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Commit 53de9f14 authored by YevChern's avatar YevChern
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Allow rounding errors in constrain distance comparison

parent 250e8699
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Showing with 35 additions and 14 deletions
wrappers/python/tests/TestCharmmFiles.py
View file @ 53de9f14
...@@ -432,56 +432,77 @@ class TestCharmmFiles(unittest.TestCase): ...@@ -432,56 +432,77 @@ class TestCharmmFiles(unittest.TestCase):
system_openmm = forcefield.createSystem(topology, constraints=None, rigidWater=True, nonbondedMethod=PME, system_openmm = forcefield.createSystem(topology, constraints=None, rigidWater=True, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
self.assertEqual( self.assertEqual(
sorted(system_charmm.getConstraintParameters(i) for i in range(system_charmm.getNumConstraints())), sorted(system_charmm.getConstraintParameters(i)[:2] for i in range(system_charmm.getNumConstraints())),
sorted(system_charmm.getConstraintParameters(j) for j in range(system_charmm.getNumConstraints()))) sorted(system_openmm.getConstraintParameters(j)[:2] for j in range(system_openmm.getNumConstraints())))
for i in range(system_charmm.getNumConstraints()):
self.assertAlmostEqual(system_charmm.getConstraintParameters(i)[2],
system_openmm.getConstraintParameters(i)[2], delta=1e-7 * nanometers)
system_charmm = psf.createSystem(params, constraints=HBonds, rigidWater=False, nonbondedMethod=PME, system_charmm = psf.createSystem(params, constraints=HBonds, rigidWater=False, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
system_openmm = forcefield.createSystem(topology, constraints=HBonds, rigidWater=False, nonbondedMethod=PME, system_openmm = forcefield.createSystem(topology, constraints=HBonds, rigidWater=False, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
self.assertEqual( self.assertEqual(
sorted(system_charmm.getConstraintParameters(i) for i in range(system_charmm.getNumConstraints())), sorted(system_charmm.getConstraintParameters(i)[:2] for i in range(system_charmm.getNumConstraints())),
sorted(system_charmm.getConstraintParameters(j) for j in range(system_charmm.getNumConstraints()))) sorted(system_openmm.getConstraintParameters(j)[:2] for j in range(system_openmm.getNumConstraints())))
for i in range(system_charmm.getNumConstraints()):
self.assertAlmostEqual(system_charmm.getConstraintParameters(i)[2],
system_openmm.getConstraintParameters(i)[2], delta=1e-7 * nanometers)
system_charmm = psf.createSystem(params, constraints=HBonds, rigidWater=True, nonbondedMethod=PME, system_charmm = psf.createSystem(params, constraints=HBonds, rigidWater=True, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
system_openmm = forcefield.createSystem(topology, constraints=HBonds, rigidWater=True, nonbondedMethod=PME, system_openmm = forcefield.createSystem(topology, constraints=HBonds, rigidWater=True, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
self.assertEqual( self.assertEqual(
sorted(system_charmm.getConstraintParameters(i) for i in range(system_charmm.getNumConstraints())), sorted(system_charmm.getConstraintParameters(i)[:2] for i in range(system_charmm.getNumConstraints())),
sorted(system_charmm.getConstraintParameters(j) for j in range(system_charmm.getNumConstraints()))) sorted(system_openmm.getConstraintParameters(j)[:2] for j in range(system_openmm.getNumConstraints())))
for i in range(system_charmm.getNumConstraints()):
self.assertAlmostEqual(system_charmm.getConstraintParameters(i)[2],
system_openmm.getConstraintParameters(i)[2], delta=1e-7 * nanometers)
system_charmm = psf.createSystem(params, constraints=AllBonds, rigidWater=False, nonbondedMethod=PME, system_charmm = psf.createSystem(params, constraints=AllBonds, rigidWater=False, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
system_openmm = forcefield.createSystem(topology, constraints=AllBonds, rigidWater=False, nonbondedMethod=PME, system_openmm = forcefield.createSystem(topology, constraints=AllBonds, rigidWater=False, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
