simulation.h

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#ifndef SIMULATION_H
#define SIMULATION_H
 
#include <vector>
#include "initial.h"
#include "potential.h"
#include "logging.h"
struct CellListNode {
    int particleIndex;      
    CellListNode* next;     
 
    CellListNode(int idx) : particleIndex(idx), next(nullptr) {}
};
 
 
 
enum class SimulationType {
    MonteCarloNVT,
    GCMC,
    // Other simulation types can be added here
    };
 
SimulationType selectSimulationType(const std::string &simulationName);
 
class Simulation {
private:
    SimulationBox box;                   
    std::vector<Particle> particles;     
    SimulationType simtype;             
    PotentialType potentialType;         
    double temperature;                  
    int numParticles;                    
    double maxDisplacement;              
    double r2cut;                        
    double rcut;                         
    unsigned int seed;                   
    bool useCellList;                   
    int cellListUpdateFrequency;        
    std::vector<CellListNode*> cellList;  
    float f_prime;                      
    double mu;                          
    int numCellsX;                      
    int numCellsY;                      
    int maxNumParticle;                 
 
public:
    double energy;
 
   
 
Simulation(const SimulationBox &box, PotentialType potentialType, SimulationType simtype, double temperature, int numParticles, double maxDisplacement, double r2cut, float f_prime, double mu, unsigned int seed, bool useCellList, int cellListUpdateFrequency);
 
    void initializeParticles(bool randomPlacement);
 
    void setParticlePosition(size_t index, double x, double y);
 
    double computeEnergy();
 
    void removeParticleFromCellList(int particleIndex, int cellIndex);
 
    double getEnergy() const;
 
    int getNumParticles() const;
 
    double getTemperature() const;
 
    bool monteCarloMove();
     
    bool monteCarloAddRemove();
 
    void run(int numSteps, int equilibrationTime, int outputFrequency, Logging &logger);
 
    void buildCellList();
 
    void clearCellList();
 
    double computeLocalEnergy(int particleIndex) const;
 
    double computeTotalForce() const;
 
    double calculatePressure() const;
 
    double getPressure() const;
    double tail_correction_energy_2d() const;
    double tail_correction_pressure_2d() const;
};
 
#endif // SIMULATION_H