#ifndef OPENMM_REFERENCECONSTANTPOTENTIAL14_H_ #define OPENMM_REFERENCECONSTANTPOTENTIAL14_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) 2006-2025 Stanford University and the Authors. * * Authors: Pande Group, Evan Pretti * * 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 "ReferenceBondIxn.h" #include "openmm/internal/windowsExport.h" namespace OpenMM { class OPENMM_EXPORT ReferenceConstantPotential14 : public ReferenceBondIxn { public: ReferenceConstantPotential14(); ~ReferenceConstantPotential14(); /** * Sets the force to use periodic boundary conditions with the specified * vectors. */ void setPeriodic(OpenMM::Vec3* vectors); /** * Calculates 1-4 nonbonded interactions (i.e., exceptions with a non-zero * charge product that should behave effectively as bonded interactions. * parameters should contain a single item (the charge product). */ void calculateBondIxn(std::vector& atomIndices, std::vector& atomCoordinates, std::vector& parameters, std::vector& forces, double* totalEnergy, double* energyParamDerivs); private: bool periodic; OpenMM::Vec3 periodicBoxVectors[3]; }; } // namespace OpenMM #endif // OPENMM_REFERENCECONSTANTPOTENTIAL14_H_