CollectiveVariable.h

 
#pragma once
 
#include "types.h"
#include <vector>
#include <map>
#include <array>
 
// Forward declare.
namespace Json {
    class Value;
}
 
namespace SSAGES
{
 
    class CollectiveVariable
    {
    protected:
        std::vector<Vector3> grad_;
 
        Matrix3 boxgrad_;
 
        double val_;
 
        std::array<double, 2> bounds_;
    public:
        CollectiveVariable() :
        grad_(0), boxgrad_(Matrix3::Zero()), val_(0), bounds_{{0,0}}
        {}
 
        virtual ~CollectiveVariable() {}
 
 
        virtual void Initialize(const class Snapshot&) {}
 
 
        virtual void Evaluate(const class Snapshot&) = 0;
 
 
        double GetValue() const
        {
            return val_;
        }
 
 
        virtual double GetMinimumImage(double /*location*/) const
        {
            return val_;
        }
 
 
        virtual double GetPeriodicValue(double location) const
        {
            return location;
        }
 
 
        const std::vector<Vector3>& GetGradient() const
        {
            return grad_;
        }
 
 
        const Matrix3& GetBoxGradient() const
        {
            return boxgrad_;
        }
 
 
        const std::array<double, 2>& GetBoundaries()
        {
            return bounds_;
        }
 
 
        virtual double GetDifference(double location) const
        {
            return val_ - location;
        }
 
 
        static CollectiveVariable* BuildCV(const Json::Value& json, const std::string& path);
    };
}