FiniteTempString.h

 
#pragma once
 
#include "StringMethod.h"
#include <fstream>
 
namespace SSAGES
{
 
    class FiniteTempString : public StringMethod
    {
    private:    
 
        double kappa_;
 
        unsigned int blockiterations_;
 
        double tau_;
 
        unsigned int min_num_umbrella_steps_;
 
        int run_umbrella_;
 
        unsigned int umbrella_iter_;
 
        std::vector<double> prev_CVs_;
 
 
        bool InCell(const CVList& cvs) const;
 
        void StringUpdate() override;
 
        bool reset_for_umbrella;
 
    public:
 
        FiniteTempString(const MPI_Comm& world,
                         const MPI_Comm& comm,
                         const std::vector<double>& centers,
                         unsigned int maxiterations,
                         unsigned int blockiterations,
                         double tau,
                         const std::vector<double> cvspring,
                         double kappa,
                         unsigned int springiter,
                         unsigned int frequency) : 
        StringMethod(world, comm, centers, maxiterations, cvspring, frequency),
        kappa_(kappa), blockiterations_(blockiterations), tau_(tau), 
        min_num_umbrella_steps_(springiter), run_umbrella_(true),
        umbrella_iter_(1), reset_for_umbrella(false)
        {
            prev_positions_.resize(1);
 
            prev_velocities_.resize(1);
 
            prev_IDs_.resize(1);
 
        }
 
        void PostIntegration(Snapshot* snapshot, const class CVManager& cvmanager) override;
 
        ~FiniteTempString() {}
    };
}