Umbrella.h

#pragma once 

#include "Method.h"
#include <fstream>

namespace SSAGES
{

    class Umbrella : public Method
    {
    private:
        std::vector<double> kspring_;

        std::vector<double> centers0_, centers1_;

        int time_;

        std::string filename_;

        int outfreq_;

        std::ofstream umbrella_;

        bool append_; 

        double GetCurrentCenter(int iteration, unsigned i)
        {
            // We are at the end.
            if(iteration >= time_) return centers1_[i];

            // Scale linearly.
            return (centers1_[i] - centers0_[i])/time_*iteration + centers0_[i]; 
        }


        void PrintUmbrella(const CVList& cvs, uint iteration);

    public:

        Umbrella(const MPI_Comm& world,
                 const MPI_Comm& comm,
                 const std::vector<double>& kspring,
                 const std::vector<double>& centers,
                 std::string name,
                 unsigned int frequency) : 
        Method(frequency, world, comm), kspring_(kspring), centers0_(centers),
        centers1_(centers), time_(0), filename_(name), outfreq_(1), append_(false)
        {
        }


        Umbrella(const MPI_Comm& world,
                 const MPI_Comm& comm,
                 const std::vector<double>& kspring,
                 const std::vector<double>& centers0,
                 const std::vector<double>& centers1,
                 int timesteps,
                 std::string name,
                 unsigned int frequency) : 
        Method(frequency, world, comm), kspring_(kspring), centers0_(centers0),
        centers1_(centers1), time_(timesteps), filename_(name), outfreq_(1)
        {
        }


        void PreSimulation(Snapshot* snapshot, const class CVManager& cvmanager) override;


        void PostIntegration(Snapshot* snapshot, const class CVManager& cvmanager) override;


        void PostSimulation(Snapshot* snapshot, const class CVManager& cvmanager) override;


        void SetOutputFrequency(int outfreq)
        {
            outfreq_ = outfreq;
        }


        void SetAppend(bool append)
        {
            append_ = append;
        }

        static Umbrella* Build(const Json::Value& json, 
                                   const MPI_Comm& world,
                                   const MPI_Comm& comm,
                                   const std::string& path);
    };
}