main.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  *
   8  */
   9
  10 #include <iostream>
  11 #include <string>
  12 #include <sstream>
  13 #include <stdio.h>
  14 #include <stdarg.h>
  15
  16 #include <blitz/array.h>        // http://www.oonumerics.org/blitz/
  17 #include <random/uniform.h>     // blitz Random Number Generator - Mersenne Twister type
  18 #include "SimpleIni.h"          // Ini File Parser
  19
  20 using namespace std;
  21 using namespace blitz;
  22 using namespace ranlib;
  23
  24
  25 enum Occupation {
  26         empty = 0,
  27         PD,
  28         CO
  29 };
  30
  31 class Lattice {
  32 public:
  33         Array<Occupation, 2> sites;
  34         int Latitude, Longitude;
  35         int UnitCellSizeX, UnitCellSizeY;
  36 };
  37
  38 void usage(const char *prog)
  39 {
  40         fprintf(stderr, "usage: %s ini-file\n", prog);
  41         exit(EXIT_FAILURE);
  42 }
  43
  44 void panic(char *msg, ...)
  45 {
  46         va_list vargs;
  47
  48         va_start(vargs, msg);
  49         fprintf(stderr, "FATAL: ");
  50         vfprintf(stderr, msg, vargs);
  51         fprintf(stderr, "\n");
  52         exit(EXIT_FAILURE);
  53 }
  54
  55 const char *str_SI_Error(SI_Error rc)
  56 {
  57         switch (rc) {
  58         case SI_OK:             return "no error";
  59         case SI_UPDATED:        return "existing value updated";
  60         case SI_INSERTED:       return "new value inserted";
  61         case SI_FAIL:           return "generic failure";
  62         case SI_NOMEM:          return "out of memory";
  63         case SI_FILE:           return "file error";
  64         default:                return "(invalid error)";
  65         }
  66 };
  67
  68 void read_ini_structure(const char *input_file_name, Lattice &lattice)
  69 {
  70         CSimpleIni ini(false, true, false);
  71         const char *tmp;
  72
  73         SI_Error rc = ini.LoadFile(input_file_name);
  74         if (rc < 0)
  75                 panic("Failed loading ini file: %s", str_SI_Error(rc));
  76
  77         // Parse UnitCell
  78         const CSimpleIniA::TKeyVal * section = ini.GetSection("UnitCell");
  79         if (!section)
  80                 panic("Ini file is missing 'UnitCell' section.");
  81
  82 #define ASSIGN_KEY(section, key_name, key_member) \
  83         tmp = ini.GetValue(section, key_name); \
  84         if (!tmp) \
  85                 panic("%s definition is missing '%s'", section, key_name); \
  86         lattice.key_member = atoi(tmp)
  87
  88         ASSIGN_KEY("UnitCell", "SizeX", UnitCellSizeX);
  89         ASSIGN_KEY("UnitCell", "SizeY", UnitCellSizeY);
  90         ASSIGN_KEY("UnitCell", "Longitude", Longitude);
  91         ASSIGN_KEY("UnitCell", "Latitude", Latitude);
  92 #undef ASSIGN_KEY
  93
  94         if (lattice.UnitCellSizeX < 1 || lattice.UnitCellSizeY < 1 ||
  95                         lattice.Longitude < 1 || lattice.Latitude < 1)
  96                 panic("Unit cell has unreasonable size.");
  97
  98         lattice.sites.resize(lattice.Longitude * lattice.UnitCellSizeX,
  99                         lattice.Latitude * lattice.UnitCellSizeY);
 100         lattice.sites = empty;
 101
 102         // Parse Adsorbates
 103         section = ini.GetSection("Adsorbates");
 104         if (!section)
 105                 panic("Ini file is missing 'Adsorbates' section. Maybe meaningful??");
 106
 107         CSimpleIniA::TNamesDepend CO_positions;
 108         ini.GetAllValues("Adsorbates", "CO", CO_positions);
 109         for (CSimpleIniA::TNamesDepend::const_iterator i = CO_positions.begin();
 110                         i != CO_positions.end(); ++i) {
 111                 double x_frac, y_frac;
 112                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2 ||
 113                                 x_frac < 0 || x_frac >= 1 ||
 114                                 y_frac < 0 || y_frac >= 1)
 115                         panic("Skrewed coordinates in '%s'", i->pItem);
 116                 lattice.sites((int)(lattice.UnitCellSizeX * x_frac),
 117                                 (int)(lattice.UnitCellSizeY * y_frac)) = CO;
 118         }
 119
 120         // Replicate unit cell to full dimension
 121         for (int x = 0; x < lattice.Longitude * lattice.UnitCellSizeX; ++x)
 122                 for (int y = 0; y < lattice.Latitude * lattice.UnitCellSizeY; ++y)
 123                         lattice.sites(x, y) =
 124                                 lattice.sites((x % lattice.UnitCellSizeX),
 125                                                 (y % lattice.UnitCellSizeY));
 126 }
 127
 128 int main(int argc, char* argv[])
 129 {
 130         Lattice lattice;
 131         if (argc != 2)
 132                 usage(*argv);
 133         read_ini_structure(argv[1], lattice);
 134
 135         cout << "lattice:" << endl << lattice.sites;
 136
 137         exit(EXIT_SUCCESS);
 138 }