Planar.h

 
//Calculation of the surface tension in a system with planar interfaces needs a Long Range Correction.
//
//The correction terms are based on Janecek (2006) and Lustig (1988).
 
#ifndef PLANAR_H_
#define PLANAR_H_
 
#include "LongRangeCorrection.h"
 
#include "utils/ObserverBase.h"
#include "utils/Region.h"
 
#include <vector>
#include <cmath>
#include <string>
#include <map>
#include <cstdint>
 
#include "molecules/MoleculeForwardDeclaration.h"
class Domain;
class ParticleContainer;
 
class Planar : public LongRangeCorrection, public ObserverBase, public ControlInstance {
public:
    Planar(double cutoffT,double cutoffLJ,Domain* domain,  DomainDecompBase* domainDecomposition, ParticleContainer* particleContainer, unsigned slabs, Simulation* simulation);
    virtual ~~Planar();
 
    virtual void init();
    virtual void readXML(XMLfileUnits& xmlconfig);
    virtual void calculateLongRange();
    double lrcLJ(Molecule* mol);
    // For non-equilibrium simulations the density profile must not be smoothed, therefore the density profile from the actual time step is used.
    void directDensityProfile();
    void SetSmoothDensityProfileOption(bool bVal) {_smooth = bVal;}
    virtual void writeProfiles(DomainDecompBase* domainDecomp, Domain* domain, unsigned long simstep);
 
    // Observer, ControlInstance
    SubjectBase* getSubject();
    void update(SubjectBase* subject) override;
    std::string getShortName() override {return "Planar";}
 
private:
    template<typename T>
    void resizeExactly(std::vector<T>& v, unsigned int numElements) const {
        v.reserve(numElements);
        v.resize(numElements);
    }
 
    void centerCenter(double sig,double eps,unsigned ci,unsigned cj,unsigned si, unsigned sj); 
    void centerSite(double sig,double eps,unsigned ci,unsigned cj,unsigned si, unsigned sj);
    void siteSite(double sig,double eps,unsigned ci,unsigned cj,unsigned si, unsigned sj);
    void dipoleDipole(unsigned ci,unsigned cj,unsigned si,unsigned sj);
 
    unsigned _slabs;
    unsigned numComp;
    std::vector<unsigned> numLJ;
    std::vector<unsigned> numDipole;
    unsigned numLJSum;
    unsigned numDipoleSum;
    std::vector<unsigned> numLJSum2;
    std::vector<unsigned> numDipoleSum2;
    bool _smooth;
//  bool _dipole;
    std::vector<double> uLJ;
    std::vector<double> vNLJ;
    std::vector<double> vTLJ;
    std::vector<double> fLJ;
    std::vector<double> rho_g;
    std::vector<double> rho_l;
    std::vector<double> fDipole;
    std::vector<double> uDipole;
    std::vector<double> vNDipole;
    std::vector<double> vTDipole;
    std::vector<double> rhoDipole;
    std::vector<double> rhoDipoleL;
    std::vector<double> muSquare;
    std::vector<double> eLong;
    double cutoff;
    double delta;
    unsigned cutoff_slabs;
    int frequency;
    double ymax;
    double boxlength[3];
    struct RegionPos {
        int refPosID[2];  // kind of reference position, see DistControl
        double refPos[2]; // left and right boundary (y coord) set in config.xml
        double actPos[2]; // left and right boundary (y coord) within the correction is applied
    } _region;
    SubjectBase* _subject;
    double V;
    int sint;
    double temp;
    unsigned simstep;
    
    ParticleContainer* _particleContainer;
    Domain* _domain;
    DomainDecompBase* _domainDecomposition;
    
    // write control
    uint64_t _nStartWritingProfiles;
    uint64_t _nWriteFreqProfiles;
    uint64_t _nStopWritingProfiles;
};
 
 
#endif /*Planar_H_*/