TabulatedFunction.h

#ifndef OPENMM_TABULATEDFUNCTION_H_
#define OPENMM_TABULATEDFUNCTION_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 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 "internal/windowsExport.h"
#include <vector>

namespace OpenMM {

class OPENMM_EXPORT TabulatedFunction {
public:
    virtual ~TabulatedFunction() {
    }
    virtual TabulatedFunction* Copy() const = 0;
};

class OPENMM_EXPORT Continuous1DFunction : public TabulatedFunction {
public:
    Continuous1DFunction(const std::vector<double>& values, double min, double max);
    void getFunctionParameters(std::vector<double>& values, double& min, double& max) const;
    void setFunctionParameters(const std::vector<double>& values, double min, double max);
    Continuous1DFunction* Copy() const;
private:
    std::vector<double> values;
    double min, max;
};

class OPENMM_EXPORT Continuous2DFunction : public TabulatedFunction {
public:
    Continuous2DFunction(int xsize, int ysize, const std::vector<double>& values, double xmin, double xmax, double ymin, double ymax);
    void getFunctionParameters(int& xsize, int& ysize, std::vector<double>& values, double& xmin, double& xmax, double& ymin, double& ymax) const;
    void setFunctionParameters(int xsize, int ysize, const std::vector<double>& values, double xmin, double xmax, double ymin, double ymax);
    Continuous2DFunction* Copy() const;
private:
    std::vector<double> values;
    int xsize, ysize;
    double xmin, xmax, ymin, ymax;
};

class OPENMM_EXPORT Continuous3DFunction : public TabulatedFunction {
public:
    Continuous3DFunction(int xsize, int ysize, int zsize, const std::vector<double>& values, double xmin, double xmax, double ymin, double ymax, double zmin, double zmax);
    void getFunctionParameters(int& xsize, int& ysize, int& zsize, std::vector<double>& values, double& xmin, double& xmax, double& ymin, double& ymax, double& zmin, double& zmax) const;
    void setFunctionParameters(int xsize, int ysize, int zsize, const std::vector<double>& values, double xmin, double xmax, double ymin, double ymax, double zmin, double zmax);
    Continuous3DFunction* Copy() const;
private:
    std::vector<double> values;
    int xsize, ysize, zsize;
    double xmin, xmax, ymin, ymax, zmin, zmax;
};

class OPENMM_EXPORT Discrete1DFunction : public TabulatedFunction {
public:
    Discrete1DFunction(const std::vector<double>& values);
    void getFunctionParameters(std::vector<double>& values) const;
    void setFunctionParameters(const std::vector<double>& values);
    Discrete1DFunction* Copy() const;
private:
    std::vector<double> values;
};

class OPENMM_EXPORT Discrete2DFunction : public TabulatedFunction {
public:
    Discrete2DFunction(int xsize, int ysize, const std::vector<double>& values);
    void getFunctionParameters(int& xsize, int& ysize, std::vector<double>& values) const;
    void setFunctionParameters(int xsize, int ysize, const std::vector<double>& values);
    Discrete2DFunction* Copy() const;
private:
    int xsize, ysize;
    std::vector<double> values;
};

class OPENMM_EXPORT Discrete3DFunction : public TabulatedFunction {
public:
    Discrete3DFunction(int xsize, int ysize, int zsize, const std::vector<double>& values);
    void getFunctionParameters(int& xsize, int& ysize, int& zsize, std::vector<double>& values) const;
    void setFunctionParameters(int xsize, int ysize, int zsize, const std::vector<double>& values);
    Discrete3DFunction* Copy() const;
private:
    int xsize, ysize, zsize;
    std::vector<double> values;
};

} // namespace OpenMM

#endif /*OPENMM_TABULATEDFUNCTION_H_*/