#ifndef DRUDE_KERNELS_H_ #define DRUDE_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) 2013 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/DrudeForce.h" #include "openmm/DrudeLangevinIntegrator.h" #include "openmm/DrudeSCFIntegrator.h" #include "openmm/Platform.h" #include "openmm/System.h" #include "openmm/Vec3.h" #include #include namespace OpenMM { /** * This kernel is invoked by DrudeForce to calculate the forces acting on the system and the energy of the system. */ class CalcDrudeForceKernel : public KernelImpl { public: static std::string Name() { return "CalcDrudeForce"; } CalcDrudeForceKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel. * * @param system the System this kernel will be applied to * @param force the DrudeForce this kernel will be used for */ virtual void initialize(const System& system, const DrudeForce& force) = 0; /** * Execute the kernel to calculate the forces and/or energy. * * @param context the context in which to execute this kernel * @param includeForces true if forces should be calculated * @param includeEnergy true if the energy should be calculated * @return the potential energy due to the force */ virtual double execute(ContextImpl& context, bool includeForces, bool includeEnergy) = 0; /** * Copy changed parameters over to a context. * * @param context the context to copy parameters to * @param force the DrudeForce to copy the parameters from */ virtual void copyParametersToContext(ContextImpl& context, const DrudeForce& force) = 0; }; /** * This kernel is invoked by DrudeLangevinIntegrator to take one time step. */ class IntegrateDrudeLangevinStepKernel : public KernelImpl { public: static std::string Name() { return "IntegrateDrudeLangevinStep"; } IntegrateDrudeLangevinStepKernel(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 DrudeLangevinIntegrator this kernel will be used for * @param force the DrudeForce to get particle parameters from */ virtual void initialize(const System& system, const DrudeLangevinIntegrator& integrator, const DrudeForce& force) = 0; /** * Execute the kernel. * * @param context the context in which to execute this kernel * @param integrator the DrudeLangevinIntegrator this kernel is being used for */ virtual void execute(ContextImpl& context, const DrudeLangevinIntegrator& integrator) = 0; /** * Compute the kinetic energy. */ virtual double computeKineticEnergy(ContextImpl& context, const DrudeLangevinIntegrator& integrator) = 0; }; /** * This kernel is invoked by DrudeSCFIntegrator to take one time step. */ class IntegrateDrudeSCFStepKernel : public KernelImpl { public: static std::string Name() { return "IntegrateDrudeSCFStep"; } IntegrateDrudeSCFStepKernel(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 DrudeSCFIntegrator this kernel will be used for * @param force the DrudeForce to get particle parameters from */ virtual void initialize(const System& system, const DrudeSCFIntegrator& integrator, const DrudeForce& force) = 0; /** * Execute the kernel. * * @param context the context in which to execute this kernel * @param integrator the DrudeSCFIntegrator this kernel is being used for */ virtual void execute(ContextImpl& context, const DrudeSCFIntegrator& integrator) = 0; /** * Compute the kinetic energy. */ virtual double computeKineticEnergy(ContextImpl& context, const DrudeSCFIntegrator& integrator) = 0; }; } // namespace OpenMM #endif /*DRUDE_KERNELS_H_*/