/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see . *
* -------------------------------------------------------------------------- */
#include "OpenCLContext.h"
#include "OpenCLPlatform.h"
#include "OpenCLKernelFactory.h"
#include "OpenCLKernels.h"
#include "openmm/PluginInitializer.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/Context.h"
#include "openmm/System.h"
#include
using namespace OpenMM;
using std::map;
using std::string;
using std::stringstream;
extern "C" void initOpenMMPlugin() {
Platform::registerPlatform(new OpenCLPlatform());
}
OpenCLPlatform::OpenCLPlatform() {
OpenCLKernelFactory* factory = new OpenCLKernelFactory();
registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory);
registerKernelFactory(UpdateStateDataKernel::Name(), factory);
registerKernelFactory(CalcHarmonicBondForceKernel::Name(), factory);
registerKernelFactory(CalcHarmonicAngleForceKernel::Name(), factory);
registerKernelFactory(CalcPeriodicTorsionForceKernel::Name(), factory);
registerKernelFactory(CalcRBTorsionForceKernel::Name(), factory);
registerKernelFactory(CalcNonbondedForceKernel::Name(), factory);
registerKernelFactory(CalcCustomNonbondedForceKernel::Name(), factory);
registerKernelFactory(CalcGBSAOBCForceKernel::Name(), factory);
registerKernelFactory(IntegrateVerletStepKernel::Name(), factory);
registerKernelFactory(IntegrateLangevinStepKernel::Name(), factory);
registerKernelFactory(IntegrateBrownianStepKernel::Name(), factory);
registerKernelFactory(IntegrateVariableVerletStepKernel::Name(), factory);
registerKernelFactory(IntegrateVariableLangevinStepKernel::Name(), factory);
registerKernelFactory(ApplyAndersenThermostatKernel::Name(), factory);
registerKernelFactory(CalcKineticEnergyKernel::Name(), factory);
registerKernelFactory(RemoveCMMotionKernel::Name(), factory);
platformProperties.push_back(OpenCLDeviceIndex());
setPropertyDefaultValue(OpenCLDeviceIndex(), "");
}
bool OpenCLPlatform::supportsDoublePrecision() const {
return false;
}
const string& OpenCLPlatform::getPropertyValue(const Context& context, const string& property) const {
const ContextImpl& impl = getContextImpl(context);
const PlatformData* data = reinterpret_cast(impl.getPlatformData());
map::const_iterator value = data->propertyValues.find(property);
if (value != data->propertyValues.end())
return value->second;
return Platform::getPropertyValue(context, property);
}
void OpenCLPlatform::setPropertyValue(Context& context, const string& property, const string& value) const {
}
void OpenCLPlatform::contextCreated(ContextImpl& context) const {
unsigned int deviceIndex = -1;
const string& devicePropValue = getPropertyDefaultValue(OpenCLDeviceIndex());
if (devicePropValue.length() > 0)
stringstream(devicePropValue) >> deviceIndex;
int numParticles = context.getSystem().getNumParticles();
context.setPlatformData(new PlatformData(numParticles, deviceIndex));
}
void OpenCLPlatform::contextDestroyed(ContextImpl& context) const {
PlatformData* data = reinterpret_cast(context.getPlatformData());
delete data;
}
OpenCLPlatform::PlatformData::PlatformData(int numParticles, int deviceIndex) : removeCM(false), stepCount(0), computeForceCount(0), time(0.0) {
context = new OpenCLContext(numParticles, deviceIndex);
stringstream device;
device << context->getDeviceIndex();
propertyValues[OpenCLPlatform::OpenCLDeviceIndex()] = device.str();
}