Homogeneous.h

 
#ifndef HOMOGENEOUS_H__
#define HOMOGENEOUS_H__
 
#include "LongRangeCorrection.h"
#include "molecules/Component.h"
#include "molecules/Comp2Param.h"
#include <cmath>
 
class Simulation;
class Domain;
class LongRangeCorrection;
 
//class Homogeneous:public LongRangeCorrection{
class Homogeneous: public LongRangeCorrection{
 
public:
//  Homogeneous();
    Homogeneous(double cutoffRadius, double cutoffRadiusLJ,  Domain* domain, Simulation* simulation);
    virtual ~~Homogeneous() {}
 
    virtual void init();
    virtual void readXML(XMLfileUnits& xmlconfig) {}
    virtual void calculateLongRange();
    virtual void writeProfiles(DomainDecompBase* domainDecomp, Domain* domain, unsigned long simstep) {}
 
private:
    /* TODO: Comments on all the functions */
    // Long range correction for the Lennard-Jones interactions based on Lustig (1988)
    double _TICCu(int n,double rc,double sigma2);
    double _TICSu(int n,double rc,double sigma2,double tau);
    double _TISSu(int n,double rc,double sigma2,double tau1,double tau2);
    double _TICCv(int n,double rc,double sigma2);
    double _TICSv(int n,double rc,double sigma2,double tau);
    double _TISSv(int n,double rc,double sigma2,double tau1,double tau2);
    
    std::vector<Component>* _components{nullptr};
    Comp2Param _comp2params;
    
    Domain* _domain{nullptr};
 
    double _cutoff{std::numeric_limits<double>::quiet_NaN()};
    double _cutoffLJ{std::numeric_limits<double>::quiet_NaN()};
 
    double _upotCorrLJ_no_num_molecules{std::numeric_limits<double>::quiet_NaN()};
    double _virialCorrLJ_no_num_molecules{std::numeric_limits<double>::quiet_NaN()};
    double _mySelbstTerm_no_num_molecules{std::numeric_limits<double>::quiet_NaN()};
};
 
#endif /* __HOMOGENEOUS_H__ */