Lattice.h

/*
 * Copyright (c) 2012-2017 Christoph Niethammer <christoph.niethammer@gmail.com>
 *
 * $COPYRIGHT$
 *
 * Additional copyrights may follow
 *
 * $HEADER
 */
 
#ifndef LATTICE_H
#define LATTICE_H
 
#include <string>
 
#include "utils/xmlfileUnits.h"
 
enum LatticeSystem {
    unknownSystem = -1,
    triclinic = 0,
    monoclinic,
    orthorombic,
    tetragonal,
    rhomboedral,
    hexagonal,
    cubic
};
typedef enum LatticeSystem LatticeSystem;
 
enum LatticeCentering {
    unknownCentering = -1,
    primitive = 0,
    body,
    face,
    base_A,
    base_B,
    base_C
};
typedef enum LatticeCentering LatticeCentering;
 
 
class Lattice {
public:
    Lattice(){}
    ~Lattice(){}
 
    void readXML(XMLfileUnits& xmlconfig);
 
    void init(LatticeSystem system, LatticeCentering centering, double a[3], double b[3], double c[3]);
 
    void setDimsMin(long dimsMin[3]);
 
    void setDimsMax(long dimsMax[3]);
 
    int getPoint(double* r);
 
    bool checkValidity();
 
    void setSystem(LatticeSystem system) { _system = system; }
    LatticeSystem system() { return _system; }
 
    void setCentering(LatticeCentering centering) { _centering = centering; }
    LatticeCentering centering() { return _centering; }
    int numCenters() { return numCenters(centering()); }
 
    const char* systemName();
    const char* centeringName();
    static int numCenters(LatticeCentering centering);
    static LatticeCentering centering(std::string name);
    static LatticeSystem system(std::string name);
    inline const double* a() { return _a; }
    inline const double* b() { return _b; }
    inline const double* c() { return _c; }
 
 
private:
    LatticeSystem _system;
    LatticeCentering _centering;
    /* Lattice vectors */
    double _a[3];
    double _b[3];
    double _c[3];
    /* Lattice dimensions in multiples of a,b,c */
    long _dimsMin[3];
    long _dimsMax[3];
 
    /* internal counter for current point output */
    long _pos[3]; /* Current lattice cell */
    int _centeringCounter; /* Next centering in lattice cell */
};
 
#endif /* LATTICE_H */