OpenBabel::OBUnitCell

OBUnitCell Class Reference

Used for storing information about periodic boundary conditions with conversion to/from translation vectors and (a, b, c, alpha, beta, gamma). More...

#include <generic.h>

Inheritance diagram for OBUnitCell:

Inheritance graph
[legend]
List of all members.

Public Member Functions

 OBUnitCell ()
 OBUnitCell (const OBUnitCell &)
 ~OBUnitCell ()
OBUnitCell & operator= (const OBUnitCell &)
void SetData (const double a, const double b, const double c, const double alpha, const double beta, const double gamma)
void SetData (const vector3 v1, const vector3 v2, const vector3 v3)
 Implements blue-obelisk:convertCartesianIntoNotionalCoordinates.
void SetOffset (const vector3 v1)
void SetSpaceGroup (const std::string sg)
double GetA ()
double GetB ()
double GetC ()
double GetAlpha ()
double GetBeta ()
double GetGamma ()
vector3 GetOffset ()
const std::string GetSpaceGroup ()
std::vector< vector3 > GetCellVectors ()
 Implements blue-obelisk:convertNotionalIntoCartesianCoordinates.
matrix3x3 GetCellMatrix ()
 
Returns:
v1, v2, v3 cell vectors as a 3x3 matrix

matrix3x3 GetOrthoMatrix ()
 Implements blue-obelisk:calculateOrthogonalisationMatrix.
matrix3x3 GetFractionalMatrix ()
 
Returns:
The fractionalization matrix, used for converting from Cartesian to fractional coords.

void SetAttribute (const std::string &v)
virtual const std::string & GetAttribute () const
unsigned int GetDataType () const

Protected Attributes

double _a
double _b
double _c
double _alpha
double _beta
double _gamma
vector3 _offset
 offset for origin
vector3 _v1
vector3 _v2
vector3 _v3
 translation vectors
std::string _spaceGroup
std::string _attr
 attribute tag (e.g., "UnitCell", "Comment" or "Author")
unsigned int _type
 attribute type -- declared for each subclass

Detailed Description

Used for storing information about periodic boundary conditions with conversion to/from translation vectors and (a, b, c, alpha, beta, gamma).

Constructor & Destructor Documentation

OBUnitCell (  ) 

OBUnitCell ( const OBUnitCell &   ) 

~OBUnitCell (  )  [inline]

Member Function Documentation

OBUnitCell & operator= ( const OBUnitCell &   ) 

void SetData ( const double  a,
const double  b,
const double  c,
const double  alpha,
const double  beta,
const double  gamma 
) [inline]

void SetData ( const vector3  v1,
const vector3  v2,
const vector3  v3 
)

Implements blue-obelisk:convertCartesianIntoNotionalCoordinates.

void SetOffset ( const vector3  v1  )  [inline]

void SetSpaceGroup ( const std::string  sg  )  [inline]

Set the space group symbol for this unit cell. Does not create an OBSymmetryData entry or attempt to convert between different symbol notations

double GetA (  )  [inline]

double GetB (  )  [inline]

double GetC (  )  [inline]

double GetAlpha (  )  [inline]

double GetBeta (  )  [inline]

double GetGamma (  )  [inline]

vector3 GetOffset (  )  [inline]

const std::string GetSpaceGroup (  )  [inline]

vector< vector3 > GetCellVectors (  ) 

Implements blue-obelisk:convertNotionalIntoCartesianCoordinates.

matrix3x3 GetCellMatrix (  ) 

Returns:
v1, v2, v3 cell vectors as a 3x3 matrix

matrix3x3 GetOrthoMatrix (  ) 

Implements blue-obelisk:calculateOrthogonalisationMatrix.

matrix3x3 GetFractionalMatrix (  ) 

Returns:
The fractionalization matrix, used for converting from Cartesian to fractional coords.

Matrix to convert from Cartesian to fractional Implements blue-obelisk:convertCartesianIntoFractionalCoordinates

void SetAttribute ( const std::string &  v  )  [inline, inherited]

virtual const std::string& GetAttribute (  )  const [inline, virtual, inherited]

unsigned int GetDataType (  )  const [inline, inherited]

Member Data Documentation

double _a [protected]

double _b [protected]

double _c [protected]

double _alpha [protected]

double _beta [protected]

double _gamma [protected]

vector3 _offset [protected]

offset for origin

vector3 _v1 [protected]

vector3 _v2 [protected]

vector3 _v3 [protected]

translation vectors

std::string _spaceGroup [protected]

std::string _attr [protected, inherited]

attribute tag (e.g., "UnitCell", "Comment" or "Author")

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

The documentation for this class was generated from the following files: