KineticState.h

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// 
//  This file is part of the FFEA simulation package
//  
//  Copyright (c) by the Theory and Development FFEA teams,
//  as they appear in the README.md file. 
// 
//  FFEA 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 3 of the License, or
//  (at your option) any later version.
// 
//  FFEA is distributed in the hope that it will be useful,
//  but WITHOUT ANY WARRANTY; without even the implied warranty of
//  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
//  GNU General Public License for more details.
// 
//  You should have received a copy of the GNU General Public License
//  along with FFEA.  If not, see <http://www.gnu.org/licenses/>.
// 
//  To help us fund FFEA development, we humbly ask that you cite 
//  the research papers on the package.
//

#ifndef KINETICSTATES_H_INCLUDED
#define KINETICSTATES_H_INCLUDED

#define FFEA_KINETIC_STATE_UNBOUND  0
#define FFEA_KINETIC_STATE_BOUND    1

#include "FFEA_return_codes.h"
#include "BindingSite.h"

#include <stdio.h>
#include <iostream>
#include <set>
using namespace std;

class KineticState {
    
    public:
        
        KineticState();

        ~KineticState();

        int init();
        int init(int conf_index, int from, int to);

        int get_conformation_index();
        int get_base_bsite_type();
        int get_target_bsite_type();
        bool is_bound();
        void set_sites(BindingSite *base, BindingSite *target);
        BindingSite * get_base_site();
        BindingSite * get_target_site();

    private:

        int conformation_index;

        int base;

        int target;

        bool bound;


        BindingSite *base_site, *target_site;
};
#endif