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();
        
        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() {}
    };
}