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("UnitCellSizeX", UnitCellSizeX);
  28         ASSIGN_KEY("UnitCellSizeY", UnitCellSizeY);
  29         ASSIGN_KEY("GranularityX", GranularityX);
  30         ASSIGN_KEY("GranilarityY", GranularityY);
  31 #undef ASSIGN_KEY
  32
  33         if (_lattice.UnitCellSizeX < 1 || _lattice.UnitCellSizeY < 1 ||
  34                         _lattice.GranularityX < 1 || _lattice.GranularityY < 1)
  35                 throw runtime_error("Unit cell has unreasonable size.");
  36
  37         _lattice.adsorbates.resize(_lattice.GranularityX * _lattice.UnitCellSizeX + 1,
  38                         _lattice.GranularityY * _lattice.UnitCellSizeY + 1);
  39         _lattice.surface.resize(_lattice.adsorbates.shape());
  40         _lattice.surface = empty;
  41
  42         section = _ini.GetSection("Surface");
  43         if (!section)
  44                 throw runtime_error("Ini file is missing 'Surface' section. ");
  45
  46         CSimpleIni::TNamesDepend Pd_positions;
  47         _ini.GetAllValues("Surface", "Pd", Pd_positions);
  48         for (CSimpleIni::TNamesDepend::const_iterator i = Pd_positions.begin();
  49                         i != Pd_positions.end(); ++i) {
  50                 double x_frac, y_frac;
  51                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2 ||
  52                                 x_frac < 0 || x_frac >= 1 ||
  53                                 y_frac < 0 || y_frac >= 1)
  54                         throw runtime_error("Skrewed coordinates in " +
  55                                         string(i->pItem));
  56                 _lattice.surface((int)(_lattice.UnitCellSizeX * x_frac * _lattice.GranularityX),
  57                                 (int)(_lattice.UnitCellSizeY * y_frac * _lattice.GranularityY)) = Pd;
  58         }
  59
  60         // Parse Adsorbates
  61         section = _ini.GetSection("Adsorbates");
  62         if (!section)
  63                 throw runtime_error("Ini file is missing 'Adsorbates' section. ");
  64
  65         CSimpleIni::TNamesDepend CO_positions;
  66         _ini.GetAllValues("Adsorbates", "CO", CO_positions);
  67         for (CSimpleIni::TNamesDepend::const_iterator i = CO_positions.begin();
  68                         i != CO_positions.end(); ++i) {
  69                 double x_frac, y_frac;
  70                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2 ||
  71                                 x_frac < 0 || x_frac >= 1 ||
  72                                 y_frac < 0 || y_frac >= 1)
  73                         throw runtime_error("Skrewed coordinates in " +
  74                                         string (i->pItem));
  75                 _lattice.adsorbates((int)(_lattice.UnitCellSizeX * x_frac * _lattice.GranularityX),
  76                                 (int)(_lattice.UnitCellSizeY * y_frac * _lattice.GranularityY)) = CO;
  77         }
  78
  79
  80         // Parse Symmetry options
  81         CSimpleIni::TNamesDepend Symmetry_Operations;
  82         _ini.GetAllValues("Symmetry", "Sym_Operation", Symmetry_Operations);
  83         for (CSimpleIni::TNamesDepend::const_iterator i = Symmetry_Operations.begin();
  84                         i != Symmetry_Operations.end(); ++i) {
  85                 double x_frac, y_frac;
  86                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2)
  87                         throw runtime_error("Skrewed coordinates in " +
  88                                         string (i->pItem));
  89                         _lattice._symmetryOperations.directions.push_back(Direction(x_frac, y_frac));
  90         }
  91
  92         // _lattice.extendUnitCell();
  93 }
  94
  95 Lattice LatticeParser::getLattice()
  96 {
  97         // FIXME: auto_ptr?
  98         return _lattice;
  99 }