"plugins/amoeba/openmmapi/vscode:/vscode.git/clone" did not exist on "7197b6c687e60e8a946dec63bf04e7bb41abb576"
Commit 7ccd10ca authored by Peter Eastman's avatar Peter Eastman
Browse files

Record force group for AMOEBA forces

parent 71de4b1b
...@@ -6,7 +6,7 @@ ...@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2010 Stanford University and the Authors. * * Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
...@@ -45,6 +45,7 @@ void testSerialization() { ...@@ -45,6 +45,7 @@ void testSerialization() {
// Create a Force. // Create a Force.
AmoebaVdwForce force1; AmoebaVdwForce force1;
force1.setForceGroup(3);
force1.setSigmaCombiningRule("GEOMETRIC"); force1.setSigmaCombiningRule("GEOMETRIC");
force1.setEpsilonCombiningRule("GEOMETRIC"); force1.setEpsilonCombiningRule("GEOMETRIC");
force1.setCutoff(0.9); force1.setCutoff(0.9);
...@@ -70,6 +71,7 @@ void testSerialization() { ...@@ -70,6 +71,7 @@ void testSerialization() {
// Compare the two forces to see if they are identical. // Compare the two forces to see if they are identical.
AmoebaVdwForce& force2 = *copy; AmoebaVdwForce& force2 = *copy;
ASSERT_EQUAL(force1.getForceGroup(), force2.getForceGroup());
ASSERT_EQUAL(force1.getSigmaCombiningRule(), force2.getSigmaCombiningRule()); ASSERT_EQUAL(force1.getSigmaCombiningRule(), force2.getSigmaCombiningRule());
ASSERT_EQUAL(force1.getEpsilonCombiningRule(), force2.getEpsilonCombiningRule()); ASSERT_EQUAL(force1.getEpsilonCombiningRule(), force2.getEpsilonCombiningRule());
ASSERT_EQUAL(force1.getCutoff(), force2.getCutoff()); ASSERT_EQUAL(force1.getCutoff(), force2.getCutoff());
......
...@@ -6,7 +6,7 @@ ...@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2010 Stanford University and the Authors. * * Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
...@@ -45,6 +45,7 @@ void testSerialization() { ...@@ -45,6 +45,7 @@ void testSerialization() {
// Create a Force. // Create a Force.
AmoebaWcaDispersionForce force1; AmoebaWcaDispersionForce force1;
force1.setForceGroup(3);
force1.setEpso( 1.0); force1.setEpso( 1.0);
force1.setEpsh( 1.1); force1.setEpsh( 1.1);
force1.setRmino( 1.2); force1.setRmino( 1.2);
...@@ -68,6 +69,7 @@ void testSerialization() { ...@@ -68,6 +69,7 @@ void testSerialization() {
AmoebaWcaDispersionForce& force2 = *copy; AmoebaWcaDispersionForce& force2 = *copy;
ASSERT_EQUAL(force1.getForceGroup(), force2.getForceGroup());
ASSERT_EQUAL(force1.getEpso(), force2.getEpso()); ASSERT_EQUAL(force1.getEpso(), force2.getEpso());
ASSERT_EQUAL(force1.getEpsh(), force2.getEpsh()); ASSERT_EQUAL(force1.getEpsh(), force2.getEpsh());
ASSERT_EQUAL(force1.getRmino(), force2.getRmino()); ASSERT_EQUAL(force1.getRmino(), force2.getRmino());
......
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