#ifndef OPENMM_REFERENCETABULATEDFUNCTION_H_ #define OPENMM_REFERENCETABULATEDFUNCTION_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) 2014-2016 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/TabulatedFunction.h" #include "openmm/internal/windowsExport.h" #include "lepton/CustomFunction.h" #include namespace OpenMM { /** * Given a TabulatedFunction, wrap it in an appropriate subclass of Lepton::CustomFunction. */ extern "C" OPENMM_EXPORT Lepton::CustomFunction* createReferenceTabulatedFunction(const TabulatedFunction& function); /** * This class adapts a Continuous1DFunction into a Lepton::CustomFunction. */ class OPENMM_EXPORT ReferenceContinuous1DFunction : public Lepton::CustomFunction { public: ReferenceContinuous1DFunction(const Continuous1DFunction& function); int getNumArguments() const; double evaluate(const double* arguments) const; double evaluateDerivative(const double* arguments, const int* derivOrder) const; CustomFunction* clone() const; private: ReferenceContinuous1DFunction(const ReferenceContinuous1DFunction& other); const Continuous1DFunction& function; double min, max; std::vector x, values, derivs; }; /** * This class adapts a Continuous2DFunction into a Lepton::CustomFunction. */ class OPENMM_EXPORT ReferenceContinuous2DFunction : public Lepton::CustomFunction { public: ReferenceContinuous2DFunction(const Continuous2DFunction& function); int getNumArguments() const; double evaluate(const double* arguments) const; double evaluateDerivative(const double* arguments, const int* derivOrder) const; CustomFunction* clone() const; private: ReferenceContinuous2DFunction(const ReferenceContinuous2DFunction& other); const Continuous2DFunction& function; int xsize, ysize; double xmin, xmax, ymin, ymax; std::vector x, y, values; std::vector > c; }; /** * This class adapts a Continuous3DFunction into a Lepton::CustomFunction. */ class OPENMM_EXPORT ReferenceContinuous3DFunction : public Lepton::CustomFunction { public: ReferenceContinuous3DFunction(const Continuous3DFunction& function); int getNumArguments() const; double evaluate(const double* arguments) const; double evaluateDerivative(const double* arguments, const int* derivOrder) const; CustomFunction* clone() const; private: ReferenceContinuous3DFunction(const ReferenceContinuous3DFunction& other); const Continuous3DFunction& function; int xsize, ysize, zsize; double xmin, xmax, ymin, ymax, zmin, zmax; std::vector x, y, z, values; std::vector > c; }; /** * This class adapts a Discrete1DFunction into a Lepton::CustomFunction. */ class OPENMM_EXPORT ReferenceDiscrete1DFunction : public Lepton::CustomFunction { public: ReferenceDiscrete1DFunction(const Discrete1DFunction& function); int getNumArguments() const; double evaluate(const double* arguments) const; double evaluateDerivative(const double* arguments, const int* derivOrder) const; CustomFunction* clone() const; private: const Discrete1DFunction& function; std::vector values; }; /** * This class adapts a Discrete2DFunction into a Lepton::CustomFunction. */ class OPENMM_EXPORT ReferenceDiscrete2DFunction : public Lepton::CustomFunction { public: ReferenceDiscrete2DFunction(const Discrete2DFunction& function); int getNumArguments() const; double evaluate(const double* arguments) const; double evaluateDerivative(const double* arguments, const int* derivOrder) const; CustomFunction* clone() const; private: const Discrete2DFunction& function; int xsize, ysize; std::vector values; }; /** * This class adapts a Discrete3DFunction into a Lepton::CustomFunction. */ class OPENMM_EXPORT ReferenceDiscrete3DFunction : public Lepton::CustomFunction { public: ReferenceDiscrete3DFunction(const Discrete3DFunction& function); int getNumArguments() const; double evaluate(const double* arguments) const; double evaluateDerivative(const double* arguments, const int* derivOrder) const; CustomFunction* clone() const; private: const Discrete3DFunction& function; int xsize, ysize, zsize; std::vector values; }; } // namespace OpenMM #endif /*OPENMM_REFERENCETABULATEDFUNCTION_H_*/