Skip to content

GitLab

"wrappers/python/vscode:/vscode.git/clone" did not exist on "38f286e503d7701a3aead9f1b9b080ab4b788b55"
Commit a4020466 authored by Peter Eastman's avatar Peter Eastman
Browse files

Renamed OpenMMContext to Context

parent 95b8dbd6
Hide whitespace changes
Inline Side-by-side
Showing with 86 additions and 86 deletions
platforms/reference/src/ReferenceKernels.h
View file @ a4020466
...@@ -67,7 +67,7 @@ public: ...@@ -67,7 +67,7 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void execute(OpenMMContextImpl& context); void execute(ContextImpl& context);
}; };
/** /**
...@@ -88,13 +88,13 @@ public: ...@@ -88,13 +88,13 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
double getTime(const OpenMMContextImpl& context) const; double getTime(const ContextImpl& context) const;
/** /**
* Set the current time (in picoseconds). * Set the current time (in picoseconds).
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void setTime(OpenMMContextImpl& context, double time); void setTime(ContextImpl& context, double time);
private: private:
ReferencePlatform::PlatformData& data; ReferencePlatform::PlatformData& data;
}; };
...@@ -119,14 +119,14 @@ public: ...@@ -119,14 +119,14 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void executeForces(OpenMMContextImpl& context); void executeForces(ContextImpl& context);
/** /**
* Execute the kernel to calculate the energy. * Execute the kernel to calculate the energy.
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @return the potential energy due to the HarmonicBondForce * @return the potential energy due to the HarmonicBondForce
*/ */
double executeEnergy(OpenMMContextImpl& context); double executeEnergy(ContextImpl& context);
private: private:
int numBonds; int numBonds;
int **bondIndexArray; int **bondIndexArray;
...@@ -153,14 +153,14 @@ public: ...@@ -153,14 +153,14 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void executeForces(OpenMMContextImpl& context); void executeForces(ContextImpl& context);
/** /**
* Execute the kernel to calculate the energy. * Execute the kernel to calculate the energy.
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @return the potential energy due to the HarmonicAngleForce * @return the potential energy due to the HarmonicAngleForce
*/ */
double executeEnergy(OpenMMContextImpl& context); double executeEnergy(ContextImpl& context);
private: private:
int numAngles; int numAngles;
int **angleIndexArray; int **angleIndexArray;
...@@ -187,14 +187,14 @@ public: ...@@ -187,14 +187,14 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void executeForces(OpenMMContextImpl& context); void executeForces(ContextImpl& context);
/** /**
* Execute the kernel to calculate the energy. * Execute the kernel to calculate the energy.
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @return the potential energy due to the PeriodicTorsionForce * @return the potential energy due to the PeriodicTorsionForce
*/ */
double executeEnergy(OpenMMContextImpl& context); double executeEnergy(ContextImpl& context);
private: private:
int numTorsions; int numTorsions;
int **torsionIndexArray; int **torsionIndexArray;
...@@ -221,14 +221,14 @@ public: ...@@ -221,14 +221,14 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void executeForces(OpenMMContextImpl& context); void executeForces(ContextImpl& context);
/** /**
* Execute the kernel to calculate the energy. * Execute the kernel to calculate the energy.
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @return the potential energy due to the RBTorsionForce * @return the potential energy due to the RBTorsionForce
*/ */
double executeEnergy(OpenMMContextImpl& context); double executeEnergy(ContextImpl& context);
private: private:
int numTorsions; int numTorsions;
int **torsionIndexArray; int **torsionIndexArray;
...@@ -255,14 +255,14 @@ public: ...@@ -255,14 +255,14 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void executeForces(OpenMMContextImpl& context); void executeForces(ContextImpl& context);
/** /**
* Execute the kernel to calculate the energy. * Execute the kernel to calculate the energy.
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @return the potential energy due to the NonbondedForce * @return the potential energy due to the NonbondedForce
*/ */
double executeEnergy(OpenMMContextImpl& context); double executeEnergy(ContextImpl& context);
private: private:
int numParticles, num14; int numParticles, num14;
int **exclusionArray, **bonded14IndexArray; int **exclusionArray, **bonded14IndexArray;
...@@ -294,14 +294,14 @@ public: ...@@ -294,14 +294,14 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void executeForces(OpenMMContextImpl& context); void executeForces(ContextImpl& context);
/** /**
* Execute the kernel to calculate the energy. * Execute the kernel to calculate the energy.
