SpaceGroup Class Reference

Handle crystallographic space group symmetry. More...

#include <openbabel/math/spacegroup.h>

List of all members.

Public Member Functions
	SpaceGroup ()
	~SpaceGroup ()
void	SetHMName (const char *name)
void	SetHMName (const std::string &name)
void	SetHallName (const char *name)
void	SetHallName (const std::string &name)
void	SetId (unsigned n)
void	AddTransform (const std::string &s)
const std::string &	GetHMName () const
const std::string &	GetHallName () const
unsigned	GetId () 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)

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Detailed Description

Handle crystallographic space group symmetry.

Since:

version 2.2

See also:

transform3d

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Constructor & Destructor Documentation

SpaceGroup

(

)

~SpaceGroup

(

)

---

Member Function Documentation

void SetHMName

(

const char *

name )

[inline]

void SetHMName

(

const std::string &

name )

[inline]

void SetHallName

(

const char *

name )

[inline]

void SetHallName

(

const std::string &

name )

[inline]

void SetId

(

unsigned

n )

[inline]

void AddTransform

(

const std::string &

s )

const std::string& GetHMName

(

)

const [inline]

const std::string& GetHallName

(

)

const [inline]

unsigned GetId

(

)

const [inline]

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

list< vector3 > Transform

(

const vector3 &

v )

const

Referenced by OBUnitCell::FillUnitCell().

transform3d const * BeginTransform

(

transform3dIterator &

i )

const

transform3d const * NextTransform

(

transform3dIterator &

i )

const

const SpaceGroup * GetSpaceGroup

(

char const *

name )

[static]

Referenced by OBUnitCell::SetSpaceGroup().

const SpaceGroup * GetSpaceGroup

(

const std::string &

name )

[static]

const SpaceGroup * GetSpaceGroup

(

unsigned

id )

[static]

const SpaceGroup * Find

(

SpaceGroup *

group )

[static]

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

bool operator==

(

const SpaceGroup &

sg )

const

int operator!=

(

const SpaceGroup &

other )

const [inline]

bool IsValid

(

)

const

Referenced by SpaceGroup::Find().

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

• spacegroup.h
• spacegroup.cpp