hcchequation.h

/***************************************************************************
                          hcchequation.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.                                   *
 *                                                                         *
 ***************************************************************************/
#ifndef HCCHEQUATION_H
#define HCCHEQUATION_H

#include "jequation.h"

#ifdef WIN32
#include <windows.h>
#ifdef HCCHEQUATIONDLL
#define HCCHEQUATION_API __declspec(dllexport)
#else
#define HCCHEQUATION_API __declspec(dllimport)
#endif
#else
#define HCCHEQUATION_API
#endif

namespace magnes
{
class HCCHEQUATION_API HCCHEquation : public JEquation
{
public:
    HCCHEquation();
    ~HCCHEquation();
protected:
  virtual bool SelectFirstAtom(const magnes::Molecule* molecule, size_t i);
  virtual bool SelectSecondAtom(const magnes::Molecule* molecule, size_t i);
  virtual int NBonds() const;
  virtual std::pair < std::string , std::string > CoupledNuclei() const;
  float HugginsElectronegativity(const magnes::Atom& atom);
private:
  bool IsCSP3H(const magnes::Molecule* molecule, size_t i,size_t& c);

};
}
#endif