def test_generateSimulationSet(self, structure, systems, engine, sim_cfg):
print('Testing generateSimulationSet')
simulations = SimulationFactory(systems, engine)
simulations.generateSimulationSet(sim_cfg)
#Check that we've made the MD/ALCH/NCMC simulation set
assert hasattr(simulations, 'md')
assert hasattr(simulations, 'alch')
assert hasattr(simulations, 'ncmc')
#Check that the physical parameters are equivalent
assert simulations.ncmc_integrator.getStepSize() == sim_cfg['dt']
assert simulations.integrator.getStepSize() == sim_cfg['dt']
assert round(abs(simulations.ncmc_integrator.getTemperature()._value - sim_cfg['temperature']._value), 7) == 0
assert round(abs(simulations.integrator.getTemperature()._value - sim_cfg['temperature']._value), 7) == 0
def test_generateSimulationSet(self, structure, systems, engine, sim_cfg):
print('Testing generateSimulationSet')
simulations = SimulationFactory(systems, engine)
simulations.generateSimulationSet(sim_cfg)
#Check that we've made the MD/ALCH/NCMC simulation set
assert hasattr(simulations, 'md')
assert hasattr(simulations, 'alch')
assert hasattr(simulations, 'ncmc')
#Check that the physical parameters are equivalent
assert simulations.ncmc_integrator.getStepSize() == sim_cfg['dt']
assert simulations.integrator.getStepSize() == sim_cfg['dt']
assert round(
abs(simulations.ncmc_integrator.getTemperature()._value -
sim_cfg['temperature']._value), 7) == 0
assert round(
abs(simulations.integrator.getTemperature()._value -
sim_cfg['temperature']._value), 7) == 0
def test_generateSimulationSet(self):
print('Testing generateSimulationSet')
cfg = {
'dt': 0.001 * unit.picoseconds,
'friction': 1 * 1 / unit.picoseconds,
'temperature': 100 * unit.kelvin,
'nIter': 1,
'nstepsMD': 10,
'nstepsNC': 10,
}
simulations = SimulationFactory(self.systems, self.engine)
simulations.generateSimulationSet(cfg)
#Check that we've made the MD/ALCH/NCMC simulation set
self.assertTrue(hasattr(simulations, 'md'))
self.assertTrue(hasattr(simulations, 'alch'))
self.assertTrue(hasattr(simulations, 'ncmc'))
#Check that the physical parameters are equivalent
self.assertEqual(simulations.ncmc_integrator.getStepSize(), cfg['dt'])
self.assertEqual(simulations.integrator.getStepSize(), cfg['dt'])
self.assertAlmostEqual(
simulations.ncmc_integrator.getTemperature()._value,
cfg['temperature']._value)
self.assertAlmostEqual(simulations.integrator.getTemperature()._value,
cfg['temperature']._value)
