/* -------------------------------------------------------------------------- * * 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 . * * -------------------------------------------------------------------------- */ #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) : context(context), numParameters(numParameters), numObjects(numObjects), name(name) { int params = numParameters; int bufferCount = 0; try { while (params > 2) { cl::Buffer* buf = new cl::Buffer(context.getContext(), CL_MEM_READ_WRITE, numObjects*sizeof(mm_float4)); std::stringstream name; name << "param" << (++bufferCount); buffers.push_back(OpenCLNonbondedUtilities::ParameterInfo(name.str(), "float", 4, sizeof(mm_float4), *buf)); params -= 4; } if (params > 1) { cl::Buffer* buf = new cl::Buffer(context.getContext(), CL_MEM_READ_WRITE, numObjects*sizeof(mm_float2)); std::stringstream name; name << "param" << (++bufferCount); buffers.push_back(OpenCLNonbondedUtilities::ParameterInfo(name.str(), "float", 2, sizeof(mm_float2), *buf)); params -= 2; } if (params > 0) { cl::Buffer* buf = new cl::Buffer(context.getContext(), CL_MEM_READ_WRITE, numObjects*sizeof(cl_float)); std::stringstream name; name << "param" << (++bufferCount); buffers.push_back(OpenCLNonbondedUtilities::ParameterInfo(name.str(), "float", 1, sizeof(cl_float), *buf)); } } catch (cl::Error err) { stringstream str; str<<"Error creating parameter set "< >& values) const { 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].getType() == "float4") { 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].x; if (base+1 < numParameters) values[j][base+1] = data[j].y; if (base+2 < numParameters) values[j][base+2] = data[j].z; if (base+3 < numParameters) values[j][base+3] = data[j].w; } base += 4; } else if (buffers[i].getType() == "float2") { 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].x; if (base+1 < numParameters) values[j][base+1] = data[j].y; } base += 2; } else if (buffers[i].getType() == "float") { 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]; } else throw OpenMMException("Internal error: Unknown buffer type in OpenCLParameterSet"); } } catch (cl::Error err) { stringstream str; str<<"Error downloading parameter set "< >& values) { try { int base = 0; for (int i = 0; i < (int) buffers.size(); i++) { if (buffers[i].getType() == "float4") { vector data(numObjects); for (int j = 0; j < numObjects; j++) { data[j].x = values[j][base]; if (base+1 < numParameters) data[j].y = values[j][base+1]; if (base+2 < numParameters) data[j].z = values[j][base+2]; if (base+3 < numParameters) data[j].w = 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].getType() == "float2") { vector data(numObjects); for (int j = 0; j < numObjects; j++) { data[j].x = values[j][base]; if (base+1 < numParameters) data[j].y = 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].getType() == "float") { 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]); } else throw OpenMMException("Internal error: Unknown buffer type in OpenCLParameterSet"); } } catch (cl::Error err) { stringstream str; str<<"Error uploading parameter set "<