Structure.h

   1 #ifndef _STRUCTURE_H
   2 #define _STRUCTURE_H
   3
   4 #include <blitz/array.h>
   5 using namespace blitz;
   6
   7 #include "Symmetry.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         // Cluster_Expansion cluster_expansion; // this is the data object to store the algebraic sum which is a combination of
  24                                                 // number_of_CO * CO_energy_contribution + interaction(1).energy *
  25                                                 //  interaction(1).multiplicity ... etc.
  26
  27         Structure(): name(""), lattice(), interactions(), dft_energy(0) { }
  28
  29
  30 class Structures : public vector<Structure> {
  31 // anything needed here?
  32
  33 // methode: new_structure()
  34 // und dann je nach parameter: random.. oder alles an CO positionen durchprobieren etc..
  35 // oder vielleicht sogar per input file einlesen...
  36
  37 };
  38
  39 #endif
  40