/* -------------------------------------------------------------------------- *
* 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) 2009-2012 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 "OpenCLParameterSet.h"
#include "openmm/OpenMMException.h"
#include
#include
using namespace OpenMM;
using namespace std;
OpenCLParameterSet::OpenCLParameterSet(OpenCLContext& context, int numParameters, int numObjects, const string& name, bool bufferPerParameter, bool useDoublePrecision) :
context(context), numParameters(numParameters), numObjects(numObjects), name(name) {
int params = numParameters;
int bufferCount = 0;
elementSize = (useDoublePrecision ? sizeof(double) : sizeof(float));
string elementType = (useDoublePrecision ? "double" : "float");
try {
if (!bufferPerParameter) {
while (params > 2) {
cl::Buffer* buf = new cl::Buffer(context.getContext(), CL_MEM_READ_WRITE, numObjects*elementSize*4);
std::stringstream name;
name << "param" << (++bufferCount);
buffers.push_back(OpenCLNonbondedUtilities::ParameterInfo(name.str(), elementType, 4, elementSize*4, *buf));
params -= 4;
}
if (params > 1) {
cl::Buffer* buf = new cl::Buffer(context.getContext(), CL_MEM_READ_WRITE, numObjects*elementSize*2);
std::stringstream name;
name << "param" << (++bufferCount);
buffers.push_back(OpenCLNonbondedUtilities::ParameterInfo(name.str(), elementType, 2, elementSize*2, *buf));
params -= 2;
}
}
while (params > 0) {
cl::Buffer* buf = new cl::Buffer(context.getContext(), CL_MEM_READ_WRITE, numObjects*elementSize);
std::stringstream name;
name << "param" << (++bufferCount);
buffers.push_back(OpenCLNonbondedUtilities::ParameterInfo(name.str(), elementType, 1, elementSize, *buf));
params--;
}
}
catch (cl::Error err) {
stringstream str;
str<<"Error creating parameter set "<
void OpenCLParameterSet::getParameterValues(vector >& values) const {
if (sizeof(T) != elementSize)
throw OpenMMException("Called getParameterValues() with vector of wrong type");
values.resize(numObjects);
for (int i = 0; i < numObjects; i++)
values[i].resize(numParameters);
try {
int base = 0;
for (int i = 0; i < (int) buffers.size(); i++) {
if (buffers[i].getSize() == 4*elementSize) {
vector data(4*numObjects);
context.getQueue().enqueueReadBuffer(reinterpret_cast(buffers[i].getMemory()), CL_TRUE, 0, numObjects*buffers[i].getSize(), &data[0]);
for (int j = 0; j < numObjects; j++) {
values[j][base] = data[4*j];
if (base+1 < numParameters)
values[j][base+1] = data[4*j+1];
if (base+2 < numParameters)
values[j][base+2] = data[4*j+2];
if (base+3 < numParameters)
values[j][base+3] = data[4*j+3];
}
base += 4;
}
else if (buffers[i].getSize() == 2*elementSize) {
vector data(2*numObjects);
context.getQueue().enqueueReadBuffer(reinterpret_cast(buffers[i].getMemory()), CL_TRUE, 0, numObjects*buffers[i].getSize(), &data[0]);
for (int j = 0; j < numObjects; j++) {
values[j][base] = data[2*j];
if (base+1 < numParameters)
values[j][base+1] = data[2*j+1];
}
base += 2;
}
else if (buffers[i].getSize() == elementSize) {
vector data(numObjects);
context.getQueue().enqueueReadBuffer(reinterpret_cast(buffers[i].getMemory()), CL_TRUE, 0, numObjects*buffers[i].getSize(), &data[0]);
for (int j = 0; j < numObjects; j++)
values[j][base] = data[j];
base++;
}
else
throw OpenMMException("Internal error: Unknown buffer type in OpenCLParameterSet");
}
}
catch (cl::Error err) {
stringstream str;
str<<"Error downloading parameter set "<
void OpenCLParameterSet::setParameterValues(const vector >& values) {
if (sizeof(T) != elementSize)
throw OpenMMException("Called setParameterValues() with vector of wrong type");
try {
int base = 0;
for (int i = 0; i < (int) buffers.size(); i++) {
if (buffers[i].getSize() == 4*elementSize) {
vector data(4*numObjects);
for (int j = 0; j < numObjects; j++) {
data[4*j] = values[j][base];
if (base+1 < numParameters)
data[4*j+1] = values[j][base+1];
if (base+2 < numParameters)
data[4*j+2] = values[j][base+2];
if (base+3 < numParameters)
data[4*j+3] = values[j][base+3];
}
context.getQueue().enqueueWriteBuffer(reinterpret_cast(buffers[i].getMemory()), CL_TRUE, 0, numObjects*buffers[i].getSize(), &data[0]);
base += 4;
}
else if (buffers[i].getSize() == 2*elementSize) {
vector data(2*numObjects);
for (int j = 0; j < numObjects; j++) {
data[2*j] = values[j][base];
if (base+1 < numParameters)
data[2*j+1] = values[j][base+1];
}
context.getQueue().enqueueWriteBuffer(reinterpret_cast(buffers[i].getMemory()), CL_TRUE, 0, numObjects*buffers[i].getSize(), &data[0]);
base += 2;
}
else if (buffers[i].getSize() == elementSize) {
vector data(numObjects);
for (int j = 0; j < numObjects; j++)
data[j] = values[j][base];
context.getQueue().enqueueWriteBuffer(reinterpret_cast(buffers[i].getMemory()), CL_TRUE, 0, numObjects*buffers[i].getSize(), &data[0]);
base++;
}
else
throw OpenMMException("Internal error: Unknown buffer type in OpenCLParameterSet");
}
}
catch (cl::Error err) {
stringstream str;
str<<"Error uploading parameter set "<(vector >& values) const;
template OPENMM_EXPORT_OPENCL void OpenCLParameterSet::setParameterValues(const vector >& values);
template OPENMM_EXPORT_OPENCL void OpenCLParameterSet::getParameterValues(vector >& values) const;
template OPENMM_EXPORT_OPENCL void OpenCLParameterSet::setParameterValues(const vector >& values);
}