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ProtoMol::VacuumBoundaryConditions Class Reference

#include <VacuumBoundaryConditions.h>

List of all members.

Public Types

enum  {
  PERIODIC = 0,
  VACUUM = 1
}

Public Member Functions

void set (const Vector3D &, const Vector3D &, const Vector3D &, const Vector3D &) const
Vector3D minimalDifference (const Vector3D &c1, const Vector3D &c2) const
Vector3D minimalDifference (const Vector3D &c1, const Vector3D &c2, Real &distSquared) const
Vector3D minimalPosition (const Vector3D &c) const
Vector3D minimalTranslationDifference (const Vector3D &, const Vector3D &) const
Vector3D minimalTranslationPosition (const Vector3D &) const
Vector3D e1 () const
Vector3D e2 () const
Vector3D e3 () const
Vector3D e1r () const
Vector3D e2r () const
Vector3D e3r () const
Vector3D origin () const
Vector3D getMin () const
Vector3D getMax () const
Real getVolume () const
bool isOrthogonal () const
std::vector< Vector3D > buildLatticeVectors (Real cutoff) const
const std::string & getKeyword () const
void getParameters (std::vector< Parameter > &) const
std::vector< Parameter > getDefaults (const Vector3DBlock &) const

Static Public Member Functions

VacuumBoundaryConditions make (std::string &errMsg, std::vector< Value > values)
unsigned int getParameterSize ()

Static Public Attributes

const std::string keyword

Detailed Description

These are the vacuum (non-periodic or normal/standard) boundary conditions.

Member Enumeration Documentation

anonymous enum
 

Boolean's defining boundary conditions.

Enumeration values:
PERIODIC 
VACUUM 

Member Function Documentation

vector< Vector3D > ProtoMol::VacuumBoundaryConditions::buildLatticeVectors (  Real  cutoff  )  const
 

Builds the lattice vector for a given cutoff. Since vacuum boundary conditions have no replications and (0,0,0) always is excluded, there is no need for any lattice vectors.

Vector3D ProtoMol::VacuumBoundaryConditions::e1 (   )  const
 

basis/unit vector e1

Vector3D ProtoMol::VacuumBoundaryConditions::e1r (   )  const
 

inverse basis/unit vector e1

Vector3D ProtoMol::VacuumBoundaryConditions::e2 (   )  const
 

basis/unit vector e2

Vector3D ProtoMol::VacuumBoundaryConditions::e2r (   )  const
 

inverse basis/unit vector e2

Vector3D ProtoMol::VacuumBoundaryConditions::e3 (   )  const
 

basis/unit vector e3

Vector3D ProtoMol::VacuumBoundaryConditions::e3r (   )  const
 

inverse basis/unit vector e3

std::vector<Parameter> ProtoMol::VacuumBoundaryConditions::getDefaults (  const Vector3DBlock &   )  const [inline]
 

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

Vector3D ProtoMol::VacuumBoundaryConditions::getMax (   )  const
 

maximal corner of the bounding box of the minimal image/cell

Vector3D ProtoMol::VacuumBoundaryConditions::getMin (   )  const
 

minimal corner of the bounding box of the minimal image/cell

void ProtoMol::VacuumBoundaryConditions::getParameters (  std::vector< Parameter > &   )  const [inline]
 

unsigned int ProtoMol::VacuumBoundaryConditions::getParameterSize (   )  [inline, static]
 

Real ProtoMol::VacuumBoundaryConditions::getVolume (   )  const
 

bool ProtoMol::VacuumBoundaryConditions::isOrthogonal (   )  const [inline]
 

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

Vector3D ProtoMol::VacuumBoundaryConditions::minimalDifference (  const Vector3D &  c1,
const Vector3D &  c2,
Real &  distSquared
)  const [inline]
 

Vector3D ProtoMol::VacuumBoundaryConditions::minimalDifference (  const Vector3D &  c1,
const Vector3D &  c2
)  const [inline]
 

Perform a minimal-image subtraction.

Vector3D ProtoMol::VacuumBoundaryConditions::minimalPosition (  const Vector3D &  c  )  const [inline]
 

Find the position in the basis/original cell/image.

Vector3D ProtoMol::VacuumBoundaryConditions::minimalTranslationDifference (  const Vector3D &  ,
const Vector3D & 
)  const [inline]
 

Find the lattice vector difference between two positions.

Vector3D ProtoMol::VacuumBoundaryConditions::minimalTranslationPosition (  const Vector3D &   )  const [inline]
 

Find the lattice translation relative to the original cell/image.

Vector3D ProtoMol::VacuumBoundaryConditions::origin (   )  const
 

origin of the minimal image

void ProtoMol::VacuumBoundaryConditions::set (  const Vector3D &  ,
const Vector3D &  ,
const Vector3D &  ,
const Vector3D & 
)  const [inline]
 

Set method for the dimensions of the (original) simulation box.

Member Data Documentation

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

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.