Lattice.cpp

   1 #include <stdexcept>
   2
   3 #include "Lattice.h"
   4 #include "SimpleIni.h"
   5
   6 Lattice::Lattice()
   7 {
   8         Lattice(1,1,1,1);
   9 }
  10
  11 Lattice::Lattice(int Longitude, int Latitude,
  12                 int UnitCellSizeX, int UnitCellSizeY) :
  13         Latitude(Latitude), Longitude(Longitude),
  14         UnitCellSizeX(UnitCellSizeX), UnitCellSizeY(UnitCellSizeY)
  15 {
  16         // FIXME: add error handling
  17         this->adsorbates.resize(Longitude * UnitCellSizeX + 1,
  18                         Latitude * UnitCellSizeY + 1);
  19         this->adsorbates = empty;
  20         this->surface.resize(this->adsorbates.shape());
  21         this->surface = empty;
  22 }
  23
  24 void
  25 Lattice::extendUnitCell(void)
  26 {
  27         extendUnitCell(adsorbates, UnitCellSizeX, UnitCellSizeY);
  28         extendUnitCell(surface, UnitCellSizeX, UnitCellSizeY);
  29 }
  30
  31 void
  32 Lattice::extendUnitCell(LatticeType lattice, int dimX, int dimY)
  33 {
  34         for (LatticeType::iterator i = lattice.begin(); i != lattice.end(); i++) {
  35                 int x = i.position()[0];
  36                 int y = i.position()[1];
  37                 lattice(x, y) = lattice(x % dimX, y % dimY);
  38         }
  39
  40 }
  41
  42
  43 Interactions
  44 Lattice::checkInteractions(LatticeType lattice, Interactions interactions, int pos_x, int pos_y)
  45 {
  46         // checkInteractions(interactions, pos_x, pos_y);
  47         // checkInteractions(interactions);
  48
  49         for (LatticeType::iterator i = lattice.begin(); i != lattice.end(); i++) {
  50                 if (!(i->lattice))
  51                         continue;
  52
  53                 int x = i.position()[0];
  54                 int y = i.position()[1];
  55                 Interactions::iterator interaction = interactions.begin();
  56                 Interactions::iterator last_interaction = interactions.end();
  57                 while (interaction != last_interaction)  {
  58                 Directions::iterator direction = interaction->directions.begin();
  59                 Directions::iterator last_direction = interaction->directions.end();
  60                 while (direction != last_direction)  {
  61                         if (lattice((x + direction->x),(y + direction->y)))
  62                                         interaction->multiplicity++;
  63                         direction++;
  64                 }
  65                 interaction++;
  66                 };
  67         };
  68         return interactions;
  69 }
  70
  71 double
  72 Lattice::getEnergy(
  73                 // interactions
  74                 )
  75 {
  76         // IMPLEMENTATION HERE
  77 }