StructureParser.cpp

   1 #include <stdexcept>
   2 #include "StringTokenizer.h"
   3
   4 #include <algorithm>
   5 #include <iostream>
   6 #include <stdexcept>
   7
   8 #include "StructureParser.h"
   9
  10
  11
  12
  13 StructureParser::StructureParser(const char *ini_file_structure, const char *ini_file_interactions)
  14         : _ini_structure(false, true, false)
  15 {
  16         /*
  17         // Parse Lattice Structure
  18         LatticeParser latticeParser(ini_file_structure);
  19         _structure.lattice = latticeParser.getLattice();
  20         cout << _structure.lattice;
  21
  22         // Parse Interactions
  23         InteractionsParser interactionsParser(ini_file_interactions);
  24         _structure.interactions = interactionsParser.getInteractions();
  25
  26         cout << "interactions (before assessment):" << endl << _structure.interactions << endl;
  27         _structure.lattice.assessInteractions(_structure.interactions);
  28         cout << "interactions (after assessment):" << endl << _structure.interactions;
  29         */
  30         // Parse Structure Energetics
  31         SI_Error rc = _ini_structure.LoadFile(ini_file_structure);
  32         if (rc < 0)
  33                 throw runtime_error("Failed loading structure ini file: " +
  34                                 CSimpleIni::str_SI_Error(rc));
  35
  36         double energy_value = 0.0;
  37         CSimpleIni::TNamesDepend energies;
  38         _ini_structure.GetAllKeys("OnSiteEnergies", energies);
  39         for (CSimpleIni::TNamesDepend::const_iterator i = energies.begin();
  40                         i != energies.end(); ++i) {
  41                 CSimpleIni::TNamesDepend values;
  42                 _ini_structure.GetAllValues("OnSiteEnergies", i->pItem, values);
  43                 for (CSimpleIni::TNamesDepend::const_iterator k = values.begin();
  44                         k != values.end(); ++k) {
  45                                 string species = "";
  46                                 StringTokenizer strtok = StringTokenizer(k->pItem, ",");
  47                                 int cnt = strtok.countTokens();
  48                                 if (cnt == 0)
  49                                 throw runtime_error("Empty \"" + string(k->pItem)
  50                                                 + "\" key.");
  51                                 for (int i = 0; i < cnt; i++) {
  52                                         string tmp = strtok.nextToken();
  53                                         if (sscanf(tmp.c_str(), "%lf", &energy_value) != 1)     {
  54                                                 // Treat last tuple as Occupation specifier
  55                                                 if (i==cnt-1)
  56                                                         species = tmp;
  57                                                 else
  58                                                         throw runtime_error("On Site Energy definition is wrong in: " +
  59                                                                 string(tmp));
  60                                         }
  61                                 }
  62                         }
  63                 // FIXME : checking for different adsorbate species, defined by name
  64                 _structure.onSiteEnergy = energy_value;
  65
  66                 };
  67         CSimpleIni::TNamesDepend dft_energies;
  68         if(!(_ini_structure.GetAllValues("DFT_Energy", "E0", dft_energies)))
  69                 _structure.newStructure = true;
  70         else {  double dft_energy = 0.0;
  71                         for (CSimpleIni::TNamesDepend::const_iterator l = dft_energies.begin();
  72                                 l != dft_energies.end(); ++l) {
  73                                 if (sscanf(l->pItem, "%lf", &dft_energy) != 1)
  74                                         throw runtime_error("DFT Energy definition is wrong in: " + string(l->pItem));
  75                                 _structure.dftEnergy = dft_energy;
  76                                 };
  77                         };
  78 }
  79
  80
  81 Structure StructureParser::getStructure()
  82 {
  83         // FIXME: auto_ptr?
  84         return _structure;
  85 }
  86