From 272d57f8b772fd8209dc147ed60a65bce443ca9a Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 19 Jan 2022 09:15:55 +0100
Subject: [PATCH] adapt mol.mm unit tests to OpenMM 7.7
OpenMM 7.7 checks for realistic parametrisation, e.g. that an angle between
three particles is in range [0, pi]. In the unit tests we just set random
values for testing that were outside that range. This triggered an OpenMM
error. The test values have been adapted accordingly.
---
modules/mol/mm/tests/test_simulation.cc | 22 +++++++++++-----------
1 file changed, 11 insertions(+), 11 deletions(-)
diff --git a/modules/mol/mm/tests/test_simulation.cc b/modules/mol/mm/tests/test_simulation.cc
index 4e46c5fc5..7d92dbfce 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);
--
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