LoopTKSampler.h

/*
 * LoopTKSampler.h
 *
 *  Created on: Jul 31, 2012
 *      Author: Yajia
 */

#ifndef LOOPTKSAMPLER_H_
#define LOOPTKSAMPLER_H_
#include "PProtein.h"
#include "RamachandranPlot.h"
#include "BFactor.h"

class Protein_Score{
public:
    PProtein* protein;
    double score;
};

class CompareProtein_Score {
public:
    bool operator()(Protein_Score& t1, Protein_Score& t2);
};

class LoopTKSampler {
public:
    LoopTKSampler(PProtein* chain);
    virtual ~LoopTKSampler();

    void sample( const double time, const int s, const int e, const int num = -1);

    double evaluate_log( PProtein* chain);

    static PProtein* perturb( PProtein* chain, const double time, const int s, const int e);

    void enableBFactors( PProtein* protein = NULL);

    void disableBFactors();
private:
    BFactor* bfactor;
    RamachandranPlot rplot;
    PProtein* chain;

    bool use_BFactor;
};

#endif /* LOOPTKSAMPLER_H_ */