8 #ifndef GIBBSSAMPLING_H_
9 #define GIBBSSAMPLING_H_
13 #include "RamachandranPlot.h"
15 #include "SideChainRotater.h"
34 void sample(
const double time,
const int s,
const int e);
41 void useBFactor(
const bool, PProtein* p_bfactor = NULL);
75 bool MHStep(
double P,
double Q,
double P_proposal,
double Q_proposal);
82 double getP_log( PProtein* chain);
91 double getQ_log( PProtein* chain,
const int num_solutions,
int& status);
99 double getMetricTensor_log(PProtein* protein,
int& status);
109 vector<PProtein*> subchains;
114 static const int MAX_IK_SAMPLE = 100;
119 static const int MAX_METROPOLIS_REJECT = 10;
124 static const int MAX_COLLISION_DETECT = 1;
140 const double EPSILON = 0.0000001;