CanonicalTP.h

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//
// Created by Nikhil Chandra Admal on 8/14/24.
//
 
#ifndef OILAB_CANONICALTP_H
#define OILAB_CANONICALTP_H
#include "EvolutionAlgorithm.h"
#include <utility>
#include <map>
#include <fstream>
 
namespace oILAB {
// CanonicalTP is an evolution algorithm with a transition probability
template <typename StateType, typename SystemType>
class CanonicalTP
    : public EvolutionAlgorithm<StateType, SystemType,
                                CanonicalTP<StateType, SystemType>> {
private:
  int countTP;
  double currentEnergy, currentDensity;
  std::ofstream output;
  std::string lmpLocation;
  std::string potentialName;
 
public:
  double temperature;
  std::map<StateType, double> stateEnergyMap;
 
  CanonicalTP(const std::string &lmpLocation, const std::string &potentialName,
              const double &temperature, const std::string &filename = "");
  double probability(const std::pair<StateType, SystemType> &proposedState,
                     const std::pair<StateType, SystemType> &currentState);
 
    };
 
    } // namespace oILAB
 
#include "CanonicalTPImplementation.h"
#endif //OILAB_CANONICALTP_H