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 void
  44 Lattice::assessInteractions(Interactions interactions)
  45 {
  46         for (LatticeType::iterator i = adsorbates.begin(); i != adsorbates.end(); i++) {
  47                 if (adsorbates(i.position()) == empty)
  48                         continue;
  49
  50                 for (Interactions::iterator interaction = interactions.begin();
  51                                 interaction != interactions.end(); interaction++) {
  52                         for (Directions::iterator direction = interaction->directions.begin();
  53                                         direction != interaction->directions.end(); direction++) {
  54                                 // FIXME: what about symmetry operations??
  55                                 int x = (i.position()[firstDim] + (int)(direction->x * UnitCellSizeX)) %
  56                                         (UnitCellSizeX * Longitude);
  57                                 int y = (i.position()[secondDim] + (int)(direction->y * UnitCellSizeY)) %
  58                                         (UnitCellSizeY * Latitude);
  59                                 if (adsorbates(x, y) != empty)
  60                                         interaction->multiplicity++;
  61                         }
  62                 }
  63         }
  64 }
  65
  66 double
  67 Lattice::getEnergy()
  68 {
  69         // FIXME: IMPLEMENTATION HERE
  70         return 0.0;
  71 }