#ifndef OPENMM_MONTECARLOANISOTROPICBAROSTATIMPL_H_ #define OPENMM_MONTECARLOANISOTROPICBAROSTATIMPL_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) 2010-2019 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 "ForceImpl.h" #include "openmm/MonteCarloAnisotropicBarostat.h" #include "openmm/Kernel.h" #include namespace OpenMM { /** * This is the internal implementation of MonteCarloAnisotropicBarostat. */ class MonteCarloAnisotropicBarostatImpl : public ForceImpl { public: MonteCarloAnisotropicBarostatImpl(const MonteCarloAnisotropicBarostat& owner); void initialize(ContextImpl& context); const MonteCarloAnisotropicBarostat& getOwner() const { return owner; } void updateContextState(ContextImpl& context); double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) { // This force doesn't apply forces to particles. return 0.0; } std::map getDefaultParameters(); std::vector getKernelNames(); private: const MonteCarloAnisotropicBarostat& owner; int step, numAttempted[3], numAccepted[3]; double volumeScale[3]; Kernel kernel; }; } // namespace OpenMM #endif /*OPENMM_MONTECARLOANISOTROPICBAROSTATIMPL_H_*/