#ifndef OPENMM_REFERENCEPOINTFUNCTIONS_H_ #define OPENMM_REFERENCEPOINTFUNCTIONS_H_ /* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit. * * See https://openmm.org/development. * * * * Portions copyright (c) 2021 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/Vec3.h" #include "openmm/internal/windowsExport.h" #include "lepton/CustomFunction.h" namespace OpenMM { /** * This implements the pointdistance() function used in custom forces. */ class OPENMM_EXPORT ReferencePointDistanceFunction : public Lepton::CustomFunction { public: ReferencePointDistanceFunction(bool periodic, Vec3** boxVectorHandle); int getNumArguments() const; double evaluate(const double* arguments) const; double evaluateDerivative(const double* arguments, const int* derivOrder) const; Lepton::CustomFunction* clone() const; private: bool periodic; Vec3** boxVectorHandle; }; /** * This implements the pointangle() function used in custom forces. */ class OPENMM_EXPORT ReferencePointAngleFunction : public Lepton::CustomFunction { public: ReferencePointAngleFunction(bool periodic, Vec3** boxVectorHandle); int getNumArguments() const; double evaluate(const double* arguments) const; double evaluateDerivative(const double* arguments, const int* derivOrder) const; Lepton::CustomFunction* clone() const; private: bool periodic; Vec3** boxVectorHandle; }; /** * This implements the pointdihedral() function used in custom forces. */ class OPENMM_EXPORT ReferencePointDihedralFunction : public Lepton::CustomFunction { public: ReferencePointDihedralFunction(bool periodic, Vec3** boxVectorHandle); int getNumArguments() const; double evaluate(const double* arguments) const; double evaluateDerivative(const double* arguments, const int* derivOrder) const; Lepton::CustomFunction* clone() const; private: bool periodic; Vec3** boxVectorHandle; }; } // namespace OpenMM #endif /*OPENMM_REFERENCEPOINTFUNCTIONS_H_*/