Structure.h

   1 #ifndef STRUCTURE_H_
   2 #define STRUCTURE_H_
   3
   4 #include <blitz/array.h>
   5 using namespace blitz;
   6
   7 #include "SymmetryOperations.h"
   8 #include "Lattice.h"
   9 #include "Interactions.h"
  10
  11 using namespace std;
  12
  13
  14
  15
  16 class Structure {
  17 public:
  18
  19         string name;
  20         Lattice lattice;
  21         Interactions interactions;
  22         double dft_energy; // to be read in from structure ini file... if not present -> new structure!!
  23         vector<double> adsorbate_on_site_energies; // to be determined from ini file ... assigning: adsorbate_on_site_energy(CO) = etc.
  24         // Cluster_Expansion cluster_expansion; // this is the data object to store the algebraic sum which is a combination of
  25                                                 // number_of_CO * adsorbate_on_site_energy(CO) + interaction(1).energy *
  26                                                 //  interaction(1).multiplicity ... etc.
  27
  28         // Structure(): name(""), lattice(), interactions(), dft_energy(0) { };
  29
  30         double getEnergy(void);
  31 };
  32
  33
  34 class Structures : public vector<Structure> {
  35 // anything needed here?
  36
  37 // methode: new_structure()
  38 // und dann je nach parameter: random.. oder alles an CO positionen durchprobieren etc..
  39 // oder vielleicht sogar per input file einlesen...
  40
  41
  42 };
  43
  44
  45 #endif /*STRUCTURE_H_*/