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Commit 6d036495 authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
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Fixed same issue in NonbondedForce serialization.

parent 8cd01209
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serialization/src/NonbondedForceProxy.cpp
View file @ 6d036495
...@@ -46,6 +46,8 @@ void NonbondedForceProxy::serialize(const void* object, SerializationNode& node) ...@@ -46,6 +46,8 @@ void NonbondedForceProxy::serialize(const void* object, SerializationNode& node)
const NonbondedForce& force = *reinterpret_cast<const NonbondedForce*>(object); const NonbondedForce& force = *reinterpret_cast<const NonbondedForce*>(object);
node.setIntProperty("method", (int) force.getNonbondedMethod()); node.setIntProperty("method", (int) force.getNonbondedMethod());
node.setDoubleProperty("cutoff", force.getCutoffDistance()); node.setDoubleProperty("cutoff", force.getCutoffDistance());
node.setBoolProperty("useSwitchingFunction", force.getUseSwitchingFunction());
node.setDoubleProperty("switchingDistance", force.getSwitchingDistance());
node.setDoubleProperty("ewaldTolerance", force.getEwaldErrorTolerance()); node.setDoubleProperty("ewaldTolerance", force.getEwaldErrorTolerance());
node.setDoubleProperty("rfDielectric", force.getReactionFieldDielectric()); node.setDoubleProperty("rfDielectric", force.getReactionFieldDielectric());
node.setIntProperty("dispersionCorrection", force.getUseDispersionCorrection()); node.setIntProperty("dispersionCorrection", force.getUseDispersionCorrection());
...@@ -71,6 +73,8 @@ void* NonbondedForceProxy::deserialize(const SerializationNode& node) const { ...@@ -71,6 +73,8 @@ void* NonbondedForceProxy::deserialize(const SerializationNode& node) const {
try { try {
force->setNonbondedMethod((NonbondedForce::NonbondedMethod) node.getIntProperty("method")); force->setNonbondedMethod((NonbondedForce::NonbondedMethod) node.getIntProperty("method"));
force->setCutoffDistance(node.getDoubleProperty("cutoff")); force->setCutoffDistance(node.getDoubleProperty("cutoff"));
force->setUseSwitchingFunction(node.getDoubleProperty("useSwitchingFunction"));
force->setSwitchingDistance(node.getDoubleProperty("switchingDistance"));
force->setEwaldErrorTolerance(node.getDoubleProperty("ewaldTolerance")); force->setEwaldErrorTolerance(node.getDoubleProperty("ewaldTolerance"));
force->setReactionFieldDielectric(node.getDoubleProperty("rfDielectric")); force->setReactionFieldDielectric(node.getDoubleProperty("rfDielectric"));
force->setUseDispersionCorrection(node.getIntProperty("dispersionCorrection")); force->setUseDispersionCorrection(node.getIntProperty("dispersionCorrection"));
......
serialization/tests/TestSerializeNonbondedForce.cpp
View file @ 6d036495
...@@ -43,6 +43,8 @@ void testSerialization() { ...@@ -43,6 +43,8 @@ void testSerialization() {
NonbondedForce force; NonbondedForce force;
force.setNonbondedMethod(NonbondedForce::CutoffPeriodic); force.setNonbondedMethod(NonbondedForce::CutoffPeriodic);
force.setSwitchingDistance(1.5);
force.setUseSwitchingFunction(true);
force.setCutoffDistance(2.0); force.setCutoffDistance(2.0);
force.setEwaldErrorTolerance(1e-3); force.setEwaldErrorTolerance(1e-3);
force.setReactionFieldDielectric(50.0); force.setReactionFieldDielectric(50.0);
...@@ -63,6 +65,8 @@ void testSerialization() { ...@@ -63,6 +65,8 @@ void testSerialization() {
NonbondedForce& force2 = *copy; NonbondedForce& force2 = *copy;
ASSERT_EQUAL(force.getNonbondedMethod(), force2.getNonbondedMethod()); ASSERT_EQUAL(force.getNonbondedMethod(), force2.getNonbondedMethod());
ASSERT_EQUAL(force.getSwitchingDistance(), force2.getSwitchingDistance());
ASSERT_EQUAL(force.getUseSwitchingFunction(), force2.getUseSwitchingFunction());
ASSERT_EQUAL(force.getCutoffDistance(), force2.getCutoffDistance()); ASSERT_EQUAL(force.getCutoffDistance(), force2.getCutoffDistance());
ASSERT_EQUAL(force.getEwaldErrorTolerance(), force2.getEwaldErrorTolerance()); ASSERT_EQUAL(force.getEwaldErrorTolerance(), force2.getEwaldErrorTolerance());
ASSERT_EQUAL(force.getReactionFieldDielectric(), force2.getReactionFieldDielectric()); ASSERT_EQUAL(force.getReactionFieldDielectric(), force2.getReactionFieldDielectric());
......
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