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 "coupling/interface/impl/SimpleMD/SimpleMDLinkedCellWrapper.h"
      11             : #include "simplemd/services/MoleculeService.h"
      12             : #include "simplemd/LinkedCell.h"
      13             : #include "simplemd/Molecule.h"
      14             : 
      15             : namespace coupling {
      16             : namespace interface {
      17             : 
      18             : /** iterates over molecules in a SimpleMD linked cell.
      19             :  *  @author Philipp Neumann
      20             :  */
      21             : class SimpleMDMoleculeIterator : public MoleculeIterator<SimpleMDLinkedCellWrapper, MD_DIM> {
      22             : public:
      23           0 :   SimpleMDMoleculeIterator(SimpleMDLinkedCellWrapper& cellWrapper, simplemd::services::MoleculeService& moleculeService)
      24           0 :       : coupling::interface::MoleculeIterator<SimpleMDLinkedCellWrapper, MD_DIM>(cellWrapper), _moleculeService(moleculeService), _moleculeIndex(0),
      25           0 :         _buffer(NULL) {}
      26           0 :   virtual ~SimpleMDMoleculeIterator() {}
      27             : 
      28             :   /** sets the iterator to the first element */
      29           0 :   void begin() { _moleculeIndex = 0; }
      30             : 
      31             :   /** returns false, if the iterator reached the end of the molecule list */
      32           0 :   bool continueIteration() const {
      33           0 :     auto cell = _moleculeService.getContainer()[_cell.getCellIndex()];
      34           0 :     return (_moleculeIndex < cell.numMolecules());
      35             :   }
      36             : 
      37             :   /** sets the iterator to the next molecule */
      38           0 :   void next() {
      39             :     // check if we need to update molecule information and reset flag in this case
      40           0 :     _moleculeIndex++;
      41           0 :   }
      42             : 
      43             :   /** returns a reference to the molecule that this iterator currently points to */
      44           0 :   coupling::interface::Molecule<MD_DIM>& get() {
      45           0 :     auto cell = _moleculeService.getContainer()[_cell.getCellIndex()];
      46           0 :     auto molecule = &_moleculeService.getContainer().getMoleculeAt(cell.getIndex(), _moleculeIndex);
      47           0 :     _buffer.setMolecule(molecule);
      48           0 :     return _buffer;
      49             :   }
      50             : 
      51           0 :   const coupling::interface::Molecule<MD_DIM>& getConst() { return get(); }
      52             : 
      53             : private:
      54             :   simplemd::services::MoleculeService& _moleculeService;
      55             :   size_t _moleculeIndex;
      56             :   coupling::interface::SimpleMDMolecule _buffer;
      57             : };
      58             : 
      59             : } // namespace interface
      60             : } // namespace coupling
      61             : 
      62             : #endif // _MOLECULARDYNAMIC_COUPLING_INTERFACE_SIMPLEMDMOLECULEITERATOR_CPP_