source: src/Parser/PdbAtomInfoContainer.hpp@ cabb46

/*
 * PdbAtomInfoContainer.hpp
 *
 *  Created on: Dec 4, 2010
 *      Author: heber
 */

#ifndef PDBATOMINFOCONTAINER_HPP_
#define PDBATOMINFOCONTAINER_HPP_

#include "PdbKey.hpp"

#include <string>

/**
 * Holds tremolo-specific information which is not store in the atom class.
 */
class PdbAtomInfoContainer {
public:
  PdbAtomInfoContainer();
  ~PdbAtomInfoContainer();

  // getter and setter
  std::string get(const PdbKey::PdbDataKey key) const;
  void set(const PdbKey::PdbDataKey key, std::string value);

  /** Scans a value from a short string and checks whether its empty.
   *
   * @param value value to set
   * @param _piece short string
   */
  template <class T> static void ScanKey(T& value, std::string _piece)
  {
    ConvertTo<T> toValue;
    // scan all empty chars ' ' and skip
    std::string::iterator iter = _piece.begin();
    for (;iter != _piece.end();++iter)
      if ((*iter != ' ') && (*iter != '\t'))
        break;
    // only set if there is something contained in the string
    if (iter != _piece.end()) {
      _piece.erase(_piece.begin(), iter);
      value = toValue(_piece);
    }
  }

private:
  int serial;
  std::string name;
  char altloc;
  std::string resName;
  char chainID;
  int resSeq;
  char iCode;
  float occupancy;
  float tempFactor;
  int charge;
};

#endif /* PDBATOMINFOCONTAINER_HPP_ */