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NaiveLoopClosingSampling.h
1 /*
2  * NaiveLoopClosingSampling.h
3  *
4  * Created on: Jul 31, 2012
5  * Author: Yajia
6  */
7 
8 #ifndef NAIVELOOPCLOSINGSAMPLING_H_
9 #define NAIVELOOPCLOSINGSAMPLING_H_
10 #include "PProtein.h"
11 #include "RamachandranPlot.h"
12 #include "BFactor.h"
13 
15 public:
16  PProtein* protein;
17  double score;
18 };
19 
20 
22 public:
23  bool operator()(Protein_Score& t1, Protein_Score& t2);
24 };
25 
27 public:
28  NaiveLoopClosingSampler(PProtein* protein, PProtein* protein_bfactor);
29  virtual ~NaiveLoopClosingSampler();
30  void sample( double time, int num_conformation, int s, int e);
31  double getscore( PProtein* protein);
32 
33  static PProtein* perturb( PProtein* protein, const double time, const int startRes, const int endRes);
34 private:
35  BFactor* bfactor;
36  RamachandranPlot rplot;
37  PProtein* protein;
38 };
39 
40 #endif /* NAIVELOOPCLOSINGSAMPLING_H_ */