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @return the potential energy due to the GBSAOBCForce * @return the potential energy due to the GBSAOBCForce
*/ */
double executeEnergy(OpenMMContextImpl& context); double executeEnergy(ContextImpl& context);
private: private:
CpuObc* obc; CpuObc* obc;
std::vector<RealOpenMM> charges; std::vector<RealOpenMM> charges;
...@@ -328,14 +328,14 @@ public: ...@@ -328,14 +328,14 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void executeForces(OpenMMContextImpl& context); void executeForces(ContextImpl& context);
/** /**
* Execute the kernel to calculate the energy. * Execute the kernel to calculate the energy.
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @return the potential energy due to the GBVIForce * @return the potential energy due to the GBVIForce
*/ */
double executeEnergy(OpenMMContextImpl& context); double executeEnergy(ContextImpl& context);
private: private:
CpuGBVI * gbvi; CpuGBVI * gbvi;
std::vector<RealOpenMM> charges; std::vector<RealOpenMM> charges;
...@@ -363,7 +363,7 @@ public: ...@@ -363,7 +363,7 @@ public:
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @param integrator the VerletIntegrator this kernel is being used for * @param integrator the VerletIntegrator this kernel is being used for
*/ */
void execute(OpenMMContextImpl& context, const VerletIntegrator& integrator); void execute(ContextImpl& context, const VerletIntegrator& integrator);
private: private:
ReferencePlatform::PlatformData& data; ReferencePlatform::PlatformData& data;
ReferenceVerletDynamics* dynamics; ReferenceVerletDynamics* dynamics;
...@@ -397,7 +397,7 @@ public: ...@@ -397,7 +397,7 @@ public:
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @param integrator the LangevinIntegrator this kernel is being used for * @param integrator the LangevinIntegrator this kernel is being used for
*/ */
void execute(OpenMMContextImpl& context, const LangevinIntegrator& integrator); void execute(ContextImpl& context, const LangevinIntegrator& integrator);
private: private:
ReferencePlatform::PlatformData& data; ReferencePlatform::PlatformData& data;
ReferenceStochasticDynamics* dynamics; ReferenceStochasticDynamics* dynamics;
...@@ -431,7 +431,7 @@ public: ...@@ -431,7 +431,7 @@ public:
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
* @param integrator the BrownianIntegrator this kernel is being used for * @param integrator the BrownianIntegrator this kernel is being used for
*/ */
void execute(OpenMMContextImpl& context, const BrownianIntegrator& integrator); void execute(ContextImpl& context, const BrownianIntegrator& integrator);
private: private:
ReferencePlatform::PlatformData& data; ReferencePlatform::PlatformData& data;
ReferenceBrownianDynamics* dynamics; ReferenceBrownianDynamics* dynamics;
...@@ -466,7 +466,7 @@ public: ...@@ -466,7 +466,7 @@ public:
* @param integrator the LangevinIntegrator this kernel is being used for * @param integrator the LangevinIntegrator this kernel is being used for
* @param maxTime the maximum time beyond which the simulation should not be advanced * @param maxTime the maximum time beyond which the simulation should not be advanced
*/ */
void execute(OpenMMContextImpl& context, const VariableLangevinIntegrator& integrator, double maxTime); void execute(ContextImpl& context, const VariableLangevinIntegrator& integrator, double maxTime);
private: private:
ReferencePlatform::PlatformData& data; ReferencePlatform::PlatformData& data;
ReferenceVariableStochasticDynamics* dynamics; ReferenceVariableStochasticDynamics* dynamics;
...@@ -501,7 +501,7 @@ public: ...@@ -501,7 +501,7 @@ public:
* @param integrator the VerletIntegrator this kernel is being used for * @param integrator the VerletIntegrator this kernel is being used for
* @param maxTime the maximum time beyond which the simulation should not be advanced * @param maxTime the maximum time beyond which the simulation should not be advanced
*/ */
void execute(OpenMMContextImpl& context, const VariableVerletIntegrator& integrator, double maxTime); void execute(ContextImpl& context, const VariableVerletIntegrator& integrator, double maxTime);
private: private:
ReferencePlatform::PlatformData& data; ReferencePlatform::PlatformData& data;
ReferenceVariableVerletDynamics* dynamics; ReferenceVariableVerletDynamics* dynamics;
...@@ -533,7 +533,7 @@ public: ...@@ -533,7 +533,7 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void execute(OpenMMContextImpl& context); void execute(ContextImpl& context);
private: private:
ReferenceAndersenThermostat* thermostat; ReferenceAndersenThermostat* thermostat;
RealOpenMM* masses; RealOpenMM* masses;
...@@ -557,7 +557,7 @@ public: ...@@ -557,7 +557,7 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
double execute(OpenMMContextImpl& context); double execute(ContextImpl& context);
private: private:
std::vector<double> masses; std::vector<double> masses;
}; };
...@@ -581,7 +581,7 @@ public: ...@@ -581,7 +581,7 @@ public:
* *
* @param context the context in which to execute this kernel * @param context the context in which to execute this kernel
*/ */
void execute(OpenMMContextImpl& context); void execute(ContextImpl& context);
private: private:
ReferencePlatform::PlatformData& data; ReferencePlatform::PlatformData& data;
std::vector<double> masses; std::vector<double> masses;
......
