Line data    Source code

       1             : // Copyright (C) 2015 Technische Universitaet Muenchen
       2             : // This file is part of the Mamico project. For conditions of distribution
       3             : // and use, please see the copyright notice in Mamico's main folder, or at
       4             : // www5.in.tum.de/mamico
       5             : #ifndef _MOLECULARDYNAMIC_COUPLING_INTERFACE_SIMPLEMDMOLECULEITERATOR_CPP_
       6             : #define _MOLECULARDYNAMIC_COUPLING_INTERFACE_SIMPLEMDMOLECULEITERATOR_CPP_
       7             : 
       8             : #include "coupling/interface/MoleculeIterator.h"
       9             : #include "coupling/interface/impl/SimpleMD/SimpleMDMolecule.h"
      10             : #include "simplemd/LinkedCell.h"
      11             : #include "simplemd/Molecule.h"
      12             : 
      13             : namespace coupling {
      14             : namespace interface {
      15             : 
      16             : /** iterates over molecules in a SimpleMD linked cell.
      17             :  *  @author Philipp Neumann
      18             :  */
      19             : class SimpleMDMoleculeIterator : public MoleculeIterator<simplemd::LinkedCell, MD_DIM> {
      20             : public:
      21           0 :   SimpleMDMoleculeIterator(simplemd::LinkedCell& cell) : coupling::interface::MoleculeIterator<simplemd::LinkedCell, MD_DIM>(cell), _buffer(NULL) {}
      22           0 :   virtual ~SimpleMDMoleculeIterator() {}
      23             : 
      24             :   /** sets the iterator to the first element */
      25           0 :   void begin() { _it = _cell.begin(); }
      26             : 
      27             :   /** returns false, if the iterator reached the end of the molecule list */
      28           0 :   bool continueIteration() const { return (_it != _cell.end()); }
      29             : 
      30             :   /** sets the iterator to the next molecule */
      31           0 :   void next() {
      32             :     // check if we need to update molecule information and reset flag in this case
      33           0 :     _it++;
      34           0 :   }
      35             : 
      36             :   /** returns a reference to the molecule that this iterator currently points to */
      37           0 :   coupling::interface::Molecule<MD_DIM>& get() {
      38           0 :     _buffer.setMolecule(*_it);
      39           0 :     return _buffer;
      40             :   }
      41             : 
      42           0 :   const coupling::interface::Molecule<MD_DIM>& getConst() {
      43           0 :     _buffer.setMolecule(*_it);
      44           0 :     return _buffer;
      45             :   }
      46             : 
      47             : private:
      48             :   std::list<simplemd::Molecule*>::iterator _it;
      49             :   coupling::interface::SimpleMDMolecule _buffer;
      50             : };
      51             : 
      52             : } // namespace interface
      53             : } // namespace coupling
      54             : 
      55             : #endif // _MOLECULARDYNAMIC_COUPLING_INTERFACE_SIMPLEMDMOLECULEITERATOR_CPP_