MockCV.h

 
#pragma once 
 
#include <array>
#include <cmath>
#include "CollectiveVariable.h"
#include "Snapshot.h"
 
namespace SSAGES
{
    class MockCV : public CollectiveVariable
    {
    private:
        Vector3 usergrad_;
 
    public:
 
 
        MockCV(double value, const Vector3& grad, double upper, double lower) :
        usergrad_(grad)
        {
            val_ = value;
            bounds_ = {{upper, lower}};
        }
 
 
        void Initialize(const Snapshot& snapshot) override
        {
            // Initialize gradient
            auto n = snapshot.GetPositions().size();
            grad_.resize(n, usergrad_);
        }
 
 
        void Evaluate(const Snapshot& snapshot) override
        {
 
        }
    };
}