LatticeParser.cpp

   1 #include <stdexcept>
   2
   3 #include "LatticeParser.h"
   4
   5 LatticeParser::LatticeParser(const char *ini_file) :
   6         _ini(false, true, false) {
   7         SI_Error rc = _ini.LoadFile(ini_file);
   8         if (rc < 0)
   9                 throw runtime_error("Failed loading structure ini file: "
  10                                 + CSimpleIni::str_SI_Error(rc));
  11
  12         // Parse UnitCell
  13         const CSimpleIni::TKeyVal *section = _ini.GetSection("UnitCell");
  14         if (!section)
  15                 throw runtime_error("Ini file is missing 'UnitCell' section.");
  16
  17         const char *tmp;
  18 #define ASSIGN_KEY(key_name, name) \
  19         tmp = _ini.GetValue("UnitCell", key_name); \
  20         if (!tmp) \
  21         throw runtime_error("UnitCell definition is missing " \
  22                         key_name); \
  23         int name = atoi(tmp); \
  24
  25         ASSIGN_KEY("UnitCellSizeX", UnitCellSizeX);
  26         ASSIGN_KEY("UnitCellSizeY", UnitCellSizeY);
  27         ASSIGN_KEY("GranularityX", GranularityX);
  28         ASSIGN_KEY("GranularityY", GranularityY);
  29 #undef ASSIGN_KEY
  30
  31         if (UnitCellSizeX < 1 || UnitCellSizeY < 1 || GranularityX < 1
  32                         || GranularityY < 1)
  33                 throw runtime_error("Unit cell has unreasonable size.");
  34
  35         // increasing Granularity to get proper structure representation
  36         // GranularityX = GranularityX + 1;
  37         // GranularityY = GranularityY + 1;
  38
  39         _lattice
  40                         = new Lattice(UnitCellSizeX, UnitCellSizeY, GranularityX, GranularityY);
  41         _lattice->surface = empty;
  42         _lattice->adsorbates = empty;
  43
  44         section = _ini.GetSection("Surface");
  45         if (!section)
  46                 throw runtime_error("Ini file is missing 'Surface' section. ");
  47
  48         CSimpleIni::TNamesDepend Pd_positions;
  49         _ini.GetAllValues("Surface", "Pd", Pd_positions);
  50         for (CSimpleIni::TNamesDepend::const_iterator i = Pd_positions.begin(); i
  51                         != Pd_positions.end(); ++i) {
  52                 double x_frac, y_frac;
  53                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2 || x_frac < 0
  54                                 || x_frac >= 1 || y_frac < 0 || y_frac >= 1)
  55                         throw runtime_error("Skrewed coordinates in " + string(i->pItem));
  56                 int inter_x, inter_y;
  57                 inter_x = _lattice->UnitCellSizeX * _lattice->GranularityX;
  58                 inter_y = _lattice->UnitCellSizeY * _lattice->GranularityY;
  59                 double double_x, double_y;
  60                 double_x = inter_x * x_frac;
  61                 double_y = inter_y * y_frac;
  62                 int pos_x, pos_y;
  63                 pos_x = round(double_x);
  64                 pos_y = round(double_y);
  65                 cout << "filling (" << pos_x << "/" << pos_y << ") with Pd" << endl;
  66                 _lattice->surface(pos_x, pos_y) = Pd;
  67         }
  68
  69         // Parse Adsorbates
  70         section = _ini.GetSection("Adsorbates");
  71         if (!section)
  72                 throw runtime_error("Ini file is missing 'Adsorbates' section. ");
  73
  74         CSimpleIni::TNamesDepend CO_positions;
  75         _ini.GetAllValues("Adsorbates", "CO", CO_positions);
  76         _lattice->nrCO = CO_positions.size();
  77         for (CSimpleIni::TNamesDepend::const_iterator i = CO_positions.begin(); i
  78                         != CO_positions.end(); ++i) {
  79                 double x_frac, y_frac;
  80                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2 || x_frac < 0
  81                                 || x_frac >= 1 || y_frac < 0 || y_frac >= 1)
  82                         throw runtime_error("Skrewed coordinates in " + string(i->pItem));
  83                 int inter_x, inter_y;
  84                 inter_x = _lattice->UnitCellSizeX * _lattice->GranularityX;
  85                 inter_y = _lattice->UnitCellSizeY * _lattice->GranularityY;
  86                 double double_x, double_y;
  87                 double_x = inter_x * x_frac;
  88                 double_y = inter_y * y_frac;
  89                 int pos_x, pos_y;
  90                 pos_x = round(double_x);
  91                 pos_y = round(double_y);
  92                 cout << "filling (" << pos_x << "/" << pos_y << ") with CO" << endl;
  93                 _lattice->adsorbates(pos_x, pos_y) = CO;
  94         }
  95
  96         // Parse Symmetry options
  97         /*
  98         CSimpleIni::TNamesDepend Symmetry_Operations;
  99         _ini.GetAllValues("Symmetry", "Sym_Operation", Symmetry_Operations);
 100         for (CSimpleIni::TNamesDepend::const_iterator i =
 101                         Symmetry_Operations.begin(); i != Symmetry_Operations.end(); ++i) {
 102                 double x_frac, y_frac;
 103                 if (sscanf(i->pItem, "%lf/%lf", &x_frac, &y_frac) != 2)
 104                         throw runtime_error("Skrewed coordinates in " + string(i->pItem));
 105                 _lattice->_symmetryOperations.directions.push_back(Direction(x_frac,
 106                                 y_frac));
 107         }
 108         */
 109 }
 110
 111 Lattice *LatticeParser::getLattice() {
 112         // FIXME: auto_ptr?
 113         return _lattice;
 114 }