import unittest
from validateConstraints import *
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
from simtk.openmm.app.gromacstopfile import _defaultGromacsIncludeDir
import simtk.openmm.app.element as elem
GROMACS_INCLUDE = _defaultGromacsIncludeDir()
@unittest.skipIf(not os.path.exists(GROMACS_INCLUDE), 'GROMACS is not installed')
class TestGromacsTopFile(unittest.TestCase):
"""Test the GromacsTopFile.createSystem() method."""
def setUp(self):
"""Set up the tests by loading the input files."""
# alanine dipeptide with explicit water
self.top1 = GromacsTopFile('systems/explicit.top', unitCellDimensions=Vec3(6.223, 6.223, 6.223)*nanometers)
# alanine dipeptide with implicit water
self.top2 = GromacsTopFile('systems/implicit.top')
def test_NonbondedMethod(self):
"""Test all six options for the nonbondedMethod parameter."""
methodMap = {NoCutoff:NonbondedForce.NoCutoff,
CutoffNonPeriodic:NonbondedForce.CutoffNonPeriodic,
CutoffPeriodic:NonbondedForce.CutoffPeriodic,
Ewald:NonbondedForce.Ewald,
PME:NonbondedForce.PME,
import unittest
from validateConstraints import *
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
from simtk.openmm.app.gromacstopfile import _defaultGromacsIncludeDir
import simtk.openmm.app.element as elem
GROMACS_INCLUDE = _defaultGromacsIncludeDir()
@unittest.skipIf(not os.path.exists(GROMACS_INCLUDE),
'GROMACS is not installed')
class TestGromacsTopFile(unittest.TestCase):
"""Test the GromacsTopFile.createSystem() method."""
def setUp(self):
"""Set up the tests by loading the input files."""
# alanine dipeptide with explicit water
self.top1 = GromacsTopFile(
'systems/explicit.top',
unitCellDimensions=Vec3(6.223, 6.223, 6.223) * nanometers)
# alanine dipeptide with implicit water
self.top2 = GromacsTopFile('systems/implicit.top')
def test_NonbondedMethod(self):
"""Test all six options for the nonbondedMethod parameter."""
methodMap = {
NoCutoff: NonbondedForce.NoCutoff,
CutoffNonPeriodic: NonbondedForce.CutoffNonPeriodic,