Structure.cpp

   1 #include <stdexcept>
   2
   3 #include <blitz/array.h>
   4 using namespace blitz;
   5
   6 #include "SymmetryOperations.h"
   7 #include "Lattice.h"
   8 #include "Interactions.h"
   9 #include "Structure.h"
  10
  11 using namespace std;
  12
  13
  14 double
  15 Structure::getEnergy()
  16 {
  17         // FIXME: check adsorbate species and get correct on-site energy contribution
  18
  19         // get interaction multiplicities for current configuration
  20         lattice.assessInteractions(interactions);
  21
  22         double energy = 0.0;
  23
  24         for (LatticeLayer::iterator i = lattice.adsorbates.begin(); i != lattice.adsorbates.end(); i++) {
  25                 if (lattice.adsorbates(i.position()) == empty)
  26                         continue;
  27                 // implement species checking CO or O or whatever
  28                 // energy += adsorbate_on_site_energy(species!)
  29
  30                 for (Interactions::iterator interaction = interactions.begin();
  31                                 interaction != interactions.end(); interaction++) {
  32                                 energy += (interaction->energy * interaction->multiplicity);
  33                                 };
  34         };
  35
  36         return energy;
  37 }
  38