#ifndef OPENMM_OPENCLPARAMETERSET_H_ #define OPENMM_OPENCLPARAMETERSET_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) 2009-2012 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 "OpenCLContext.h" #include "OpenCLNonbondedUtilities.h" namespace OpenMM { class OpenCLNonbondedUtilities; /** * This class represents a set of floating point parameter values for a set of objects (particles, bonds, etc.). * It automatically creates an appropriate set of cl::Buffers to hold the parameter values, based * on the number of parameters required. */ class OPENMM_EXPORT_OPENCL OpenCLParameterSet { public: /** * Create an OpenCLParameterSet. * * @param context the context for which to create the parameter set * @param numParameters the number of parameters for each object * @param numObjects the number of objects to store parameter values for * @param name the name of the parameter set * @param bufferPerParameter if true, a separate cl::Buffer is created for each parameter. If false, * multiple parameters may be combined into a single buffer. * @param useDoublePrecision whether values should be stored as single or double precision */ OpenCLParameterSet(OpenCLContext& context, int numParameters, int numObjects, const std::string& name, bool bufferPerParameter=false, bool useDoublePrecision=false); ~OpenCLParameterSet(); /** * Get the number of parameters. */ int getNumParameters() const { return numParameters; } /** * Get the number of objects. */ int getNumObjects() const { return numObjects; } /** * Get the values of all parameters. * * @param values on exit, values[i][j] contains the value of parameter j for object i */ template void getParameterValues(std::vector >& values) const; /** * Set the values of all parameters. * * @param values values[i][j] contains the value of parameter j for object i */ template void setParameterValues(const std::vector >& values); /** * Get a set of OpenCLNonbondedUtilities::ParameterInfo objects which describe the Buffers * containing the data. */ std::vector& getBuffers() { return buffers; } /** * Get a set of OpenCLNonbondedUtilities::ParameterInfo objects which describe the Buffers * containing the data. */ const std::vector& getBuffers() const { return buffers; } /** * Get a suffix to add to variable names when accessing a certain parameter. * * @param index the index of the parameter * @param extraSuffix an extra suffix to add to the variable name * @return the suffix to append */ std::string getParameterSuffix(int index, const std::string& extraSuffix = "") const; private: OpenCLContext& context; int numParameters, numObjects, elementSize; std::string name; std::vector buffers; }; } // namespace OpenMM #endif /*OPENMM_OPENCLPARAMETERSET_H_*/