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 #define ASSIGN_KEY(key_name, key_member) \
  19         do { \
  20                 const char *tmp = _ini.GetValue("UnitCell", key_name); \
  21                 if (!tmp) \
  22                         throw runtime_error("UnitCell definition is missing " \
  23                                         key_name); \
  24                 _lattice.key_member = atoi(tmp); \
  25         } while (0)
  26
  27         ASSIGN_KEY("SizeX", UnitCellSizeX);
  28         ASSIGN_KEY("SizeY", UnitCellSizeY);
  29         ASSIGN_KEY("Longitude", Longitude);
  30         ASSIGN_KEY("Latitude", Latitude);
  31 #undef ASSIGN_KEY
  32
  33         if (_lattice.UnitCellSizeX < 1 || _lattice.UnitCellSizeY < 1 ||
  34                         _lattice.Longitude < 1 || _lattice.Latitude < 1)
  35                 throw runtime_error("Unit cell has unreasonable size.");
  36
  37         _lattice.adsorbates.resize(_lattice.Longitude * _lattice.UnitCellSizeX + 1,
  38                         _lattice.Latitude * _lattice.UnitCellSizeY + 1);
  39         _lattice.adsorbates = empty;
  40         _lattice.surface.resize(_lattice.adsorbates.shape());
  41         _lattice.surface = empty;
  42
  43         section = _ini.GetSection("Surface");
  44         if (!section)
  45                 throw runtime_error("Ini file is missing 'Surface' section. "
  46                                 "Maybe meaningful??");
  47
  48         CSimpleIni::TNamesDepend Pd_positions;
  49         _ini.GetAllValues("Surface", "Pd", Pd_positions);
  50         for (CSimpleIni::TNamesDepend::const_iterator i = Pd_positions.begin();
  51                         i != Pd_positions.end(); ++i) {
  52                 double x_frac, y_frac;
  53                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2 ||
  54                                 x_frac < 0 || x_frac >= 1 ||
  55                                 y_frac < 0 || y_frac >= 1)
  56                         throw runtime_error("Skrewed coordinates in " +
  57                                         string(i->pItem));
  58                 _lattice.surface((int)(_lattice.UnitCellSizeX * x_frac),
  59                                 (int)(_lattice.UnitCellSizeY * y_frac)) = Pd;
  60         }
  61
  62         // Parse Adsorbates
  63         section = _ini.GetSection("Adsorbates");
  64         if (!section)
  65                 throw runtime_error("Ini file is missing 'Adsorbates' section. "
  66                                 "Maybe meaningful??");
  67
  68         CSimpleIni::TNamesDepend CO_positions;
  69         _ini.GetAllValues("Adsorbates", "CO", CO_positions);
  70         for (CSimpleIni::TNamesDepend::const_iterator i = CO_positions.begin();
  71                         i != CO_positions.end(); ++i) {
  72                 double x_frac, y_frac;
  73                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2 ||
  74                                 x_frac < 0 || x_frac >= 1 ||
  75                                 y_frac < 0 || y_frac >= 1)
  76                         throw runtime_error("Skrewed coordinates in " +
  77                                         string (i->pItem));
  78                 _lattice.adsorbates((int)(_lattice.UnitCellSizeX * x_frac),
  79                                 (int)(_lattice.UnitCellSizeY * y_frac)) = CO;
  80         }
  81
  82         // Parse Symmetry options
  83
  84
  85         _lattice.extendUnitCell();
  86 }
  87
  88 Lattice LatticeParser::getLattice()
  89 {
  90         // FIXME: auto_ptr?
  91         return _lattice;
  92 }