diff --git a/modules/mol/mm/tests/test_simulation.cc b/modules/mol/mm/tests/test_simulation.cc index 4e46c5fc5b2666aabd0a122eee45791536441dac..7d92dbfce5b57353c313ab783dd67bf441f5223d 100644 --- a/modules/mol/mm/tests/test_simulation.cc +++ b/modules/mol/mm/tests/test_simulation.cc @@ -54,8 +54,8 @@ BOOST_AUTO_TEST_CASE(test_simulation_basics){ TopologyPtr top = TopologyCreator::Create(test_ent,settings); //lets add interactions, that are not set when using charmm - top->AddHarmonicAngle(1,2,3,10.0,10.0); - top->AddPeriodicImproper(1,2,3,4,2,10.0,10.0); + top->AddHarmonicAngle(1,2,3,1.0,10.0); + top->AddPeriodicImproper(1,2,3,4,2,1.0,10.0); top->AddDistanceConstraint(1,2,10.0); top->AddHarmonicPositionRestraint(1,geom::Vec3(0.0,0.0,0.0),10.0); top->AddHarmonicDistanceRestraint(1,2,10.0,10.0); @@ -68,11 +68,11 @@ BOOST_AUTO_TEST_CASE(test_simulation_basics){ //we check, wether the reset functions have the desired effect on the topology //we cannot really check the effect on the openmm system... sim.ResetHarmonicBond(42,5.0,6.0); - sim.ResetHarmonicAngle(0,8.0,9.0); - sim.ResetUreyBradleyAngle(42,5.0,6.0,7.0,8.0); - sim.ResetPeriodicDihedral(42,4,5.0,6.0); - sim.ResetPeriodicImproper(0,5,8.0,9.0); - sim.ResetHarmonicImproper(42,5.0,6.0); + sim.ResetHarmonicAngle(0,2.0,9.0); + sim.ResetUreyBradleyAngle(42,2.0,6.0,7.0,8.0); + sim.ResetPeriodicDihedral(42,4,2.0,6.0); + sim.ResetPeriodicImproper(0,5,2.0,9.0); + sim.ResetHarmonicImproper(42,2.0,6.0); sim.ResetLJPair(42,5.0,6.0); sim.ResetDistanceConstraint(0,10.0); sim.ResetHarmonicPositionRestraint(0,geom::Vec3(1.0,1.0,1.0),5.0); @@ -92,16 +92,16 @@ BOOST_AUTO_TEST_CASE(test_simulation_basics){ BOOST_CHECK(r1 == 5.0 && r2 == 6.0); top->GetHarmonicAngleParameters(0,ui1,ui2,ui3,r1,r2); - BOOST_CHECK(r1 == 8.0 && r2 == 9.0); + BOOST_CHECK(r1 == 2.0 && r2 == 9.0); top->GetUreyBradleyAngleParameters(42,ui1,ui2,ui3,r1,r2,r3,r4); - BOOST_CHECK(r1 == 5.0 && r2 == 6.0 && r3 == 7.0 && r4 == 8.0); + BOOST_CHECK(r1 == 2.0 && r2 == 6.0 && r3 == 7.0 && r4 == 8.0); top->GetPeriodicDihedralParameters(42,ui1,ui2,ui3,ui4,i1,r1,r2); - BOOST_CHECK(i1 == 4 && r1 == 5.0 && r2 == 6.0); + BOOST_CHECK(i1 == 4 && r1 == 2.0 && r2 == 6.0); top->GetPeriodicImproperParameters(0,ui1,ui2,ui3,ui4,i1,r1,r2); - BOOST_CHECK(i1 == 5 && r1 == 8.0 && r2 == 9.0); + BOOST_CHECK(i1 == 5 && r1 == 2.0 && r2 == 9.0); top->GetLJPairParameters(42,ui1,ui2,r1,r2); BOOST_CHECK(r1 == 5.0 && r2 == 6.0);