LatticeParser.cpp

   1 #include <stdexcept>
   2
   3 #include "LatticeParser.h"
   4
   5 LatticeParser::LatticeParser(const char *ini_file)
   6         : _ini(false, true, false)
   7 {
   8         SI_Error rc = _ini.LoadFile(ini_file);
   9         if (rc < 0)
  10                 throw runtime_error("Failed loading structure ini file: " +
  11                                 CSimpleIni::str_SI_Error(rc));
  12
  13         // Parse UnitCell
  14         const CSimpleIni::TKeyVal *section = _ini.GetSection("UnitCell");
  15         if (!section)
  16                 throw runtime_error("Ini file is missing 'UnitCell' section.");
  17
  18         const char *tmp;
  19 #define ASSIGN_KEY(key_name, name) \
  20         tmp = _ini.GetValue("UnitCell", key_name); \
  21         if (!tmp) \
  22         throw runtime_error("UnitCell definition is missing " \
  23                         key_name); \
  24         int name = atoi(tmp); \
  25
  26         ASSIGN_KEY("UnitCellSizeX", UnitCellSizeX);
  27         ASSIGN_KEY("UnitCellSizeY", UnitCellSizeY);
  28         ASSIGN_KEY("GranularityX", GranularityX);
  29         ASSIGN_KEY("GranularityY", GranularityY);
  30 #undef ASSIGN_KEY
  31
  32         if (UnitCellSizeX < 1 || UnitCellSizeY < 1 || GranularityX < 1 || GranularityY < 1)
  33                 throw runtime_error("Unit cell has unreasonable size.");
  34
  35         _lattice = new Lattice(UnitCellSizeX, UnitCellSizeY, GranularityX, GranularityY);
  36
  37         section = _ini.GetSection("Surface");
  38         if (!section)
  39                 throw runtime_error("Ini file is missing 'Surface' section. ");
  40
  41         CSimpleIni::TNamesDepend Pd_positions;
  42         _ini.GetAllValues("Surface", "Pd", Pd_positions);
  43         for (CSimpleIni::TNamesDepend::const_iterator i = Pd_positions.begin();
  44                         i != Pd_positions.end(); ++i) {
  45                 double x_frac, y_frac;
  46                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2 ||
  47                                 x_frac < 0 || x_frac >= 1 ||
  48                                 y_frac < 0 || y_frac >= 1)
  49                         throw runtime_error("Skrewed coordinates in " +
  50                                         string(i->pItem));
  51                 _lattice->surface((int)(_lattice->UnitCellSizeX * x_frac * _lattice->GranularityX),
  52                                 (int)(_lattice->UnitCellSizeY * y_frac * _lattice->GranularityY)) = Pd;
  53         }
  54
  55         // Parse Adsorbates
  56         section = _ini.GetSection("Adsorbates");
  57         if (!section)
  58                 throw runtime_error("Ini file is missing 'Adsorbates' section. ");
  59
  60         CSimpleIni::TNamesDepend CO_positions;
  61         _ini.GetAllValues("Adsorbates", "CO", CO_positions);
  62         for (CSimpleIni::TNamesDepend::const_iterator i = CO_positions.begin();
  63                         i != CO_positions.end(); ++i) {
  64                 double x_frac, y_frac;
  65                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2 ||
  66                                 x_frac < 0 || x_frac >= 1 ||
  67                                 y_frac < 0 || y_frac >= 1)
  68                         throw runtime_error("Skrewed coordinates in " +
  69                                         string (i->pItem));
  70                 _lattice->adsorbates((int)(_lattice->UnitCellSizeX * x_frac * _lattice->GranularityX),
  71                                 (int)(_lattice->UnitCellSizeY * y_frac * _lattice->GranularityY)) = CO;
  72         }
  73
  74
  75         // Parse Symmetry options
  76         CSimpleIni::TNamesDepend Symmetry_Operations;
  77         _ini.GetAllValues("Symmetry", "Sym_Operation", Symmetry_Operations);
  78         for (CSimpleIni::TNamesDepend::const_iterator i = Symmetry_Operations.begin();
  79                         i != Symmetry_Operations.end(); ++i) {
  80                 double x_frac, y_frac;
  81                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2)
  82                         throw runtime_error("Skrewed coordinates in " +
  83                                         string (i->pItem));
  84                         _lattice->_symmetryOperations.directions.push_back(Direction(x_frac, y_frac));
  85         }
  86 }
  87
  88 Lattice *LatticeParser::getLattice()
  89 {
  90         // FIXME: auto_ptr?
  91         return _lattice;
  92 }