platforms/reference/src/ReferencePlatform.cpp
View file @ a4020466
...@@ -32,7 +32,7 @@ ...@@ -32,7 +32,7 @@
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "ReferenceKernelFactory.h" #include "ReferenceKernelFactory.h"
#include "ReferenceKernels.h" #include "ReferenceKernels.h"
#include "openmm/internal/OpenMMContextImpl.h" #include "openmm/internal/ContextImpl.h"
#include "SimTKUtilities/SimTKOpenMMRealType.h" #include "SimTKUtilities/SimTKOpenMMRealType.h"
using namespace OpenMM; using namespace OpenMM;
...@@ -66,11 +66,11 @@ const StreamFactory& ReferencePlatform::getDefaultStreamFactory() const { ...@@ -66,11 +66,11 @@ const StreamFactory& ReferencePlatform::getDefaultStreamFactory() const {
return defaultStreamFactory; return defaultStreamFactory;
} }
void ReferencePlatform::contextCreated(OpenMMContextImpl& context) const { void ReferencePlatform::contextCreated(ContextImpl& context) const {
context.setPlatformData(new PlatformData()); context.setPlatformData(new PlatformData());
} }
void ReferencePlatform::contextDestroyed(OpenMMContextImpl& context) const { void ReferencePlatform::contextDestroyed(ContextImpl& context) const {
PlatformData* data = reinterpret_cast<PlatformData*>(context.getPlatformData()); PlatformData* data = reinterpret_cast<PlatformData*>(context.getPlatformData());
delete data; delete data;
} }
platforms/reference/src/ReferenceStreamFactory.cpp
View file @ a4020466
...@@ -36,7 +36,7 @@ ...@@ -36,7 +36,7 @@
using namespace OpenMM; using namespace OpenMM;
StreamImpl* ReferenceStreamFactory::createStreamImpl(std::string name, int size, Stream::DataType type, const Platform& platform, OpenMMContextImpl& context) const { StreamImpl* ReferenceStreamFactory::createStreamImpl(std::string name, int size, Stream::DataType type, const Platform& platform, ContextImpl& context) const {
switch (type) { switch (type) {
case Stream::Float: case Stream::Float:
case Stream::Float2: case Stream::Float2:
......
platforms/reference/tests/TestReferenceAndersenThermostat.cpp
View file @ a4020466
...@@ -35,7 +35,7 @@ ...@@ -35,7 +35,7 @@
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/AndersenThermostat.h" #include "openmm/AndersenThermostat.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
#include "openmm/System.h" #include "openmm/System.h"
...@@ -63,7 +63,7 @@ void testTemperature() { ...@@ -63,7 +63,7 @@ void testTemperature() {
system.addForce(forceField); system.addForce(forceField);
AndersenThermostat* thermstat = new AndersenThermostat(temp, collisionFreq); AndersenThermostat* thermstat = new AndersenThermostat(temp, collisionFreq);
system.addForce(thermstat); system.addForce(thermstat);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2)); positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
...@@ -111,7 +111,7 @@ void testRandomSeed() { ...@@ -111,7 +111,7 @@ void testRandomSeed() {
// Try twice with the same random seed. // Try twice with the same random seed.
thermostat->setRandomNumberSeed(5); thermostat->setRandomNumberSeed(5);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
context.setPositions(positions); context.setPositions(positions);
context.setVelocities(velocities); context.setVelocities(velocities);
integrator.step(10); integrator.step(10);
......
