jequation.h

/***************************************************************************
                          jequation.h  -  description
                             -------------------
    author               : Armando Navarro-Vazquez
    email                : armando.deus@gmail.com
 ***************************************************************************/

/***************************************************************************
 *                                                                         *
 *   This program is free software; you can redistribute it and/or modify  *
 *   it under the terms of the GNU General Public License as published by  *
 *   the Free Software Foundation; either version 2 of the License, or     *
 *   (at your option) any later version.                                   *
 *                                                                         *
 ***************************************************************************/

#if !defined JEQUATION_H
#define JEQUATION_H

#include <string>
#include <vector>
#include <sstream>

#include <magnes/molecule.h>
#include <magnes/couplingconstant.h>
#ifdef WIN32
#include <windows.h>
#define JEQUATION_EXPORT  __declspec(dllexport)
#ifdef JEQUATIONDLL
#define JEQUATION_API __declspec(dllexport)
#else
#define JEQUATION_API __declspec(dllimport)
#endif
#else
#define JEQUATION_API
#define JEQUATION_EXPORT
#endif


namespace magnes
{
  class JEquationPrivate;
  class JEQUATION_API JEquation
  {
  public:

    class JEQUATION_API Parameter
    {
    public:
      Parameter(const std::string& name, float value) {_name=name; _value=value; }
      void SetName(const std::string& name) { _name=name; }
      const std::string& Name() const { return _name; }
      void SetValue(float value) { _value=value; }
      float Value() const { return _value; }
    private:
      std::string _name;
      float _value;
    };

    class  JEQUATION_API ParameterSet
    {
    public:
      ParameterSet() {};
      ParameterSet(const std::string& name) { _name=name; }
      const std::vector<Parameter>& Set() const { return _set; }
      std::vector<Parameter>& Set() { return _set; }
      std::string Name() const { return _name; }
      void SetName(const std::string& name) { _name=name; }
      ParameterSet& operator << (Parameter f) { _set.push_back(f); return *this;}
      void Save(std::ostream& s) const;
    private:
      std::vector<Parameter> _set;
      std::string _name;
    };

    JEquation();
    virtual ~JEquation();

    virtual float GetJ(const Frame& frame, size_t i, size_t j) =0;
    void CoupledPairs(Molecule* molecule, std::vector<magnes::CouplingConstant>& pairs);
    virtual std::string Name() const =0;
    virtual std::pair < std::string , std::string > CoupledNuclei() const =0;
    virtual int NBonds() const =0;
    virtual std::string Description() const;
    std::string Group() const;
    void SetGroup(const std::string& group);
    virtual bool SelectFirstAtom(const Molecule* molecule, size_t i) =0;
    virtual bool SelectSecondAtom(const Molecule* molecule, size_t i) =0;

    void SetParameters(std::vector<Parameter>& newparams,int i);
    const ParameterSet& GetParameterSet(size_t i) const;
    ParameterSet& GetParameterSet(size_t i);
    const ParameterSet& GetCurrentParameterSet() const;
    ParameterSet& GetCurrentParameterSet();
    const std::vector<ParameterSet>& GetParameterSets() const;
    std::vector<ParameterSet>& GetParameterSets();
    size_t GetCurrentParameterSetIndex() const;
    void SetCurrentSet(size_t n);
    virtual void InitParameters() =0;
    void SaveParameters(std::ostream& s) const;
    void LoadParameters(std::istream& s);
  private:
    void ExtractParameters(std::istream& s, ParameterSet& p);
    std::string GetParametersOrEquationName(const std::string& line);
  protected:

    size_t m_s1;
    size_t m_s2;
  private:
    JEquationPrivate* m_private;


  };
};
extern "C"
{
  JEQUATION_EXPORT magnes::JEquation* GetEquation();

}

#endif