/***************************************************************************
                          pdbfragment.cpp  -  description
                             -------------------
    begin                : Mon Jan 27 18:25:08 2003
    copyright            : (C) 2002 by Cavalli Andrea
    email                : cavalli@bioc.unizh.ch
**************************************************************************/
/***************************************************************************
 *                                                                         *
 *   This program is free software; you can redistribute it and/or modify  *
 *   it under the terms of the GNU General Public License as published by  *
 *   the Free Software Foundation; either version 2 of the License, or     *
 *   (at your option) any later version.                                   *
 *                                                                         *
 ***************************************************************************/

#include <pdb/pdbfragment.h>

using namespace Almost;

PDBFragment::PDBFragment(const PDBFragment & fragment){
  name_ = fragment.name_;
  fragSeq_ = fragment.fragSeq_;
  iCode_ = fragment.iCode_;
  for(size_t i=0;i<fragment.atom.size();i++){
    atom.push_back(new PDBAtomLine(fragment[i]));
  }
}

set<string> PDBFragment::fingerprint() const {
  set<string> res;
  for(int i=0;i<atom.size();i++){
    res.insert(atom[i]->name);
  }
  return res;
}

string PDBFragment::fingerprint_string() const {
  string res;
  set<string> tmp;
  for(int i=0;i<atom.size();i++){
    tmp.insert(atom[i]->name);
  }

  int count = 0;
  set<string>::iterator iter = tmp.begin(),end = tmp.end();
  while(iter!=end){
    res += *iter;
    if(count!=tmp.size()-1) res += "-";
    ++count; ++iter;
  }
  return res;
}

string PDBFragment::fingerprint_heavy_string() const {
  string res;
  set<string> tmp;
  for(int i=0;i<atom.size();i++){
    if(atom[i]->name[0]!='H')
      tmp.insert(atom[i]->name);
  }

  int count = 0;
  set<string>::iterator iter = tmp.begin(),end = tmp.end();
  while(iter!=end){
    res += *iter;
    if(count!=tmp.size()-1) res += "-";
    ++count; ++iter;
  }
  return res;
}