platforms/reference/tests/TestReferenceBrownianIntegrator.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/HarmonicBondForce.h" #include "openmm/HarmonicBondForce.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
...@@ -60,7 +60,7 @@ void testSingleBond() { ...@@ -60,7 +60,7 @@ void testSingleBond() {
HarmonicBondForce* forceField = new HarmonicBondForce(); HarmonicBondForce* forceField = new HarmonicBondForce();
forceField->addBond(0, 1, 1.5, 1); forceField->addBond(0, 1, 1.5, 1);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(2); vector<Vec3> positions(2);
positions[0] = Vec3(-1, 0, 0); positions[0] = Vec3(-1, 0, 0);
positions[1] = Vec3(1, 0, 0); positions[1] = Vec3(1, 0, 0);
...@@ -98,7 +98,7 @@ void testTemperature() { ...@@ -98,7 +98,7 @@ void testTemperature() {
for (int i = 0; i < numBonds; ++i) for (int i = 0; i < numBonds; ++i)
forceField->addBond(i, i+1, 1.0, 5.0); forceField->addBond(i, i+1, 1.0, 5.0);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3(i, 0, 0); positions[i] = Vec3(i, 0, 0);
...@@ -137,7 +137,7 @@ void testConstraints() { ...@@ -137,7 +137,7 @@ void testConstraints() {
for (int i = 0; i < numParticles-1; ++i) for (int i = 0; i < numParticles-1; ++i)
system.addConstraint(i, i+1, 1.0); system.addConstraint(i, i+1, 1.0);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles); vector<Vec3> velocities(numParticles);
init_gen_rand(0); init_gen_rand(0);
...@@ -185,7 +185,7 @@ void testRandomSeed() { ...@@ -185,7 +185,7 @@ void testRandomSeed() {
// Try twice with the same random seed. // Try twice with the same random seed.
integrator.setRandomNumberSeed(5); integrator.setRandomNumberSeed(5);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
context.setPositions(positions); context.setPositions(positions);
context.setVelocities(velocities); context.setVelocities(velocities);
integrator.step(10); integrator.step(10);
......
platforms/reference/tests/TestReferenceCMMotionRemover.cpp
View file @ a4020466
...@@ -35,7 +35,7 @@ ...@@ -35,7 +35,7 @@
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/CMMotionRemover.h" #include "openmm/CMMotionRemover.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/HarmonicBondForce.h" #include "openmm/HarmonicBondForce.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
...@@ -77,7 +77,7 @@ void testMotionRemoval() { ...@@ -77,7 +77,7 @@ void testMotionRemoval() {
system.addForce(nonbonded); system.addForce(nonbonded);
CMMotionRemover* remover = new CMMotionRemover(); CMMotionRemover* remover = new CMMotionRemover();
system.addForce(remover); system.addForce(remover);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles); vector<Vec3> velocities(numParticles);
init_gen_rand(0); init_gen_rand(0);
......
platforms/reference/tests/TestReferenceEwald.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
#include "openmm/System.h" #include "openmm/System.h"
...@@ -64,7 +64,7 @@ void testEwald() { ...@@ -64,7 +64,7 @@ void testEwald() {
nonbonded->setPeriodicBoxVectors(Vec3(6, 0, 0), Vec3(0, 6, 0), Vec3(0, 0, 6)); nonbonded->setPeriodicBoxVectors(Vec3(6, 0, 0), Vec3(0, 6, 0), Vec3(0, 0, 6));
nonbonded->setEwaldErrorTolerance(TOL); nonbonded->setEwaldErrorTolerance(TOL);
system.addForce(nonbonded); system.addForce(nonbonded);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(2); vector<Vec3> positions(2);
positions[0] = Vec3(3.048000,2.764000,3.156000); positions[0] = Vec3(3.048000,2.764000,3.156000);
positions[1] = Vec3(2.809000,2.888000,2.571000); positions[1] = Vec3(2.809000,2.888000,2.571000);
...@@ -99,7 +99,7 @@ void testPME() { ...@@ -99,7 +99,7 @@ void testPME() {
nonbonded->setPeriodicBoxVectors(Vec3(1.86206, 0, 0), Vec3(0, 1.86206, 0), Vec3(0, 0, 1.86206)); nonbonded->setPeriodicBoxVectors(Vec3(1.86206, 0, 0), Vec3(0, 1.86206, 0), Vec3(0, 0, 1.86206));
nonbonded->setEwaldErrorTolerance(TOL); nonbonded->setEwaldErrorTolerance(TOL);
system.addForce(nonbonded); system.addForce(nonbonded);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(42); vector<Vec3> positions(42);
positions[0] = Vec3( 0.23,0.628,0.113); positions[0] = Vec3( 0.23,0.628,0.113);
positions[1] = Vec3(0.137,0.626, 0.15); positions[1] = Vec3(0.137,0.626, 0.15);
......
