lattice.h

#ifndef LATTICE_H
#define LATTICE_H

#include "memory.h"

class lattice {
public:
  
  lattice();
  ~lattice();

  Memory *memory;

  char *name;          // name of the lattice
 
  int initialized;     // flag to indicate if initialization successful (1) or not (0)
  int perp_x, perp_y, perp_z; // flag to indicate if one basic vector is perpendicular to the surface formed by the remaining two

  int nucell, ntype;   // number of atoms and atomic types in a unit cell
  int    *attyp;       // array to store atomic types
  double alat;         // lattice constant of lattice
  double latvec[3][3]; // lattice vectors, in unit of alat
  double lx, ly, lz;   // length of each vector
  double hx, hy, hz;   // height for each direction
  double **atpos;      // fractional coordinate for atoms in unit cell
  int noct, ntetra;    // number of octahedral and tetrahedral interstitial sites

  int nlayer;          // # of layers per unit cell; will count automatically in setup
  int *layer;          // layer ID for each atom
  int *numlayer;       // # of atoms per layer; will count automatically in setup
  double *h;           // height above each layer; will be set automatically in setup

  void display();      // method to display lattice info

  void OrientLattice();// to orient the lattice, following the rule of LAMMPS.
  void RotateLattice(double *);            // rotate the lattice
  void RotateLattice(double *, double [3][3]); // rotate the lattice, but keep latvec

  int count_words(const char *);

  double numeric(char *);
  int inumeric(char *);

private:
  void setup();        // to setup "numlayer", "h", "perp_?", "l?", "h?"
  void Cross(double *A, double *B, double *C); // C = A X B
  double DotProd(double *A, double *B);         // A.B 
};
#endif