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])