platforms/reference/tests/TestReferenceGBSAOBCForce.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/GBSAOBCForce.h" #include "openmm/GBSAOBCForce.h"
#include "openmm/System.h" #include "openmm/System.h"
...@@ -58,7 +58,7 @@ void testSingleParticle() { ...@@ -58,7 +58,7 @@ void testSingleParticle() {
GBSAOBCForce* forceField = new GBSAOBCForce(); GBSAOBCForce* forceField = new GBSAOBCForce();
forceField->addParticle(0.5, 0.15, 1); forceField->addParticle(0.5, 0.15, 1);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(1); vector<Vec3> positions(1);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
context.setPositions(positions); context.setPositions(positions);
...@@ -96,7 +96,7 @@ void testCutoffAndPeriodic() { ...@@ -96,7 +96,7 @@ void testCutoffAndPeriodic() {
// Calculate the forces for both cutoff and periodic with two different atom positions. // Calculate the forces for both cutoff and periodic with two different atom positions.
nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic); nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
context.setPositions(positions); context.setPositions(positions);
State state1 = context.getState(State::Forces); State state1 = context.getState(State::Forces);
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic); nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
...@@ -134,7 +134,7 @@ void testForce() { ...@@ -134,7 +134,7 @@ void testForce() {
forceField->addParticle(i%2 == 0 ? -1 : 1, 0.15, 1); forceField->addParticle(i%2 == 0 ? -1 : 1, 0.15, 1);
} }
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
// Set random positions for all the particles. // Set random positions for all the particles.
......
platforms/reference/tests/TestReferenceGBVIForce.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/HarmonicBondForce.h" #include "openmm/HarmonicBondForce.h"
#include "openmm/GBVIForce.h" #include "openmm/GBVIForce.h"
...@@ -66,7 +66,7 @@ void testSingleParticle() { ...@@ -66,7 +66,7 @@ void testSingleParticle() {
forceField->addParticle(charge, radius, gamma); forceField->addParticle(charge, radius, gamma);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(1); vector<Vec3> positions(1);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
context.setPositions(positions); context.setPositions(positions);
...@@ -111,7 +111,7 @@ void testCutoffAndPeriodic() { ...@@ -111,7 +111,7 @@ void testCutoffAndPeriodic() {
// Calculate the forces for both cutoff and periodic with two different atom positions. // Calculate the forces for both cutoff and periodic with two different atom positions.
nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic); nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
context.setPositions(positions); context.setPositions(positions);
State state1 = context.getState(State::Forces); State state1 = context.getState(State::Forces);
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic); nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
...@@ -204,7 +204,7 @@ void testEnergyEthane() { ...@@ -204,7 +204,7 @@ void testEnergyEthane() {
system.addForce(forceField); system.addForce(forceField);
} }
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
/* /*
0.5480 1.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0.5480 1.7661 0.0000 H 0 0 0 0 0 0 0 0 0
...@@ -314,7 +314,7 @@ void testEnergyTwoParticle() { ...@@ -314,7 +314,7 @@ void testEnergyTwoParticle() {
system.addForce(forceField); system.addForce(forceField);
} }
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
positions[0] = Vec3( 0.0000, 0.0000, 0.0000); positions[0] = Vec3( 0.0000, 0.0000, 0.0000);
......
platforms/reference/tests/TestReferenceHarmonicAngleForce.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/HarmonicAngleForce.h" #include "openmm/HarmonicAngleForce.h"
#include "openmm/System.h" #include "openmm/System.h"
...@@ -60,7 +60,7 @@ void testAngles() { ...@@ -60,7 +60,7 @@ void testAngles() {
forceField->addAngle(0, 1, 2, PI_M/3, 1.1); forceField->addAngle(0, 1, 2, PI_M/3, 1.1);
forceField->addAngle(1, 2, 3, PI_M/2, 1.2); forceField->addAngle(1, 2, 3, PI_M/2, 1.2);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(4); vector<Vec3> positions(4);
positions[0] = Vec3(0, 1, 0); positions[0] = Vec3(0, 1, 0);
positions[1] = Vec3(0, 0, 0); positions[1] = Vec3(0, 0, 0);
......
