SpaceGroup Class Reference

#include <openbabel/math/spacegroup.h>

Public Member Functions
	SpaceGroup ()
	~SpaceGroup ()
void	SetHMName (const char *name)
void	SetHallName (const char *name)
void	SetId (unsigned n)
void	AddTransform (const std::string &s)
const std::string &	GetHMName () const
const std::string &	GetHallName () const
unsigned	GetId () const
unsigned int	GetOriginAlternative () const
std::list< vector3 >	Transform (const vector3 &v) const
transform3d const *	BeginTransform (transform3dIterator &i) const
transform3d const *	NextTransform (transform3dIterator &i) const
void	RegisterSpaceGroup (int nb=0,...)
bool	operator== (const SpaceGroup &) const
int	operator!= (const SpaceGroup &other) const
bool	IsValid () const

Static Public Member Functions
static const SpaceGroup *	GetSpaceGroup (char const *name)
static const SpaceGroup *	GetSpaceGroup (const std::string &name)
static const SpaceGroup *	GetSpaceGroup (unsigned id)
static const SpaceGroup *	Find (SpaceGroup *group)

Public Attributes
const int	HEXAGONAL_ORIGIN

Detailed Description

Handle crystallographic space group symmetry.

Since

version 2.2

See also

transform3d

Constructor & Destructor Documentation

SpaceGroup()

SpaceGroup

(

)

~SpaceGroup()

~SpaceGroup

(

)

Member Function Documentation

SetHMName()

void SetHMName

(

const char *

name

)

SetHallName()

void SetHallName ( const char *  name )

inline

SetId()

void SetId ( unsigned  n )

inline

AddTransform()

void AddTransform

(

const std::string &

s

)

GetHMName()

const std::string& GetHMName ( ) const

inline

GetHallName()

const std::string& GetHallName ( ) const

inline

Referenced by SpaceGroup::Find().

GetId()

unsigned GetId ( ) const

inline

Referenced by SpaceGroup::Find(), OBUnitCell::GetLatticeType(), and OBUnitCell::GetSpaceGroupNumber().

GetOriginAlternative()

unsigned int GetOriginAlternative ( ) const

inline

Transform()

list< vector3 > Transform

(

const vector3 &

v

)

const

Referenced by OBUnitCell::FillUnitCell().

BeginTransform()

transform3d const * BeginTransform

(

transform3dIterator &

i

)

const

NextTransform()

transform3d const * NextTransform

(

transform3dIterator &

i

)

const

GetSpaceGroup() [1/3]

const SpaceGroup * GetSpaceGroup ( char const *  name )

static

Referenced by OBUnitCell::SetSpaceGroup().

GetSpaceGroup() [2/3]

const SpaceGroup * GetSpaceGroup ( const std::string &  name )

static

GetSpaceGroup() [3/3]

const SpaceGroup * GetSpaceGroup ( unsigned  id )

static

Find()

const SpaceGroup * Find ( SpaceGroup *  group )

static

RegisterSpaceGroup()

void RegisterSpaceGroup	(	int	nb = 0,
			...
	)

operator==()

bool operator==

(

const SpaceGroup &

sg

)

const

operator!=()

int operator!= ( const SpaceGroup &  other ) const

inline

IsValid()

bool IsValid

(

)

const

Referenced by SpaceGroup::Find().

Member Data Documentation

HEXAGONAL_ORIGIN

const int HEXAGONAL_ORIGIN

Referenced by SpaceGroup::SetHMName().

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

• spacegroup.h
• spacegroup.cpp