertEqual(got[0].bond_topology.bond_topology_id, 123)
self.assertEqual(got[0].count_attempted_conformers, 0)
self.assertEqual(got[0].count_kept_geometry, 0)
self.assertEqual(got[0].count_calculation_success, 0)
self.assertEqual(got[0].count_detected_match_success, 1)
self.assertEqual(got[1].bond_topology.bond_topology_id, 618451)
self.assertEqual(got[1].count_attempted_conformers, 1)
self.assertEqual(got[1].count_kept_geometry, 1)
self.assertEqual(got[1].count_calculation_success, 1)
self.assertEqual(got[1].count_detected_match_success, 0)
def test_missing_calculation(self):
self.conformer.fate = dataset_pb2.Conformer.FATE_NO_CALCULATION_RESULTS
got = list(
smu_utils_lib.conformer_to_bond_topology_summaries(self.conformer))
self.assertLen(got, 1)
self.assertEqual(got[0].count_attempted_conformers, 1)
self.assertEqual(got[0].count_kept_geometry, 1)
self.assertEqual(got[0].count_missing_calculation, 1)
def test_dup_diff(self):
self.conformer.fate = (
dataset_pb2.Conformer.FATE_DUPLICATE_DIFFERENT_TOPOLOGY)
got = list(
smu_utils_lib.conformer_to_bond_topology_summaries(self.conformer))
self.assertLen(got, 1)
self.assertEqual(got[0].count_attempted_conformers, 1)
self.assertEqual(got[0].count_duplicates_different_topology, 1)
def test_dup_same(self):
self.conformer.fate = dataset_pb2.Conformer.FATE_DUPLICATE_SAME_TOPOLOGY
got = list(
smu_utils_lib.conformer_to_bond_topology_summaries(self.conformer))
self.assertLen(got, 1)
self.assertEqual(got[0].bond_topology.bond_topology_id,
self.conformer.bond_topologies[0].bond_topology_id)
self.assertEqual(got[0].count_attempted_conformers, 1)
self.assertEqual(got[0].count_duplicates_same_topology, 1)
def to_keyed_bond_topology_summary(conformer):
"""Outputs BondTopologySummary for conformer.
Args:
conformer: dataset_pb2.Conformer
Yields:
bond topology id, BondTopologySummary
"""
for summary in smu_utils_lib.conformer_to_bond_topology_summaries(conformer):
yield summary.bond_topology.bond_topology_id, summary
def test_no_starting_topology(self):
self.conformer.fate = dataset_pb2.Conformer.FATE_SUCCESS
self.conformer.bond_topologies.append(self.conformer.bond_topologies[0])
self.conformer.bond_topologies[-1].bond_topology_id = 123
got = list(
smu_utils_lib.conformer_to_bond_topology_summaries(self.conformer))
self.assertLen(got, 2)
# We don't actually care about the order, but this is what comes out right
# now.
self.assertEqual(got[0].bond_topology.bond_topology_id, 618451)
self.assertEqual(got[0].count_detected_match_success, 1)
self.assertEqual(got[1].bond_topology.bond_topology_id, 123)
self.assertEqual(got[1].count_detected_match_success, 1)
def test_calculation_with_error(self):
self.conformer.fate = dataset_pb2.Conformer.FATE_CALCULATION_WITH_ERROR
self.conformer.bond_topologies.append(self.conformer.bond_topologies[0])
self.conformer.bond_topologies[-1].bond_topology_id = 123
got = list(
smu_utils_lib.conformer_to_bond_topology_summaries(self.conformer))
self.assertLen(got, 2)
# We don't actually care about the order, but this is what comes out right
# now.
self.assertEqual(got[0].bond_topology.bond_topology_id, 123)
self.assertEqual(got[0].count_attempted_conformers, 0)
self.assertEqual(got[0].count_kept_geometry, 0)
self.assertEqual(got[0].count_calculation_with_error, 0)
self.assertEqual(got[0].count_detected_match_with_error, 1)
self.assertEqual(got[1].bond_topology.bond_topology_id,
self.conformer.bond_topologies[0].bond_topology_id)
self.assertEqual(got[1].count_attempted_conformers, 1)
self.assertEqual(got[1].count_kept_geometry, 1)
self.assertEqual(got[1].count_calculation_with_error, 1)
self.assertEqual(got[1].count_detected_match_with_error, 0)
