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_;
 
        size_t time_;
 
        std::string filename_;
 
        int outfreq_;
 
        std::ofstream umbrella_;
 
        bool append_; 
 
 
        double GetCurrentCenter(size_t iteration, size_t 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, size_t 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,
                 size_t 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);
    };
}