def test_dihedral_harmonic(self):
ftl_lambda = espressopp.FixedQuadrupleListLambda(self.system.storage)
ftl_lambda.addQuadruples([(1, 2, 3, 4)])
ftl = espressopp.FixedQuadrupleList(self.system.storage)
ftl.addQuadruples([(1, 2, 3, 4)])
interactionLambda = espressopp.interaction.FixedQuadrupleListLambdaDihedralRB(
self.system, ftl_lambda, self.potential)
interaction = espressopp.interaction.FixedQuadrupleListDihedralRB(
self.system, ftl, self.potential)
self.assertAlmostEqual(interaction.computeEnergy(),
interactionLambda.computeEnergy())
def test_dihedral_harmonic_lambda(self):
ftl_lambda = espressopp.FixedQuadrupleListLambda(self.system.storage)
ftl_lambda.addQuadruples([(1, 2, 3, 4), (2, 1, 3, 4)])
ftl = espressopp.FixedQuadrupleList(self.system.storage)
ftl.addQuadruples([(1, 2, 3, 4), (2, 1, 3, 4)])
interactionLambda = espressopp.interaction.FixedQuadrupleListLambdaDihedralRB(
self.system, ftl_lambda, self.potential)
interaction = espressopp.interaction.FixedQuadrupleListDihedralRB(
self.system, ftl, self.potential)
self.fixed_dynamic_resolution.register_quadruple_list(ftl_lambda, -0.5)
self.integrator.run(1)
self.assertAlmostEqual(0.5 * interaction.computeEnergy(),
interactionLambda.computeEnergy())
def test_dihedral_harmonic_types_lambda(self):
ftl_lambda = espressopp.FixedQuadrupleListLambda(self.system.storage)
ftl_lambda.addQuadruples([(1, 2, 3, 4)])
ftl = espressopp.FixedQuadrupleList(self.system.storage)
ftl.addQuadruples([(1, 2, 3, 4)])
interactionLambda = espressopp.interaction.FixedQuadrupleListTypesLambdaDihedralRB(
self.system, ftl_lambda)
interactionLambda.setPotential(0, 0, 1, 1, self.potential)
interaction = espressopp.interaction.FixedQuadrupleListTypesDihedralRB(
self.system, ftl)
interaction.setPotential(0, 0, 1, 1, self.potential)
ftl_lambda.setAllLambda(0.5)
self.assertEqual(ftl_lambda.getLambda(1, 2, 3, 4), [0.5])
self.assertAlmostEqual(0.5 * interaction.computeEnergy(),
interactionLambda.computeEnergy())
def test_dihedral_harmonic_lambda_selective(self):
ftl_lambda = espressopp.FixedQuadrupleListLambda(self.system.storage)
ftl_lambda.addQuadruples([(1, 2, 3, 4), (2, 1, 3, 4)])
ftl = espressopp.FixedQuadrupleList(self.system.storage)
ftl.addQuadruples([(1, 2, 3, 4)])
interactionLambda = espressopp.interaction.FixedQuadrupleListLambdaDihedralRB(
self.system, ftl_lambda, self.potential)
interaction = espressopp.interaction.FixedQuadrupleListDihedralRB(
self.system, ftl, self.potential)
self.assertEqual(ftl_lambda.getLambda(1, 2, 3, 4), [1.0])
self.assertEqual(ftl_lambda.getLambda(2, 1, 3, 4), [1.0])
ftl_lambda.setLambda(1, 2, 3, 4, 1.0)
ftl_lambda.setLambda(
2, 1, 3, 4,
0.0) # Switch completely this tuple by setting lambda=0.0
self.assertAlmostEqual(interaction.computeEnergy(),
interactionLambda.computeEnergy())
self.assertEqual(ftl_lambda.getLambda(1, 2, 3, 4), [1.0])
self.assertEqual(ftl_lambda.getLambda(2, 1, 3, 4), [0.0])
def test_set_lambda_single(self):
ftl_lambda = espressopp.FixedQuadrupleListLambda(self.system.storage)
ftl_lambda.addQuadruples([(1, 2, 3, 4)])
self.assertEqual(ftl_lambda.getLambda(1, 2, 3, 4), [1.0])
ftl_lambda.setLambda(1, 2, 3, 4, 0.0)
self.assertEqual(ftl_lambda.getLambda(1, 2, 3, 4), [0.0])