cluster_expansion.cpp

   1 /*
   2  * Determination of lateral interaction parameters on a c(2x2) square lattice
   3  * using linear combinations to express each interaction and then counting
   4  * them in terms of cluster-expansion coefficients
   5  *
   6  * Michael Rieger, FHI, 2008
   7  * rieger@fhi-berlin.mpg.de
   8  *
   9  */
  10
  11 #include <iostream>
  12
  13 // some legacy stuff (to be removed)
  14 #include <stdio.h>
  15 #include <stdarg.h>
  16
  17 #include "Lattice.h"
  18 #include "LatticeParser.h"
  19
  20 #include "Interactions.h"
  21 #include "InteractionsParser.h"
  22
  23 #include "Symmetry.h"
  24 #include "SymmetryParser.h"
  25
  26
  27 void usage(const char *prog)
  28 {
  29         cerr << "usage: " << prog
  30                 << " structure-ini-file interactions-ini-file"
  31                 << endl;
  32
  33         exit(EXIT_FAILURE);
  34 }
  35
  36
  37 void panic(char *msg, ...)
  38 {
  39         va_list vargs;
  40
  41         va_start(vargs, msg);
  42         fprintf(stderr, "FATAL: ");
  43         vfprintf(stderr, msg, vargs);
  44         fprintf(stderr, "\n");
  45         exit(EXIT_FAILURE);
  46 }
  47
  48
  49 int main(int argc, char* argv[])
  50 {
  51         if (argc != 3)
  52                 usage(*argv);
  53
  54         try {
  55                 LatticeParser latticeParser(argv[1]);
  56                 Lattice lattice = latticeParser.getLattice();
  57
  58                 cout << "lattice:" << endl << lattice.adsorbates;
  59                 cout << "underlying surface:" << endl << lattice.surface;
  60
  61                 InteractionsParser interactionsParser(argv[2]);
  62                 Interactions interactions = interactionsParser.getInteractions();
  63
  64                 cout << "interactions:" << endl;
  65                 Interactions::iterator interaction = interactions.begin();
  66                 Interactions::iterator last_interaction = interactions.end();
  67                 while (interaction != last_interaction)  {
  68                         cout << "interaction " << interaction->name << ": ";
  69                         Directions::iterator direction = interaction->directions.begin();
  70                         Directions::iterator last_direction = interaction->directions.end();
  71                         while (direction != last_direction)  {
  72                                 cout << "(" << direction->x << "/"
  73                                         << direction->y << "), ";
  74                                 direction++;
  75                         }
  76                         interaction++;
  77                         cout << endl;
  78                 }
  79
  80
  81
  82
  83         }
  84         catch (exception& e) {
  85                 cerr << "FATAL: " << e.what() << endl;
  86                 exit(EXIT_FAILURE);
  87         }
  88
  89         exit(EXIT_SUCCESS);
  90 }