#ifndef OPENMM_OPENCLINTEGRATIONUTILITIES_H_ #define OPENMM_OPENCLINTEGRATIONUTILITIES_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) 2009-2019 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 "OpenCLArray.h" #include "openmm/System.h" #include "openmm/common/IntegrationUtilities.h" #include "openmm/common/windowsExportCommon.h" namespace OpenMM { class OpenCLContext; /** * This class implements features that are used by many different integrators, including * common workspace arrays, random number generation, and enforcing constraints. */ class OPENMM_EXPORT_COMMON OpenCLIntegrationUtilities : public IntegrationUtilities { public: OpenCLIntegrationUtilities(OpenCLContext& context, const System& system); /** * Get the array which contains position deltas. */ OpenCLArray& getPosDelta(); /** * Get the array which contains random values. Each element is a float4, whose components * are independent, normally distributed random numbers with mean 0 and variance 1. */ OpenCLArray& getRandom(); /** * Get the array which contains the current step size. */ OpenCLArray& getStepSize(); /** * Distribute forces from virtual sites to the atoms they are based on. */ void distributeForcesFromVirtualSites(); private: void applyConstraintsImpl(bool constrainVelocities, double tol); OpenCLArray ccmaConvergedHostBuffer; bool ccmaUseDirectBuffer; }; } // namespace OpenMM #endif /*OPENMM_OPENCLINTEGRATIONUTILITIES_H_*/