self.assertEqual( self.assertEqual(
sorted(system_charmm.getConstraintParameters(i) for i in range(system_charmm.getNumConstraints())), sorted(system_charmm.getConstraintParameters(i)[:2] for i in range(system_charmm.getNumConstraints())),
sorted(system_charmm.getConstraintParameters(j) for j in range(system_charmm.getNumConstraints()))) sorted(system_openmm.getConstraintParameters(j)[:2] for j in range(system_openmm.getNumConstraints())))
for i in range(system_charmm.getNumConstraints()):
self.assertAlmostEqual(system_charmm.getConstraintParameters(i)[2],
system_openmm.getConstraintParameters(i)[2], delta=1e-7 * nanometers)
system_charmm = psf.createSystem(params, constraints=AllBonds, rigidWater=True, nonbondedMethod=PME, system_charmm = psf.createSystem(params, constraints=AllBonds, rigidWater=True, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
system_openmm = forcefield.createSystem(topology, constraints=AllBonds, rigidWater=True, nonbondedMethod=PME, system_openmm = forcefield.createSystem(topology, constraints=AllBonds, rigidWater=True, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
self.assertEqual( self.assertEqual(
sorted(system_charmm.getConstraintParameters(i) for i in range(system_charmm.getNumConstraints())), sorted(system_charmm.getConstraintParameters(i)[:2] for i in range(system_charmm.getNumConstraints())),
sorted(system_charmm.getConstraintParameters(j) for j in range(system_charmm.getNumConstraints()))) sorted(system_openmm.getConstraintParameters(j)[:2] for j in range(system_openmm.getNumConstraints())))
for i in range(system_charmm.getNumConstraints()):
self.assertAlmostEqual(system_charmm.getConstraintParameters(i)[2],
system_openmm.getConstraintParameters(i)[2], delta=1e-7 * nanometers)
system_charmm = psf.createSystem(params, constraints=HAngles, rigidWater=False, nonbondedMethod=PME, system_charmm = psf.createSystem(params, constraints=HAngles, rigidWater=False, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
system_openmm = forcefield.createSystem(topology, constraints=HAngles, rigidWater=False, nonbondedMethod=PME, system_openmm = forcefield.createSystem(topology, constraints=HAngles, rigidWater=False, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
self.assertEqual( self.assertEqual(
sorted(system_charmm.getConstraintParameters(i) for i in range(system_charmm.getNumConstraints())), sorted(system_charmm.getConstraintParameters(i)[:2] for i in range(system_charmm.getNumConstraints())),
sorted(system_charmm.getConstraintParameters(j) for j in range(system_charmm.getNumConstraints()))) sorted(system_openmm.getConstraintParameters(j)[:2] for j in range(system_openmm.getNumConstraints())))
for i in range(system_charmm.getNumConstraints()):
self.assertAlmostEqual(system_charmm.getConstraintParameters(i)[2],
system_openmm.getConstraintParameters(i)[2], delta=1e-7 * nanometers)
system_charmm = psf.createSystem(params, constraints=HAngles, rigidWater=True, nonbondedMethod=PME, system_charmm = psf.createSystem(params, constraints=HAngles, rigidWater=True, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
system_openmm = forcefield.createSystem(topology, constraints=HAngles, rigidWater=True, nonbondedMethod=PME, system_openmm = forcefield.createSystem(topology, constraints=HAngles, rigidWater=True, nonbondedMethod=PME,
nonbondedCutoff=8 * angstroms) nonbondedCutoff=8 * angstroms)
self.assertEqual( self.assertEqual(
sorted(system_charmm.getConstraintParameters(i) for i in range(system_charmm.getNumConstraints())), sorted(system_charmm.getConstraintParameters(i)[:2] for i in range(system_charmm.getNumConstraints())),
sorted(system_charmm.getConstraintParameters(j) for j in range(system_charmm.getNumConstraints()))) sorted(system_openmm.getConstraintParameters(j)[:2] for j in range(system_openmm.getNumConstraints())))
for i in range(system_charmm.getNumConstraints()):
self.assertAlmostEqual(system_charmm.getConstraintParameters(i)[2],
system_openmm.getConstraintParameters(i)[2], delta=1e-7 * nanometers)
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()
......
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