#ifndef OPENMM_OPENCLCONTEXT_H_
#define OPENMM_OPENCLCONTEXT_H_
/* -------------------------------------------------------------------------- *
* 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) 2009 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 . *
* -------------------------------------------------------------------------- */
#define __CL_ENABLE_EXCEPTIONS
#include
namespace OpenMM {
template
class OpenCLArray;
/**
* We can't use cl_float4, since different OpenCL implementations currently define it in
* incompatible ways. Hopefully that will be fixed in the future. In the mean time, we
* define our own type to represent float4 on the host.
*/
typedef struct {
cl_float x, y, z, w;
} mm_float4;
/**
* This class contains the information associated with a Context by the OpenCL Platform.
*/
class OpenCLContext {
public:
static const int ThreadBlockSize = 64;
static const int TileSize = 32;
OpenCLContext(int numParticles, int platformIndex, int deviceIndex);
~OpenCLContext();
/**
* Get the cl::Context associated with this object.
*/
cl::Context& getContext() {
return context;
}
/**
* Get the cl::CommandQueue associated with this object.
*/
cl::CommandQueue& getQueue() {
return queue;
}
/**
* Get the array which contains the position and charge of each atom.
*/
OpenCLArray& getPosq() {
return *posq;
}
/**
* Get the array which contains the velocity and massof each atom.
*/
OpenCLArray& getVelm() {
return *velm;
}
/**
* Get the array which contains the force on each atom.
*/
OpenCLArray& getForce() {
return *force;
}
/**
* Get the array which contains the buffers in which forces are computed.
*/
OpenCLArray& getForceBuffers() {
return *forceBuffers;
}
/**
* Get the array which contains the index of each atom.
*/
OpenCLArray& getAtomIndex() {
return *atomIndex;
}
/**
* Load OpenCL source code from a file in the kernels directory.
*/
std::string loadSourceFromFile(const std::string& filename) const;
/**
* Create an OpenCL Program from source code.
*/
cl::Program createProgram(const std::string source);
/**
* Set all elements of an array to 0.
*/
void clearBuffer(OpenCLArray& array);
/**
* Set all elements of an array to 0.
*/
void clearBuffer(OpenCLArray& array);
int numAtoms;
int paddedNumAtoms;
int numAtomBlocks;
int numTiles;
int numThreadBlocks;
int numForceBuffers;
bool forceBufferPerWarp;
private:
cl::Context context;
cl::Device device;
cl::CommandQueue queue;
cl::Program utilities;
cl::Kernel clearBufferKernel;
OpenCLArray* posq;
OpenCLArray* velm;
OpenCLArray* force;
OpenCLArray* forceBuffers;
OpenCLArray* atomIndex;
};
} // namespace OpenMM
#endif /*OPENMM_OPENCLCONTEXT_H_*/