Lattice.h

   1 #ifndef _LATTICE_H
   2 #define _LATTICE_H
   3
   4 #include <blitz/array.h>
   5 using namespace blitz;
   6
   7 #include "Interactions.h"
   8
   9 enum Occupation {
  10         empty = 0,
  11         CO,
  12         Pd
  13 };
  14
  15 typedef Array<Occupation, 2> LatticeType;
  16
  17 class Lattice {
  18 public:
  19         Lattice();
  20         Lattice(int, int, int, int);
  21
  22         LatticeType adsorbates;
  23         LatticeType surface;
  24         int Latitude, Longitude;
  25         int UnitCellSizeX, UnitCellSizeY;
  26
  27         void extendUnitCell(void);
  28         Interactions checkInteractions(void);
  29         double getEnergy(void);
  30
  31 private:
  32         void extendUnitCell(LatticeType, int, int);
  33         Interactions checkInteractions(LatticeType, Interactions, int, int);
  34         Interactions checkInteractions(LatticeType, Interactions);
  35         double getEnergy(LatticeType);
  36
  37 };
  38
  39 #endif