Commit 7a22ce95 authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
Browse files

Rework and streamline deepcopy and pickle tests

parent 2b66a71b
......@@ -27,44 +27,46 @@ class TestPickle(unittest.TestCase):
self.pdb2 = PDBFile('systems/alanine-dipeptide-implicit.pdb')
self.forcefield2 = ForceField('amber99sb.xml', 'amber99_obc.xml')
def test_force_deepcopy(self):
"""Test that deep copying of forces works correctly."""
force = NonbondedForce()
force_copy = copy.deepcopy(force)
def check_copy(self, object, object_copy):
"""Check that an object's copy is an accurate replica."""
# Check class name is same.
self.assertEqual(force.__class__.__name__, force_copy.__class__.__name__)
# Check Force object contents are the same.
self.assertEqual(XmlSerializer.serialize(force), XmlSerializer.serialize(force_copy))
self.assertEqual(object.__class__.__name__, object_copy.__class__.__name__)
# Check serialized contents are the same.
self.assertEqual(XmlSerializer.serialize(object), XmlSerializer.serialize(object_copy))
def test_deepcopy(self):
"""Test that serialization/deserialization works (via deepcopy)."""
# Create system, integrator, and state.
system = self.forcefield1.createSystem(self.pdb1.topology)
integrator = VerletIntegrator(2*femtosecond)
context = Context(system, integrator)
context.setPositions(self.pdb1.positions)
state = context.getState(getPositions=True, getForces=True, getEnergy=True)
system2 = copy.deepcopy(system)
integrator2 = copy.deepcopy(integrator)
state2 = copy.deepcopy(state)
str_state = pickle.dumps(state)
str_integrator = pickle.dumps(integrator)
#
# Test deepcopy
#
state3 = pickle.loads(str_state)
context.setState(state3)
self.check_copy(system, copy.deepcopy(system))
self.check_copy(integrator, copy.deepcopy(integrator))
self.check_copy(state, copy.deepcopy(state))
for force_index in range(system.getNumForces()):
force = system.getForce(force_index)
force_copy = copy.deepcopy(force)
self.check_copy(force, force_copy)
del context, integrator
#
# Test pickle
#
# Check deep copy of each force.
forces = [ system.getForce(index) for index in range(system.getNumForces()) ]
for force in forces:
force_copy = copy.deepcopy(force)
# Check class name is same.
self.assertEqual(force.__class__.__name__, force_copy.__class__.__name__)
# Check Force object contents are the same.
self.assertEqual(XmlSerializer.serialize(force), XmlSerializer.serialize(force_copy))
self.check_copy(system, pickle.loads(pickle.dumps(system)))
self.check_copy(integrator, pickle.loads(pickle.dumps(integrator)))
self.check_copy(state, pickle.loads(pickle.dumps(state)))
for force_index in range(system.getNumForces()):
force = system.getForce(force_index)
force_copy = pickle.loads(pickle.dumps(force))
self.check_copy(force, force_copy)
if __name__ == '__main__':
unittest.main()
......
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