OpenCLParameterSet.cpp

/* -------------------------------------------------------------------------- *
 *                                   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 <http://www.gnu.org/licenses/>.      *
 * -------------------------------------------------------------------------- */

#include "OpenCLParameterSet.h"
#include "openmm/OpenMMException.h"
#include <cmath>
#include <sstream>

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 "<<name<<": "<<err.what()<<" ("<<err.err()<<")";
        throw OpenMMException(str.str());
    }
}

OpenCLParameterSet::~OpenCLParameterSet() {
    for (int i = 0; i < (int) buffers.size(); i++)
        delete &buffers[i].getMemory();
}

template <class T>
void OpenCLParameterSet::getParameterValues(vector<vector<T> >& 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<T> data(4*numObjects);
                context.getQueue().enqueueReadBuffer(reinterpret_cast<cl::Buffer&>(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<T> data(2*numObjects);
                context.getQueue().enqueueReadBuffer(reinterpret_cast<cl::Buffer&>(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<T> data(numObjects);
                context.getQueue().enqueueReadBuffer(reinterpret_cast<cl::Buffer&>(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 "<<name<<": "<<err.what()<<" ("<<err.err()<<")";
        throw OpenMMException(str.str());
    }
}

template <class T>
void OpenCLParameterSet::setParameterValues(const vector<vector<T> >& 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<T> 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<cl::Buffer&>(buffers[i].getMemory()), CL_TRUE, 0, numObjects*buffers[i].getSize(), &data[0]);
                base += 4;
            }
            else if (buffers[i].getSize() == 2*elementSize) {
                vector<T> 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<cl::Buffer&>(buffers[i].getMemory()), CL_TRUE, 0, numObjects*buffers[i].getSize(), &data[0]);
                base += 2;
            }
            else if (buffers[i].getSize() == elementSize) {
                vector<T> data(numObjects);
                for (int j = 0; j < numObjects; j++)
                    data[j] = values[j][base];
                context.getQueue().enqueueWriteBuffer(reinterpret_cast<cl::Buffer&>(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 "<<name<<": "<<err.what()<<" ("<<err.err()<<")";
        throw OpenMMException(str.str());
    }
}

string OpenCLParameterSet::getParameterSuffix(int index, const std::string& extraSuffix) const {
    const string suffixes[] = {".x", ".y", ".z", ".w"};
    int buffer = -1;
    for (int i = 0; buffer == -1 && i < (int) buffers.size(); i++) {
        if (index*elementSize < buffers[i].getSize())
            buffer = i;
        else
            index -= buffers[i].getSize()/elementSize;
    }
    if (buffer == -1)
        throw OpenMMException("Internal error: Illegal argument to OpenCLParameterSet::getParameterSuffix() ("+name+")");
    stringstream suffix;
    suffix << (buffer+1) << extraSuffix;
    if (buffers[buffer].getSize() != elementSize)
        suffix << suffixes[index];
    return suffix.str();
}

/**
 * Define template instantiations for float and double versions of getParameterValues() and setParameterValues().
 */
namespace OpenMM {
template OPENMM_EXPORT_OPENCL void OpenCLParameterSet::getParameterValues<float>(vector<vector<float> >& values) const;
template OPENMM_EXPORT_OPENCL void OpenCLParameterSet::setParameterValues<float>(const vector<vector<float> >& values);
template OPENMM_EXPORT_OPENCL void OpenCLParameterSet::getParameterValues<double>(vector<vector<double> >& values) const;
template OPENMM_EXPORT_OPENCL void OpenCLParameterSet::setParameterValues<double>(const vector<vector<double> >& values);
}