def test_angular_harmonic(self):
ftl_lambda = espressopp.FixedTripleListLambda(self.system.storage)
ftl_lambda.addTriples([(1, 2, 3)])
ftl = espressopp.FixedTripleList(self.system.storage)
ftl.addTriples([(1, 2, 3)])
harmonic = espressopp.interaction.AngularHarmonic()
interactionLambda = espressopp.interaction.FixedTripleListLambdaAngularHarmonic(
self.system, ftl_lambda, harmonic)
interaction = espressopp.interaction.FixedTripleListAngularHarmonic(
self.system, ftl, harmonic)
self.assertAlmostEqual(interaction.computeEnergy(),
interactionLambda.computeEnergy())
def test_angular_harmonic_lambda(self):
ftl_lambda = espressopp.FixedTripleListLambda(self.system.storage)
ftl_lambda.addTriples([(1, 2, 3)])
ftl = espressopp.FixedTripleList(self.system.storage)
ftl.addTriples([(1, 2, 3)])
harmonic = espressopp.interaction.AngularHarmonic()
interactionLambda = espressopp.interaction.FixedTripleListLambdaAngularHarmonic(
self.system, ftl_lambda, harmonic)
interaction = espressopp.interaction.FixedTripleListAngularHarmonic(
self.system, ftl, harmonic)
self.fixed_dynamic_resolution.register_triple_list(ftl_lambda, -0.5)
self.integrator.run(1)
self.assertAlmostEqual(0.5 * interaction.computeEnergy(),
interactionLambda.computeEnergy())
def test_angular_harmonic_types_lambda(self):
ftl_lambda = espressopp.FixedTripleListLambda(self.system.storage)
ftl_lambda.addTriples([(1, 2, 3)])
ftl = espressopp.FixedTripleList(self.system.storage)
ftl.addTriples([(1, 2, 3)])
harmonic = espressopp.interaction.AngularHarmonic()
interactionLambda = espressopp.interaction.FixedTripleListTypesLambdaAngularHarmonic(
self.system, ftl_lambda)
interactionLambda.setPotential(0, 0, 1, harmonic)
interaction = espressopp.interaction.FixedTripleListTypesAngularHarmonic(
self.system, ftl)
interaction.setPotential(0, 0, 1, harmonic)
ftl_lambda.setAllLambda(0.5)
self.assertAlmostEqual(0.5 * interaction.computeEnergy(),
interactionLambda.computeEnergy())
def test_set_lambda_single(self):
ftl_lambda = espressopp.FixedTripleListLambda(self.system.storage)
ftl_lambda.addTriples([(1, 2, 3)])
self.assertEqual(ftl_lambda.getLambda(1, 2, 3), [1.0])
ftl_lambda.setLambda(1, 2, 3, 0.0)
self.assertEqual(ftl_lambda.getLambda(1, 2, 3), [0.0])