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Commit 26dab00b authored by Jason Swails's avatar Jason Swails
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Add a test for the 12-6-4 potential.

parent c4943555
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wrappers/python/tests/TestAmberPrmtopFile.py
View file @ 26dab00b
...@@ -8,7 +8,9 @@ import simtk.openmm.app.element as elem ...@@ -8,7 +8,9 @@ import simtk.openmm.app.element as elem
prmtop1 = AmberPrmtopFile('systems/alanine-dipeptide-explicit.prmtop') prmtop1 = AmberPrmtopFile('systems/alanine-dipeptide-explicit.prmtop')
prmtop2 = AmberPrmtopFile('systems/alanine-dipeptide-implicit.prmtop') prmtop2 = AmberPrmtopFile('systems/alanine-dipeptide-implicit.prmtop')
prmtop3 = AmberPrmtopFile('systems/ff14ipq.parm7') prmtop3 = AmberPrmtopFile('systems/ff14ipq.parm7')
prmtop4 = AmberPrmtopFile('systems/Mg_water.prmtop')
inpcrd3 = AmberInpcrdFile('systems/ff14ipq.rst7') inpcrd3 = AmberInpcrdFile('systems/ff14ipq.rst7')
inpcrd4 = AmberInpcrdFile('systems/Mg_water.inpcrd')
class TestAmberPrmtopFile(unittest.TestCase): class TestAmberPrmtopFile(unittest.TestCase):
...@@ -206,5 +208,38 @@ class TestAmberPrmtopFile(unittest.TestCase): ...@@ -206,5 +208,38 @@ class TestAmberPrmtopFile(unittest.TestCase):
# Amber using this force field. # Amber using this force field.
self.assertAlmostEqual(-7042.3903307/ene, 1, places=3) self.assertAlmostEqual(-7042.3903307/ene, 1, places=3)
def test_LJ1264(self):
"""Test prmtop with 12-6-4 vdW potential implemented"""
system = prmtop4.createSystem(nonbondedMethod=PME,
nonbondedCutoff=8*angstroms)
# Check the forces
has_nonbond_force = has_custom_nonbond_force = False
nonbond_exceptions = custom_nonbond_exclusions = 0
for force in system.getForces():
if isinstance(force, NonbondedForce):
has_nonbond_force = True
nonbond_exceptions = force.getNumExceptions()
force.setUseDispersionCorrection(False)
elif isinstance(force, CustomNonbondedForce):
self.assertTrue(force.getUseLongRangeCorrection())
has_custom_nonbond_force = True
custom_nonbond_exceptions = force.getNumExclusions()
force.setUseLongRangeCorrection(False)
self.assertTrue(has_nonbond_force)
self.assertTrue(has_custom_nonbond_force)
self.assertEqual(nonbond_exceptions, custom_nonbond_exceptions)
integrator = VerletIntegrator(1.0*femtoseconds)
# Use reference platform, since it should always be present and
# 'working', and the system is plenty small so this won't be too slow
sim = Simulation(prmtop4.topology, system, integrator, Platform.getPlatformByName('Reference'))
# Check that the energy is about what we expect it to be
sim.context.setPeriodicBoxVectors(*inpcrd4.boxVectors)
sim.context.setPositions(inpcrd4.positions)
ene = sim.context.getState(getEnergy=True, enforcePeriodicBox=True).getPotentialEnergy()
ene = ene.value_in_unit(kilocalories_per_mole)
# Make sure the energy is relatively close to the value we get with
# Amber using this force field.
self.assertAlmostEqual(-7307.2735621/ene, 1, places=3)
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()
wrappers/python/tests/systems/Mg_water.inpcrd 0 → 100644
View file @ 26dab00b
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1.1450220 -0.6910050 -0.2963395 -0.9778203 -0.6975230 0.7810171
28.1673595 28.1128021 27.5906638 90.0000000 90.0000000 90.0000000
wrappers/python/tests/systems/Mg_water.prmtop 0 → 100644
View file @ 26dab00b
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