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 class LatticeLayer : public Array<Occupation, 2> {
  16 public:
  17         LatticeLayer& operator=(Occupation const& o);
  18
  19         friend ostream& operator<<(ostream& output, const LatticeLayer&);
  20 };
  21
  22
  23 class Lattice {
  24 public:
  25
  26         Lattice(int Longitude = 0, int Latitude = 0, int UnitCellSizeX = 0, int UnitCellSizeY = 0) :
  27                 Latitude(Latitude), Longitude(Longitude),
  28                 UnitCellSizeX(UnitCellSizeX), UnitCellSizeY(UnitCellSizeY),
  29                 adsorbates(),
  30                 // XXX: this is crap...!!
  31                 surface() { adsorbates(2,2); };
  32
  33         int Latitude, Longitude;
  34         int UnitCellSizeX, UnitCellSizeY;
  35
  36         LatticeLayer adsorbates;
  37         LatticeLayer surface;
  38
  39         void extendUnitCell(void);
  40         void assessInteractions(Interactions&);
  41         double getEnergy(void);
  42
  43 private:
  44         void extendUnitCell(LatticeLayer, int, int);
  45
  46         friend ostream& operator<<(ostream& output, const Lattice&);
  47
  48 };
  49
  50 #endif