#ifndef OPENMM_BROOK_CALC_KINETIC_ENERGY_KERNEL_H_ #define OPENMM_BROOK_CALC_KINETIC_ENERGY_KERNEL_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: Mark Friedrichs, Mike Houston * * 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 "openmm/kernels.h" #include "BrookFloatStreamInternal.h" #include "OpenMMBrookInterface.h" #include "BrookVelocityCenterOfMassRemoval.h" namespace OpenMM { /** * Brook class for calculating kinetic energy */ class BrookCalcKineticEnergyKernel : public CalcKineticEnergyKernel { public: /** * BrookCalcKineticEnergyKernel constructor * * @param name name of the stream to create * @param platform platform * @param OpenMMBrookInterface OpenMM-Brook interface * @param System System reference */ BrookCalcKineticEnergyKernel( std::string name, const Platform& platform, OpenMMBrookInterface& openMMBrookInterface, System& system ); /** * BrookCalcKineticEnergyKernel destructor * */ ~BrookCalcKineticEnergyKernel(); /** * Initialize the kernel * * @param system System reference * */ void initialize( const System& system ); /** * Execute the kernel. * * @param context OpenMMContextImpl reference * */ double execute( OpenMMContextImpl& context ); private: int _numberOfParticles; // masses BrookOpenMMFloat* _masses; // interface OpenMMBrookInterface& _openMMBrookInterface; // System reference System& _system; BrookVelocityCenterOfMassRemoval* _brookVelocityCenterOfMassRemoval; }; } // namespace OpenMM #endif /* OPENMM_BROOK_CALC_KINETIC_ENERGY_KERNEL_H_ */