cmc.h

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#ifndef CMC_H 
#define CMC_H
 
#include "common.h"
#include "communicator.h"
#include "potential.h"
 
// ========================================================================  
// ClassicalMonteCarlo Class
// ========================================================================  
class ClassicalMonteCarlo{
    public:
        ClassicalMonteCarlo(PotentialBase *, PotentialBase *, MTRand &, const
                Container *, Array <dVec,1> &);
        ~ClassicalMonteCarlo();
 
        void run(uint32, bool);                  
 
    private:
 
        PotentialBase *externalPtr;     // The external potential
        PotentialBase *interactionPtr;  // The interaction potential
        MTRand &random;                 // A reference to the RNG
        const Container *boxPtr;        // A constant reference to the container class
        Array <dVec,1> config;          // The particle configurations
 
        double z;                       // The fugacity
        double energy;                  // The total potential energy
        double deltaV;                  // Change in potential energy
        dVec sep;                       // A particle separation
        
 
        int numParticles;               // The current number of particles
 
        uint32 numMoveTotal;            // Number of moves attempted
        uint32 numMoveAccept;           // Number of moves accepted
 
        uint32 numInsertTotal;          // Number of inserts attempted
        uint32 numInsertAccept;         // Number of inserts accepted
 
        uint32 numDeleteTotal;          // Number of deletes attempted
        uint32 numDeleteAccept;         // Number of deletes accepted
 
        /* Measured quantities */
        double aveEnergy;
        double aveNumParticles;
        double aveEoN;
 
        /* Move, create and destroy particles */
        void moveParticle();
        void insertParticle();
        void deleteParticle();
 
        /* Perform measurements */
        void measure(int &);
 
        /* Compute the total potential energy */
        double getTotalEnergy();
};
 
#endif