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BasicMetropolisSampling.h
1 /*
2  * BasicMetropolisSampling.h
3  *
4  * Created on: Jul 24, 2012
5  * Author: Yajia
6  */
7 
8 #ifndef BASICMETROPOLISSAMPLING_H_
9 #define BASICMETROPOLISSAMPLING_H_
10 #include "BFactor.h"
11 #include "RamachandranPlot.h"
12 #include "PProtein.h"
13 #include "math/Gaussian.h"
14 using namespace Math;
15 
17 public:
18  BasicMetropolisSampler(PProtein* p, PProtein* p_bfactor);
19  virtual ~BasicMetropolisSampler();
20  void sample(double time_duration, double std_perturb, bool record = true, string foldername = "");
21 private:
22  BFactor* bfactor;
23  RamachandranPlot rplot;
24  PProtein* protein;
25 
26  bool MetropolisStep( double p, double Q, double p_proposal, double Q_proposal);
27  double getP_Log( PProtein* chain);
28  double getscore( PProtein* protein);
29 };
30 
31 #endif /* BASICMETROPOLISSAMPLING_H_ */