Meta.h

 
#pragma once
 
#include "Method.h"
#include "Grids/Grid.h"
#include <fstream>
#include <vector>
 
namespace SSAGES
{
 
    struct Hill 
    {
        std::vector<double> center;
 
        std::vector<double> width;
 
        double height;
        
 
        Hill(const std::vector<double>& center, 
             const std::vector<double>& sigma, 
             double height) :
         center(center), width(sigma), height(height)
        {}
    };
 
 
    class Meta : public Method
    {
    private:    
        std::vector<Hill> hills_;
 
        double height_;
 
        std::vector<double> widths_;
 
        std::vector<double> derivatives_, tder_, dx_;
 
        unsigned int hillfreq_;
 
        Grid<Vector>* grid_;
 
        std::vector<double> upperb_, lowerb_;
 
        std::vector<double> upperk_, lowerk_;
 
 
        void AddHill(const CVList& cvs, int iteration);
 
 
        void CalcBiasForce(const CVList& cvs);
 
 
        void PrintHill(const Hill& hill, int iteration);
 
        std::ofstream hillsout_;
 
    public:
 
        Meta(const MPI_Comm& world,
             const MPI_Comm& comm,
             double height, 
             const std::vector<double>& widths, 
             const std::vector<double>& lowerb,
             const std::vector<double>& upperb,
             const std::vector<double>& lowerk,
             const std::vector<double>& upperk,
             Grid<Vector>* grid,
             unsigned int hillfreq,
             unsigned int frequency) : 
        Method(frequency, world, comm), hills_(), height_(height), widths_(widths), 
        derivatives_(0), tder_(0), dx_(0), hillfreq_(hillfreq), grid_(grid),
        upperb_(upperb), lowerb_(lowerb), upperk_(upperk), lowerk_(lowerk)
        {
        }
 
        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 LoadHills(const std::string& filename);
        
        static Meta* Build(const Json::Value& json, 
                               const MPI_Comm& world,
                               const MPI_Comm& comm,
                               const std::string& path);
 
        ~Meta() {}
    };
}