platforms/reference/tests/TestReferenceHarmonicBondForce.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/HarmonicBondForce.h" #include "openmm/HarmonicBondForce.h"
#include "openmm/System.h" #include "openmm/System.h"
...@@ -59,7 +59,7 @@ void testBonds() { ...@@ -59,7 +59,7 @@ void testBonds() {
forceField->addBond(0, 1, 1.5, 0.8); forceField->addBond(0, 1, 1.5, 0.8);
forceField->addBond(1, 2, 1.2, 0.7); forceField->addBond(1, 2, 1.2, 0.7);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(3); vector<Vec3> positions(3);
positions[0] = Vec3(0, 2, 0); positions[0] = Vec3(0, 2, 0);
positions[1] = Vec3(0, 0, 0); positions[1] = Vec3(0, 0, 0);
......
platforms/reference/tests/TestReferenceKineticEnergy.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/System.h" #include "openmm/System.h"
#include "openmm/VerletIntegrator.h" #include "openmm/VerletIntegrator.h"
...@@ -52,7 +52,7 @@ void testCalcKE() { ...@@ -52,7 +52,7 @@ void testCalcKE() {
for (int i = 0; i < 4; ++i) for (int i = 0; i < 4; ++i)
system.addParticle(i+1); system.addParticle(i+1);
VerletIntegrator integrator(0.01); VerletIntegrator integrator(0.01);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> velocities(4); vector<Vec3> velocities(4);
velocities[0] = Vec3(1, 0, 0); velocities[0] = Vec3(1, 0, 0);
velocities[1] = Vec3(0, 1, 0); velocities[1] = Vec3(0, 1, 0);
......
platforms/reference/tests/TestReferenceLangevinIntegrator.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/HarmonicBondForce.h" #include "openmm/HarmonicBondForce.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
...@@ -59,7 +59,7 @@ void testSingleBond() { ...@@ -59,7 +59,7 @@ void testSingleBond() {
HarmonicBondForce* forceField = new HarmonicBondForce(); HarmonicBondForce* forceField = new HarmonicBondForce();
forceField->addBond(0, 1, 1.5, 1); forceField->addBond(0, 1, 1.5, 1);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(2); vector<Vec3> positions(2);
positions[0] = Vec3(-1, 0, 0); positions[0] = Vec3(-1, 0, 0);
positions[1] = Vec3(1, 0, 0); positions[1] = Vec3(1, 0, 0);
...@@ -106,7 +106,7 @@ void testTemperature() { ...@@ -106,7 +106,7 @@ void testTemperature() {
forceField->addParticle((i%2 == 0 ? 1.0 : -1.0), 1.0, 5.0); forceField->addParticle((i%2 == 0 ? 1.0 : -1.0), 1.0, 5.0);
} }
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2)); positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
...@@ -144,7 +144,7 @@ void testConstraints() { ...@@ -144,7 +144,7 @@ void testConstraints() {
for (int i = 0; i < numParticles-1; ++i) for (int i = 0; i < numParticles-1; ++i)
system.addConstraint(i, i+1, 1.0); system.addConstraint(i, i+1, 1.0);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles); vector<Vec3> velocities(numParticles);
init_gen_rand(0); init_gen_rand(0);
...@@ -192,7 +192,7 @@ void testRandomSeed() { ...@@ -192,7 +192,7 @@ void testRandomSeed() {
// Try twice with the same random seed. // Try twice with the same random seed.
integrator.setRandomNumberSeed(5); integrator.setRandomNumberSeed(5);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
context.setPositions(positions); context.setPositions(positions);
context.setVelocities(velocities); context.setVelocities(velocities);
integrator.step(10); integrator.step(10);
......
