Lattice.h

   1 #ifndef _LATTICE_H
   2 #define _LATTICE_H
   3
   4 #include <blitz/array.h>
   5 using namespace blitz;
   6
   7 #include "Symmetry.h"
   8 #include "Interactions.h"
   9
  10 enum Occupation {
  11         empty = 0,
  12         CO,
  13         Pd
  14 };
  15
  16 class LatticeLayer : public Array<Occupation, 2> {
  17 public:
  18         LatticeLayer& operator=(Occupation const& o);
  19
  20         friend ostream& operator<<(ostream& output, const LatticeLayer&);
  21 };
  22
  23
  24 class Lattice {
  25 public:
  26
  27         Lattice(int Longitude = 0, int Latitude = 0, int UnitCellSizeX = 0, int UnitCellSizeY = 0) :
  28                 Latitude(Latitude), Longitude(Longitude),
  29                 UnitCellSizeX(UnitCellSizeX), UnitCellSizeY(UnitCellSizeY),
  30                 adsorbates(),
  31                 // XXX: this is crap...!!
  32                 surface() { adsorbates(2,2); };
  33
  34         int Latitude, Longitude;
  35         int UnitCellSizeX, UnitCellSizeY;
  36
  37         LatticeLayer adsorbates;
  38         LatticeLayer surface;
  39
  40         SymmetryOperations symmetry;
  41
  42         void extendUnitCell(void);
  43         void assessInteractions(Interactions&);
  44         double getEnergy(void);
  45
  46 private:
  47         void extendUnitCell(LatticeLayer, int, int);
  48
  49         friend ostream& operator<<(ostream& output, const Lattice&);
  50
  51 };
  52
  53 #endif