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Commit 2e9c418a authored by peastman's avatar peastman
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Merge branch 'master' into gayberne

parents 8f532e31 a4d327f5
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Showing with 85 additions and 45 deletions
plugins/drude/platforms/cuda/tests/TestCudaDrudeLangevinIntegrator.cpp
View file @ 2e9c418a
......@@ -183,7 +183,7 @@ int main(int argc, char* argv[]) {
try {
registerDrudeCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", string(argv[1]));
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("Precision", string(argv[1]));
testSinglePair();
testWater();
}
......
plugins/drude/platforms/cuda/tests/TestCudaDrudeSCFIntegrator.cpp
View file @ 2e9c418a
......@@ -110,7 +110,7 @@ void testWater() {
State state = context.getState(State::Energy);
double initialEnergy;
int numSteps = 1000;
double maxNorm = (platform.getPropertyValue(context, "CudaPrecision") == "double" ? 1.0 : 5.0);
double maxNorm = (platform.getPropertyValue(context, "Precision") == "double" ? 1.0 : 5.0);
for (int i = 0; i < numSteps; i++) {
integ.step(1);
state = context.getState(State::Energy | State::Forces);
......@@ -131,7 +131,7 @@ int main(int argc, char* argv[]) {
try {
registerDrudeCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", string(argv[1]));
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("Precision", string(argv[1]));
testWater();
}
catch(const std::exception& e) {
......
plugins/drude/platforms/opencl/tests/TestOpenCLDrudeForce.cpp
View file @ 2e9c418a
......@@ -197,7 +197,7 @@ int main(int argc, char* argv[]) {
try {
registerDrudeOpenCLKernelFactories();
if (argc > 1)
Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("OpenCLPrecision", std::string(argv[1]));
Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("Precision", std::string(argv[1]));
testSingleParticle();
testAnisotropicParticle();
testThole();
......
plugins/drude/platforms/opencl/tests/TestOpenCLDrudeLangevinIntegrator.cpp
View file @ 2e9c418a
......@@ -183,7 +183,7 @@ int main(int argc, char* argv[]) {
try {
registerDrudeOpenCLKernelFactories();
if (argc > 1)
Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("Precision", string(argv[1]));
testSinglePair();
testWater();
}
......
plugins/drude/platforms/opencl/tests/TestOpenCLDrudeSCFIntegrator.cpp
View file @ 2e9c418a
......@@ -110,7 +110,7 @@ void testWater() {
State state = context.getState(State::Energy);
double initialEnergy;
int numSteps = 1000;
double maxNorm = (platform.getPropertyValue(context, "OpenCLPrecision") == "double" ? 1.0 : 5.0);
double maxNorm = (platform.getPropertyValue(context, "Precision") == "double" ? 1.0 : 5.0);
for (int i = 0; i < numSteps; i++) {
integ.step(1);
state = context.getState(State::Energy | State::Forces);
......@@ -131,7 +131,7 @@ int main(int argc, char* argv[]) {
try {
registerDrudeOpenCLKernelFactories();
if (argc > 1)
Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("Precision", string(argv[1]));
testWater();
}
catch(const std::exception& e) {
......
plugins/rpmd/platforms/cuda/tests/TestCudaRpmd.cpp
View file @ 2e9c418a
......@@ -554,7 +554,7 @@ int main(int argc, char* argv[]) {
try {
registerRPMDCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", string(argv[1]));
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("Precision", string(argv[1]));
testFreeParticles();
testParaHydrogen();
testCMMotionRemoval();
......
plugins/rpmd/platforms/opencl/tests/TestOpenCLRpmd.cpp
View file @ 2e9c418a
......@@ -555,7 +555,7 @@ int main(int argc, char* argv[]) {
try {
registerRPMDOpenCLKernelFactories();
if (argc > 1)
Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("Precision", string(argv[1]));
testFreeParticles();
testParaHydrogen();
testCMMotionRemoval();
......
serialization/src/CMAPTorsionForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ CMAPTorsionForceProxy::CMAPTorsionForceProxy() : SerializationProxy("CMAPTorsion
}
void CMAPTorsionForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const CMAPTorsionForce& force = *reinterpret_cast<const CMAPTorsionForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
SerializationNode& maps = node.createChildNode("Maps");
for (int i = 0; i < force.getNumMaps(); i++) {
int size;
......@@ -63,11 +64,14 @@ void CMAPTorsionForceProxy::serialize(const void* object, SerializationNode& nod
}
void* CMAPTorsionForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
CMAPTorsionForce* force = new CMAPTorsionForce();
try {
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& maps = node.getChildNode("Maps");
for (int i = 0; i < (int) maps.getChildren().size(); i++) {
const SerializationNode& map = maps.getChildren()[i];
......
serialization/src/CustomAngleForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ CustomAngleForceProxy::CustomAngleForceProxy() : SerializationProxy("CustomAngle
}
void CustomAngleForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const CustomAngleForce& force = *reinterpret_cast<const CustomAngleForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
node.setStringProperty("energy", force.getEnergyFunction());
SerializationNode& perAngleParams = node.createChildNode("PerAngleParameters");
for (int i = 0; i < force.getNumPerAngleParameters(); i++) {
......@@ -70,12 +71,15 @@ void CustomAngleForceProxy::serialize(const void* object, SerializationNode& nod
}
void* CustomAngleForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
CustomAngleForce* force = NULL;
try {
CustomAngleForce* force = new CustomAngleForce(node.getStringProperty("energy"));
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& perAngleParams = node.getChildNode("PerAngleParameters");
for (int i = 0; i < (int) perAngleParams.getChildren().size(); i++) {
const SerializationNode& parameter = perAngleParams.getChildren()[i];
......
serialization/src/CustomBondForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ CustomBondForceProxy::CustomBondForceProxy() : SerializationProxy("CustomBondFor
}
void CustomBondForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const CustomBondForce& force = *reinterpret_cast<const CustomBondForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
node.setStringProperty("energy", force.getEnergyFunction());
SerializationNode& perBondParams = node.createChildNode("PerBondParameters");
for (int i = 0; i < force.getNumPerBondParameters(); i++) {
......@@ -70,12 +71,15 @@ void CustomBondForceProxy::serialize(const void* object, SerializationNode& node
}
void* CustomBondForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
CustomBondForce* force = NULL;
try {
CustomBondForce* force = new CustomBondForce(node.getStringProperty("energy"));
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& perBondParams = node.getChildNode("PerBondParameters");
for (int i = 0; i < (int) perBondParams.getChildren().size(); i++) {
const SerializationNode& parameter = perBondParams.getChildren()[i];
......
serialization/src/CustomCentroidBondForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2015 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ CustomCentroidBondForceProxy::CustomCentroidBondForceProxy() : SerializationProx
}
void CustomCentroidBondForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const CustomCentroidBondForce& force = *reinterpret_cast<const CustomCentroidBondForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
node.setIntProperty("groups", force.getNumGroupsPerBond());
node.setStringProperty("energy", force.getEnergyFunction());
SerializationNode& perBondParams = node.createChildNode("PerBondParameters");
......@@ -93,12 +94,15 @@ void CustomCentroidBondForceProxy::serialize(const void* object, SerializationNo
}
void* CustomCentroidBondForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
CustomCentroidBondForce* force = NULL;
try {
CustomCentroidBondForce* force = new CustomCentroidBondForce(node.getIntProperty("groups"), node.getStringProperty("energy"));
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& perBondParams = node.getChildNode("PerBondParameters");
for (int i = 0; i < (int) perBondParams.getChildren().size(); i++) {
const SerializationNode& parameter = perBondParams.getChildren()[i];
......
serialization/src/CustomCompoundBondForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ CustomCompoundBondForceProxy::CustomCompoundBondForceProxy() : SerializationProx
}
void CustomCompoundBondForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const CustomCompoundBondForce& force = *reinterpret_cast<const CustomCompoundBondForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
node.setIntProperty("particles", force.getNumParticlesPerBond());
node.setStringProperty("energy", force.getEnergyFunction());
SerializationNode& perBondParams = node.createChildNode("PerBondParameters");
......@@ -80,12 +81,15 @@ void CustomCompoundBondForceProxy::serialize(const void* object, SerializationNo
}
void* CustomCompoundBondForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
CustomCompoundBondForce* force = NULL;
try {
CustomCompoundBondForce* force = new CustomCompoundBondForce(node.getIntProperty("particles"), node.getStringProperty("energy"));
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& perBondParams = node.getChildNode("PerBondParameters");
for (int i = 0; i < (int) perBondParams.getChildren().size(); i++) {
const SerializationNode& parameter = perBondParams.getChildren()[i];
......
serialization/src/CustomTorsionForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ CustomTorsionForceProxy::CustomTorsionForceProxy() : SerializationProxy("CustomT
}
void CustomTorsionForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const CustomTorsionForce& force = *reinterpret_cast<const CustomTorsionForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
node.setStringProperty("energy", force.getEnergyFunction());
SerializationNode& perTorsionParams = node.createChildNode("PerTorsionParameters");
for (int i = 0; i < force.getNumPerTorsionParameters(); i++) {
......@@ -70,12 +71,15 @@ void CustomTorsionForceProxy::serialize(const void* object, SerializationNode& n
}
void* CustomTorsionForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
CustomTorsionForce* force = NULL;
try {
CustomTorsionForce* force = new CustomTorsionForce(node.getStringProperty("energy"));
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& perTorsionParams = node.getChildNode("PerTorsionParameters");
for (int i = 0; i < (int) perTorsionParams.getChildren().size(); i++) {
const SerializationNode& parameter = perTorsionParams.getChildren()[i];
......
serialization/src/HarmonicAngleForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ HarmonicAngleForceProxy::HarmonicAngleForceProxy() : SerializationProxy("Harmoni
}
void HarmonicAngleForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const HarmonicAngleForce& force = *reinterpret_cast<const HarmonicAngleForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
SerializationNode& bonds = node.createChildNode("Angles");
for (int i = 0; i < force.getNumAngles(); i++) {
int particle1, particle2, particle3;
......@@ -55,11 +56,14 @@ void HarmonicAngleForceProxy::serialize(const void* object, SerializationNode& n
}
void* HarmonicAngleForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
HarmonicAngleForce* force = new HarmonicAngleForce();
try {
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& angles = node.getChildNode("Angles");
for (int i = 0; i < (int) angles.getChildren().size(); i++) {
const SerializationNode& angle = angles.getChildren()[i];
......
serialization/src/HarmonicBondForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ HarmonicBondForceProxy::HarmonicBondForceProxy() : SerializationProxy("HarmonicB
}
void HarmonicBondForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const HarmonicBondForce& force = *reinterpret_cast<const HarmonicBondForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
SerializationNode& bonds = node.createChildNode("Bonds");
for (int i = 0; i < force.getNumBonds(); i++) {
int particle1, particle2;
......@@ -55,11 +56,14 @@ void HarmonicBondForceProxy::serialize(const void* object, SerializationNode& no
}
void* HarmonicBondForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
HarmonicBondForce* force = new HarmonicBondForce();
try {
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& bonds = node.getChildNode("Bonds");
for (int i = 0; i < (int) bonds.getChildren().size(); i++) {
const SerializationNode& bond = bonds.getChildren()[i];
......
serialization/src/MonteCarloAnisotropicBarostatProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -52,7 +52,7 @@ void MonteCarloAnisotropicBarostatProxy::serialize(const void* object, Serializa
node.setBoolProperty("scalex", force.getScaleX());
node.setBoolProperty("scaley", force.getScaleY());
node.setBoolProperty("scalez", force.getScaleZ());
node.setDoubleProperty("temperature", force.getTemperature());
node.setDoubleProperty("temperature", force.getDefaultTemperature());
node.setIntProperty("frequency", force.getFrequency());
node.setIntProperty("randomSeed", force.getRandomNumberSeed());
}
......
serialization/src/MonteCarloBarostatProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -46,7 +46,7 @@ void MonteCarloBarostatProxy::serialize(const void* object, SerializationNode& n
const MonteCarloBarostat& force = *reinterpret_cast<const MonteCarloBarostat*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setDoubleProperty("pressure", force.getDefaultPressure());
node.setDoubleProperty("temperature", force.getTemperature());
node.setDoubleProperty("temperature", force.getDefaultTemperature());
node.setIntProperty("frequency", force.getFrequency());
node.setIntProperty("randomSeed", force.getRandomNumberSeed());
}
......
serialization/src/MonteCarloMembraneBarostatProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -47,7 +47,7 @@ void MonteCarloMembraneBarostatProxy::serialize(const void* object, Serializatio
node.setIntProperty("forceGroup", force.getForceGroup());
node.setDoubleProperty("pressure", force.getDefaultPressure());
node.setDoubleProperty("surfaceTension", force.getDefaultSurfaceTension());
node.setDoubleProperty("temperature", force.getTemperature());
node.setDoubleProperty("temperature", force.getDefaultTemperature());
node.setIntProperty("xymode", force.getXYMode());
node.setIntProperty("zmode", force.getZMode());
node.setIntProperty("frequency", force.getFrequency());
......
serialization/src/PeriodicTorsionForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ PeriodicTorsionForceProxy::PeriodicTorsionForceProxy() : SerializationProxy("Per
}
void PeriodicTorsionForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const PeriodicTorsionForce& force = *reinterpret_cast<const PeriodicTorsionForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
SerializationNode& torsions = node.createChildNode("Torsions");
for (int i = 0; i < force.getNumTorsions(); i++) {
int particle1, particle2, particle3, particle4, periodicity;
......@@ -55,11 +56,14 @@ void PeriodicTorsionForceProxy::serialize(const void* object, SerializationNode&
}
void* PeriodicTorsionForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
PeriodicTorsionForce* force = new PeriodicTorsionForce();
try {
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& torsions = node.getChildNode("Torsions");
for (int i = 0; i < (int) torsions.getChildren().size(); i++) {
const SerializationNode& torsion = torsions.getChildren()[i];
......
serialization/src/RBTorsionForceProxy.cpp
View file @ 2e9c418a
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -42,9 +42,10 @@ RBTorsionForceProxy::RBTorsionForceProxy() : SerializationProxy("RBTorsionForce"
}
void RBTorsionForceProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
node.setIntProperty("version", 2);
const RBTorsionForce& force = *reinterpret_cast<const RBTorsionForce*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
SerializationNode& torsions = node.createChildNode("Torsions");
for (int i = 0; i < force.getNumTorsions(); i++) {
int particle1, particle2, particle3, particle4;
......@@ -55,11 +56,14 @@ void RBTorsionForceProxy::serialize(const void* object, SerializationNode& node)
}
void* RBTorsionForceProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
int version = node.getIntProperty("version");
if (version < 1 || version > 2)
throw OpenMMException("Unsupported version number");
RBTorsionForce* force = new RBTorsionForce();
try {
force->setForceGroup(node.getIntProperty("forceGroup", 0));
if (version > 1)
force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
const SerializationNode& torsions = node.getChildNode("Torsions");
for (int i = 0; i < (int) torsions.getChildren().size(); i++) {
const SerializationNode& torsion = torsions.getChildren()[i];
......
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