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 StructureParser::StructureParser(const char *ini_file_interactions,
  11                 const char *ini_file_structure) :
  12         _ini_structure(false, true, false) {
  13         _structure = new Structure();
  14         cout << "parsing lattice" << endl;
  15         LatticeParser latticeParser(ini_file_structure);
  16         _structure->lattice = latticeParser.getLattice();
  17         cout << "printing lattice: " << endl;
  18         cout << *_structure->lattice;
  19
  20         cout << "parsing interactions" << endl;
  21         InteractionsParser interactionsParser(ini_file_interactions);
  22         _structure->interactions = interactionsParser.getInteractions();
  23
  24         //cout << "before symmetrizing" << _structure->interactions << endl;
  25
  26         // Generate Symmetryequivalent Interactions
  27         _structure->interactions.symmetrizeInteractions(_structure->interactions);
  28
  29         //cout << "interactions before joining double name occurencies " << endl << _structure->interactions << endl;
  30
  31         // join symmetry equivalent representations of multi body interactions as given in input file by same name
  32         _structure->interactions.joinSymmetryEquivalent(_structure->interactions);
  33
  34         //cout << "interactions (before assessment):" << endl << _structure->interactions << endl;
  35         _structure->lattice->assessInteractions(_structure->interactions);
  36         cout << "interactions (after assessment):" << endl << _structure->interactions;
  37
  38         // Parse Structure Energetics
  39         SI_Error rc = _ini_structure.LoadFile(ini_file_structure);
  40         if (rc < 0)
  41                 throw runtime_error("Failed loading structure ini file: "
  42                                 + CSimpleIni::str_SI_Error(rc));
  43
  44         double energy_value = 0.0;
  45         CSimpleIni::TNamesDepend energies;
  46         _ini_structure.GetAllKeys("OnSiteEnergies", energies);
  47         for (CSimpleIni::TNamesDepend::const_iterator i = energies.begin(); i
  48                         != energies.end(); ++i) {
  49                 CSimpleIni::TNamesDepend values;
  50                 _ini_structure.GetAllValues("OnSiteEnergies", i->pItem, values);
  51                 for (CSimpleIni::TNamesDepend::const_iterator k = values.begin(); k
  52                                 != values.end(); ++k) {
  53                         string species = "";
  54                         StringTokenizer strtok = StringTokenizer(k->pItem, ",");
  55                         int cnt = strtok.countTokens();
  56                         if (cnt == 0)
  57                                 throw runtime_error("Empty \"" + string(k->pItem) + "\" key.");
  58                         for (int i = 0; i < cnt; i++) {
  59                                 string tmp = strtok.nextToken();
  60                                 if (sscanf(tmp.c_str(), "%lf", &energy_value) != 1) {
  61                                         // Treat last tuple as Occupation specifier
  62                                         if (i == cnt - 1)
  63                                                 species = tmp;
  64                                         else
  65                                                 throw runtime_error(
  66                                                                 "On Site Energy definition is wrong in: "
  67                                                                                 + string(tmp));
  68                                 }
  69                         }
  70                 }
  71                 // FIXME : checking for different adsorbate species, defined by name, FIX: onSite energy is given as sum of all species here!
  72                 _structure->onSiteEnergy = energy_value;
  73
  74         };
  75         CSimpleIni::TNamesDepend dft_energies;
  76         if (!(_ini_structure.GetAllValues("DFT_Energy", "E0", dft_energies)))
  77                 _structure->newStructure = true;
  78         else {
  79                 double dft_energy = 0.0;
  80                 for (CSimpleIni::TNamesDepend::const_iterator l = dft_energies.begin(); l
  81                                 != dft_energies.end(); ++l) {
  82                         if (sscanf(l->pItem, "%lf", &dft_energy) != 1)
  83                                 throw runtime_error("DFT Energy definition is wrong in: "
  84                                                 + string(l->pItem));
  85                         _structure->dftEnergy = dft_energy;
  86                 };
  87         };
  88 }
  89
  90 Structure *StructureParser::getStructure() {
  91         // FIXME: auto_ptr?
  92         return _structure;
  93 }
  94