mcpele: mcpele/take_step_probabilities.h Source File

00001 #ifndef _MCPELE_TAKE_STEP_PROBABILITIES_H__
00002 #define _MCPELE_TAKE_STEP_PROBABILITIES_H__
00003 
00004 #include <vector>
00005 #include <random>
00006 
00007 #include "mc.h"
00008 
00009 namespace mcpele {
00010 
00020 class TakeStepProbabilities : public TakeStep {
00021 private:
00022     std::vector<std::shared_ptr<TakeStep> > m_steps;
00023     std::vector<double> m_weights;
00024     std::discrete_distribution<size_t> m_distribution;
00025     std::mt19937_64 m_generator;
00026     size_t m_current_index;
00027 public:
00028     virtual ~TakeStepProbabilities() {}
00029     TakeStepProbabilities(const size_t seed);
00030     void add_step(std::shared_ptr<TakeStep> step_input, const double weight_input=1);
00031     void displace(pele::Array<double>& coords, MC* mc);
00032     void report(pele::Array<double>& old_coords, const double old_energy,
00033             pele::Array<double>& new_coords, const double new_energy,
00034             const bool success, MC* mc);
00035     std::vector<double> get_weights() const { return m_weights; }
00036 };
00037 
00038 } // namespace mcpele
00039 
00040 #endif // #ifndef _MCPELE_TAKE_STEP_PROBABILITIES_H__