Commit bc240d4a authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
Browse files

Fixes to tests.

parent 4e4db1f1
...@@ -150,8 +150,8 @@ class AmoebaTestForceField(unittest.TestCase): ...@@ -150,8 +150,8 @@ class AmoebaTestForceField(unittest.TestCase):
def test_NonbondedMethod(self): def test_NonbondedMethod(self):
"""Test all five options for the nonbondedMethod parameter.""" """Test all five options for the nonbondedMethod parameter."""
methodMap = {NoCutoff:mm.AmoebaMultipoleForce.NoCutoff, methodMap = {NoCutoff:AmoebaMultipoleForce.NoCutoff,
PME:mm.AmoebaMultipoleForce.PME} PME:AmoebaMultipoleForce.PME}
for method in methodMap: for method in methodMap:
system = self.forcefield1.createSystem(self.pdb1.topology, system = self.forcefield1.createSystem(self.pdb1.topology,
...@@ -163,29 +163,29 @@ class AmoebaTestForceField(unittest.TestCase): ...@@ -163,29 +163,29 @@ class AmoebaTestForceField(unittest.TestCase):
def test_Cutoff(self): def test_Cutoff(self):
"""Test to make sure the nonbondedCutoff parameter is passed correctly.""" """Test to make sure the nonbondedCutoff parameter is passed correctly."""
cutoff_distance = 0.7*nanometer
for method in [NoCutoff, PME]: for method in [NoCutoff, PME]:
system = self.forcefield1.createSystem(self.pdb1.topology, system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedMethod=method, nonbondedMethod=method,
nonbondedCutoff=7*angstroms, vdwCutoff=cutoff_distance,
constraints=None) constraints=None)
cutoff_distance = 0.0*nanometer
cutoff_check = 0.7*nanometer
for force in system.getForces(): for force in system.getForces():
if isinstance(force, AmoebaNonbondedForce) or isinstance(force, AmoebaMultipoleForce): if isinstance(force, AmoebaVdwForce):
cutoff_distance = force.getCutoffDistance() self.assertEqual(force.getCutoff(), cutoff_distance)
self.assertEqual(cutoff_distance, cutoff_check) if isinstance(force, AmoebaMultipoleForce):
self.assertEqual(force.getCutoffDistance(), cutoff_distance)
def test_DispersionCorrection(self): def test_DispersionCorrection(self):
"""Test to make sure the nonbondedCutoff parameter is passed correctly.""" """Test to make sure the nonbondedCutoff parameter is passed correctly."""
for useDispersionCorrection in [True, False]: for useDispersionCorrection in [True, False]:
system = self.forcefield1.createSystem(self.pdb1.topology, system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedCutoff=7*angstroms, nonbondedMethod=PME,
useDispersionCorrection=useDispersionCorrection) useDispersionCorrection=useDispersionCorrection)
for force in system.getForces(): for force in system.getForces():
if isinstance(force, AmoebaNonbondedForce): if isinstance(force, AmoebaVdwForce):
self.assertEqual(useDispersionCorrection, force.getUseDispersionCorrection()) self.assertEqual(useDispersionCorrection, force.getUseDispersionCorrection())
......
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