CavityEnsemble.h

 
#ifndef CAVITYENSEMBLE_H_
#define CAVITYENSEMBLE_H_
 
#include <map>
#include <set>
 
#include "utils/Random.h"
 
using namespace std;
 
class DomainDecompBase;
 
class ParticleContainer;
 
class Component;
 
#include "molecules/MoleculeForwardDeclaration.h"
 
class CavityEnsemble {
public:
    CavityEnsemble();
 
    void setSystem(double x, double y, double z, int maxNeighbors, float radius);
 
    double systemSize(int d) { return this->system[d]; }
 
    void setSubdomain(int rank, double x0, double x1, double y0, double y1, double z0, double z1);
 
    void submitTemperature(double T_in) { this->T = T_in; }
 
    void setControlVolume(
            double x0, double y0, double z0, double x1, double y1, double z1
    );
 
    void setMaxNeighbours(unsigned n, double rr) {
        this->maxNeighbours = n;
        this->r2n = rr;
    }
 
    double getRR() const { return this->r2n; }
 
    void init(Component *component, unsigned Nx, unsigned Ny, unsigned Nz);
 
    void preprocessStep();
 
    bool decideActivity(unsigned neighbours, unsigned long tmid);
 
    bool decideActivity(double uPotTilde, unsigned long tmid);
 
    void setIdOffset(unsigned long offset) { this->idoffset = offset; }
 
    unsigned long communicateNumCavities(DomainDecompBase *comm);
 
    unsigned long numCavities() { return this->globalActive; }
 
    map<unsigned long, Molecule *> *particleContainer() { return &(this->reservoir); }
 
    map<unsigned long, Molecule *> activeParticleContainer();
 
    void determineBoundary();
 
    void processBoundary();
 
    void cavityStep(ParticleContainer *globalMoleculeContainer);
 
private:
    unsigned countNeighbours(ParticleContainer *container, Molecule *m1) const;
 
    int ownrank;  // for debugging purposes (indicate rank in console output)
    bool initialized;
    bool rotated;
 
    unsigned componentid;
    double T;
 
    double globalV;
    double system[3];  // extent of the system
    float minredco[3];  // minimal coordinates of the subdomain reduced w. r. t. the system size
    float maxredco[3];   // maximal coordinates of the subdomain reduced w. r. t. the system size
 
    bool restrictedControlVolume;
    double control_bottom[3];
    double control_top[3];
 
    unsigned long idoffset;
    set<unsigned long> active;
    map<unsigned long, Molecule *> reservoir;
    unsigned long globalActive;
 
    bool boundarySpecified;
    double init_bottom[3];
    double init_top[3];
 
    unsigned maxNeighbours;
    double r2n;
 
    Random async;
};
 
#endif