#ifndef RPMD_KERNELS_H_ #define RPMD_KERNELS_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) 2011 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ #include "openmm/RPMDIntegrator.h" #include "openmm/Platform.h" #include "openmm/System.h" #include "openmm/Vec3.h" #include #include namespace OpenMM { /** * This kernel is invoked by RPMDIntegrator to take one time step, and to get and * set the state of system copies. */ class IntegrateRPMDStepKernel : public KernelImpl { public: static std::string Name() { return "IntegrateRPMDStep"; } IntegrateRPMDStepKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel. * * @param system the System this kernel will be applied to * @param integrator the RPMDIntegrator this kernel will be used for */ virtual void initialize(const System& system, const RPMDIntegrator& integrator) = 0; /** * Execute the kernel. * * @param context the context in which to execute this kernel * @param integrator the RPMDIntegrator this kernel is being used for * @param forcesAreValid if the context has been modified since the last time step, this will be * false to show that cached forces are invalid and must be recalculated */ virtual void execute(ContextImpl& context, const RPMDIntegrator& integrator, bool forcesAreValid) = 0; /** * Get the positions of all particles in one copy of the system. */ virtual void setPositions(int copy, const std::vector& positions) = 0; /** * Get the velocities of all particles in one copy of the system. */ virtual void setVelocities(int copy, const std::vector& velocities) = 0; /** * Copy positions and velocities for one copy into the context. */ virtual void copyToContext(int copy, ContextImpl& context) = 0; /** * Compute the kinetic energy. */ virtual double computeKineticEnergy(ContextImpl& context, const RPMDIntegrator& integrator) = 0; }; } // namespace OpenMM #endif /*RPMD_KERNELS_H_*/