platforms/reference/tests/TestReferenceNonbondedForce.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
#include "openmm/System.h" #include "openmm/System.h"
...@@ -59,7 +59,7 @@ void testCoulomb() { ...@@ -59,7 +59,7 @@ void testCoulomb() {
forceField->addParticle(0.5, 1, 0); forceField->addParticle(0.5, 1, 0);
forceField->addParticle(-1.5, 1, 0); forceField->addParticle(-1.5, 1, 0);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(2); vector<Vec3> positions(2);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(2, 0, 0); positions[1] = Vec3(2, 0, 0);
...@@ -82,7 +82,7 @@ void testLJ() { ...@@ -82,7 +82,7 @@ void testLJ() {
forceField->addParticle(0, 1.2, 1); forceField->addParticle(0, 1.2, 1);
forceField->addParticle(0, 1.4, 2); forceField->addParticle(0, 1.4, 2);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(2); vector<Vec3> positions(2);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(2, 0, 0); positions[1] = Vec3(2, 0, 0);
...@@ -123,7 +123,7 @@ void testExclusionsAnd14() { ...@@ -123,7 +123,7 @@ void testExclusionsAnd14() {
second14 = i; second14 = i;
} }
system.addForce(nonbonded); system.addForce(nonbonded);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
for (int i = 1; i < 5; ++i) { for (int i = 1; i < 5; ++i) {
// Test LJ forces // Test LJ forces
...@@ -202,7 +202,7 @@ void testCutoff() { ...@@ -202,7 +202,7 @@ void testCutoff() {
const double eps = 50.0; const double eps = 50.0;
forceField->setReactionFieldDielectric(eps); forceField->setReactionFieldDielectric(eps);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(3); vector<Vec3> positions(3);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(0, 2, 0); positions[1] = Vec3(0, 2, 0);
...@@ -253,7 +253,7 @@ void testCutoff14() { ...@@ -253,7 +253,7 @@ void testCutoff14() {
second14 = i; second14 = i;
} }
system.addForce(nonbonded); system.addForce(nonbonded);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(5); vector<Vec3> positions(5);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(1, 0, 0); positions[1] = Vec3(1, 0, 0);
...@@ -337,7 +337,7 @@ void testPeriodic() { ...@@ -337,7 +337,7 @@ void testPeriodic() {
nonbonded->setCutoffDistance(cutoff); nonbonded->setCutoffDistance(cutoff);
nonbonded->setPeriodicBoxVectors(Vec3(4, 0, 0), Vec3(0, 4, 0), Vec3(0, 0, 4)); nonbonded->setPeriodicBoxVectors(Vec3(4, 0, 0), Vec3(0, 4, 0), Vec3(0, 0, 4));
system.addForce(nonbonded); system.addForce(nonbonded);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(3); vector<Vec3> positions(3);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(2, 0, 0); positions[1] = Vec3(2, 0, 0);
......
platforms/reference/tests/TestReferencePeriodicTorsionForce.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/PeriodicTorsionForce.h" #include "openmm/PeriodicTorsionForce.h"
#include "openmm/System.h" #include "openmm/System.h"
...@@ -59,7 +59,7 @@ void testPeriodicTorsions() { ...@@ -59,7 +59,7 @@ void testPeriodicTorsions() {
PeriodicTorsionForce* forceField = new PeriodicTorsionForce(); PeriodicTorsionForce* forceField = new PeriodicTorsionForce();
forceField->addTorsion(0, 1, 2, 3, 2, PI_M/3, 1.1); forceField->addTorsion(0, 1, 2, 3, 2, PI_M/3, 1.1);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(4); vector<Vec3> positions(4);
positions[0] = Vec3(0, 1, 0); positions[0] = Vec3(0, 1, 0);
positions[1] = Vec3(0, 0, 0); positions[1] = Vec3(0, 0, 0);
......
platforms/reference/tests/TestReferenceRBTorsionForce.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/RBTorsionForce.h" #include "openmm/RBTorsionForce.h"
#include "openmm/System.h" #include "openmm/System.h"
...@@ -59,7 +59,7 @@ void testRBTorsions() { ...@@ -59,7 +59,7 @@ void testRBTorsions() {
RBTorsionForce* forceField = new RBTorsionForce(); RBTorsionForce* forceField = new RBTorsionForce();
forceField->addTorsion(0, 1, 2, 3, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6); forceField->addTorsion(0, 1, 2, 3, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(4); vector<Vec3> positions(4);
positions[0] = Vec3(0, 1, 0); positions[0] = Vec3(0, 1, 0);
positions[1] = Vec3(0, 0, 0); positions[1] = Vec3(0, 0, 0);
......
platforms/reference/tests/TestReferenceVariableLangevinIntegrator.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/HarmonicBondForce.h" #include "openmm/HarmonicBondForce.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
...@@ -59,7 +59,7 @@ void testSingleBond() { ...@@ -59,7 +59,7 @@ void testSingleBond() {
HarmonicBondForce* forceField = new HarmonicBondForce(); HarmonicBondForce* forceField = new HarmonicBondForce();
forceField->addBond(0, 1, 1.5, 1); forceField->addBond(0, 1, 1.5, 1);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(2); vector<Vec3> positions(2);
positions[0] = Vec3(-1, 0, 0); positions[0] = Vec3(-1, 0, 0);
positions[1] = Vec3(1, 0, 0); positions[1] = Vec3(1, 0, 0);
...@@ -106,7 +106,7 @@ void testTemperature() { ...@@ -106,7 +106,7 @@ void testTemperature() {
forceField->addParticle((i%2 == 0 ? 1.0 : -1.0), 1.0, 5.0); forceField->addParticle((i%2 == 0 ? 1.0 : -1.0), 1.0, 5.0);
} }
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2)); positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
...@@ -145,7 +145,7 @@ void testConstraints() { ...@@ -145,7 +145,7 @@ void testConstraints() {
for (int i = 0; i < numParticles-1; ++i) for (int i = 0; i < numParticles-1; ++i)
system.addConstraint(i, i+1, 1.0); system.addConstraint(i, i+1, 1.0);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles); vector<Vec3> velocities(numParticles);
init_gen_rand(0); init_gen_rand(0);
...@@ -192,7 +192,7 @@ void testRandomSeed() { ...@@ -192,7 +192,7 @@ void testRandomSeed() {
// Try twice with the same random seed. // Try twice with the same random seed.
