ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::CubicCellManager Class Reference

#include <CubicCellManager.h>

List of all members.

Public Types

typedef CubicCellLocation Cell
typedef ArrayCellListStructure CellListStructure

Public Member Functions

 CubicCellManager ()
 CubicCellManager (Real r)
void setCellSize (Real newSize)
Real getCellSize (void) const
Vector3D getRealCellSize (void) const
Real getCellVolume (void) const
Cell findCell (const Vector3D &position) const
void initialize (CellListStructure &cellList, const Vector3D &min, const Vector3D &max, bool pbc) const
void updateCache (CellListStructure &cellList) const
const std::string & getKeyword () const
void getParameters (std::vector< Parameter > &parameters) const
unsigned int getParameterSize () const

Static Public Member Functions

CubicCellManager make (std::string &errMsg, std::vector< Value > values)

Static Public Attributes

const std::string keyword

Private Attributes

Real myCellSize
Vector3D myRealCellSize
Vector3D myRealRCellSize

Detailed Description

The cell manager for equal-sized (cubic) cells. For optimization reasons in case of periodic boundary conditions the cells are not cubic any more in order to fit the system by multiples of the cell dimensions.

Member Typedef Documentation

typedef CubicCellLocation ProtoMol::CubicCellManager::Cell
 

topology and cell location structure of the cell

typedef ArrayCellListStructure ProtoMol::CubicCellManager::CellListStructure
 

implementation of the cell list

Constructor & Destructor Documentation

ProtoMol::CubicCellManager::CubicCellManager (   )  [inline]
 

ProtoMol::CubicCellManager::CubicCellManager (  Real  r  ) 
 

Member Function Documentation

Cell ProtoMol::CubicCellManager::findCell (  const Vector3D &  position  )  const [inline]
 

Find the cell that one atom belongs to.

Real ProtoMol::CubicCellManager::getCellSize (  void   )  const [inline]
 

Real ProtoMol::CubicCellManager::getCellVolume (  void   )  const [inline]
 

Get the volume of the cell.

const std::string& ProtoMol::CubicCellManager::getKeyword (   )  const [inline]
 

void ProtoMol::CubicCellManager::getParameters (  std::vector< Parameter > &  parameters  )  const
 

unsigned int ProtoMol::CubicCellManager::getParameterSize (   )  const [inline]
 

Vector3D ProtoMol::CubicCellManager::getRealCellSize (  void   )  const [inline]
 

void ProtoMol::CubicCellManager::initialize (  CellListStructure &  cellList,
const Vector3D &  min,
const Vector3D &  max,
bool  pbc
)  const
 

CubicCellManager ProtoMol::CubicCellManager::make (  std::string &  errMsg,
std::vector< Value >  values
)  [static]
 

void ProtoMol::CubicCellManager::setCellSize (  Real  newSize  ) 
 

Set the size of each cell.

void ProtoMol::CubicCellManager::updateCache (  CellListStructure &  cellList  )  const
 

Member Data Documentation

const string ProtoMol::CubicCellManager::keyword [static]
 

Real ProtoMol::CubicCellManager::myCellSize [private]
 

Vector3D ProtoMol::CubicCellManager::myRealCellSize [mutable, private]
 

Vector3D ProtoMol::CubicCellManager::myRealRCellSize [mutable, private]
 

The documentation for this class was generated from the following files: Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.