integrator.setRandomNumberSeed(5); integrator.setRandomNumberSeed(5);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
context.setPositions(positions); context.setPositions(positions);
context.setVelocities(velocities); context.setVelocities(velocities);
integrator.step(10); integrator.step(10);
......
platforms/reference/tests/TestReferenceVariableVerletIntegrator.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/HarmonicBondForce.h" #include "openmm/HarmonicBondForce.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
...@@ -59,7 +59,7 @@ void testSingleBond() { ...@@ -59,7 +59,7 @@ void testSingleBond() {
HarmonicBondForce* forceField = new HarmonicBondForce(); HarmonicBondForce* forceField = new HarmonicBondForce();
forceField->addBond(0, 1, 1.5, 1); forceField->addBond(0, 1, 1.5, 1);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(2); vector<Vec3> positions(2);
positions[0] = Vec3(-1, 0, 0); positions[0] = Vec3(-1, 0, 0);
positions[1] = Vec3(1, 0, 0); positions[1] = Vec3(1, 0, 0);
...@@ -101,7 +101,7 @@ void testConstraints() { ...@@ -101,7 +101,7 @@ void testConstraints() {
for (int i = 0; i < numParticles-1; ++i) for (int i = 0; i < numParticles-1; ++i)
system.addConstraint(i, i+1, 1.0); system.addConstraint(i, i+1, 1.0);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles); vector<Vec3> velocities(numParticles);
init_gen_rand(0); init_gen_rand(0);
...@@ -166,7 +166,7 @@ void testConstrainedClusters() { ...@@ -166,7 +166,7 @@ void testConstrainedClusters() {
system.addConstraint(3, 4, sqrt(2.0)); system.addConstraint(3, 4, sqrt(2.0));
system.addConstraint(5, 6, sqrt(2.0)); system.addConstraint(5, 6, sqrt(2.0));
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(1, 0, 0); positions[1] = Vec3(1, 0, 0);
......
platforms/reference/tests/TestReferenceVerletIntegrator.cpp
View file @ a4020466
...@@ -34,7 +34,7 @@ ...@@ -34,7 +34,7 @@
*/ */
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "openmm/OpenMMContext.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/HarmonicBondForce.h" #include "openmm/HarmonicBondForce.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
...@@ -59,7 +59,7 @@ void testSingleBond() { ...@@ -59,7 +59,7 @@ void testSingleBond() {
HarmonicBondForce* forceField = new HarmonicBondForce(); HarmonicBondForce* forceField = new HarmonicBondForce();
forceField->addBond(0, 1, 1.5, 1); forceField->addBond(0, 1, 1.5, 1);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(2); vector<Vec3> positions(2);
positions[0] = Vec3(-1, 0, 0); positions[0] = Vec3(-1, 0, 0);
positions[1] = Vec3(1, 0, 0); positions[1] = Vec3(1, 0, 0);
...@@ -100,7 +100,7 @@ void testConstraints() { ...@@ -100,7 +100,7 @@ void testConstraints() {
for (int i = 0; i < numParticles-1; ++i) for (int i = 0; i < numParticles-1; ++i)
system.addConstraint(i, i+1, 1.0); system.addConstraint(i, i+1, 1.0);
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles); vector<Vec3> velocities(numParticles);
init_gen_rand(0); init_gen_rand(0);
...@@ -157,7 +157,7 @@ void testConstrainedClusters() { ...@@ -157,7 +157,7 @@ void testConstrainedClusters() {
system.addConstraint(3, 4, sqrt(2.0)); system.addConstraint(3, 4, sqrt(2.0));
system.addConstraint(5, 6, sqrt(2.0)); system.addConstraint(5, 6, sqrt(2.0));
system.addForce(forceField); system.addForce(forceField);
OpenMMContext context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(1, 0, 0); positions[1] = Vec3(1, 0, 0);
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment