Handle crystallographic space group symmetry. More...

#include <openbabel/math/spacegroup.h>

Public Member Functions
	SpaceGroup ()
	~SpaceGroup ()
void	AddTransform (const std::string &s)
std::list< Vector >	Transform (Vector const &v) const
Transform3d const *	GetFirstTransform (std::list< Transform3d * >::const_iterator &i) const
Transform3d const *	GetNextTransform (std::list< Transform3d * >::const_iterator &i) const
void	RegisterSpaceGroup (int nb=0,...)
bool	operator== (const SpaceGroup &group) const
int	operator!= (const SpaceGroup &group) const
bool	IsValid () const
unsigned	GetTransformsNumber () const
void	SetHMName (std::string val)
std::string	GetHMName (void) const
std::string &	GetRefHMName (void)
void	SetHallName (std::string val)
std::string	GetHallName (void) const
std::string &	GetRefHallName (void)
void	SetId (unsigned val)
unsigned	GetId (void) const
unsigned &	GetRefId (void)
unsigned	GetCoordinateAlternative (void) const

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

Detailed Description

Handle crystallographic space group symmetry.

Since: version 0.12

See Also: transform3d

Definition at line 41 of file spacegroup.h.

Constructor & Destructor Documentation

gcu::SpaceGroup::SpaceGroup ( )

Constructs a new empty, and then invalid, SpaceGroup.

gcu::SpaceGroup::~SpaceGroup ( )

The desrtuctor. Destructs everything.

Member Function Documentation

void gcu::SpaceGroup::AddTransform ( const std::string & s )

Parameters

s	a string representing a transformation.

Adds the transformation described by s to the group. s can follow either the CIF convention (identity is "x,y,z") or the CML convention ("1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0")

static SpaceGroup const* gcu::SpaceGroup::Find ( SpaceGroup * group )

static

Parameters

group a space group.

Returns: a space group from the database identical to group if any.

gcu::SpaceGroup::GetCoordinateAlternative ( void ) const

inline

Returns the coordinate system code for groups for which it is meaningful or 0 for other groups.

Definition at line 200 of file spacegroup.h.

Transform3d const* gcu::SpaceGroup::GetFirstTransform ( std::list< Transform3d * >::const_iterator & i ) const

Parameters

i	an uninitialized iterator.

Initializes the iterator and retrieves the fist Transform3d in the group.

Returns: the first Transform3d.

gcu::SpaceGroup::GetHallName ( void ) const

inline

Returns: the Hall name for the group.

Definition at line 183 of file spacegroup.h.

gcu::SpaceGroup::GetHMName ( void ) const

inline

Returns: the Hermann-Mauguin name for the group.

Definition at line 171 of file spacegroup.h.

gcu::SpaceGroup::GetId ( void ) const

inline

Returns: the crystallographic group identifier.

Definition at line 195 of file spacegroup.h.

Transform3d const* gcu::SpaceGroup::GetNextTransform ( std::list< Transform3d * >::const_iterator & i ) const

Parameters

i	an iterator, initialized by GetFirstTransform()

Returns: the next Transform3d.

gcu::SpaceGroup::GetRefHallName ( void )

inline

Returns: the Hall name for the group as a reference.

Definition at line 183 of file spacegroup.h.

gcu::SpaceGroup::GetRefHMName ( void )

inline

Returns: the Hermann-Mauguin name for the group as a reference.

Definition at line 171 of file spacegroup.h.

gcu::SpaceGroup::GetRefId ( void )

inline

Returns: the crystallographic group identifier as a reference.

Definition at line 195 of file spacegroup.h.

static SpaceGroup const* gcu::SpaceGroup::GetSpaceGroup ( char const * name )

static

Parameters

name	a group name.

Retrieves the group corresopnding to name, which can be in Hermann-Mauguin or Hall convention with spaces between the groups such as "P 63/m c m" or "-P 6c 2".

Returns: the found SpaceGroup if any.

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

static

Parameters

name	a group name.

Retrieves the group corresopnding to name, which can be in Hermann-Mauguin or Hall convention with spaces between the groups such as "P 63/m c m" or "-P 6c 2".

Returns: the found SpaceGroup if any.

static SpaceGroup const* gcu::SpaceGroup::GetSpaceGroup ( unsigned id )

static

Parameters

id	a space group conventional identifier (between 1 and 230).

Returns: a SpaceGroup corresponding to the identifier.

static std::list<SpaceGroup const *>& gcu::SpaceGroup::GetSpaceGroups ( unsigned id )

static

Parameters

id	a space group conventional identifier (between 1 and 230).

Returns: a list of all group variants corresponding to the identifier.

unsigned gcu::SpaceGroup::GetTransformsNumber ( ) const

inline

Returns: the number of transformations in the group definition.

Definition at line 155 of file spacegroup.h.

bool gcu::SpaceGroup::IsValid ( ) const

Returns: true if the group definition is valid.

int gcu::SpaceGroup::operator!= ( const SpaceGroup & group ) const

inline

Parameters

group a SpaceGroup.

Inequality operator.

Returns: true if the groups are different.

Definition at line 147 of file spacegroup.h.

bool gcu::SpaceGroup::operator== ( const SpaceGroup & group ) const

Parameters

group a SpaceGroup.

Equality operator.

Returns: true if the groups are identical, that is have the same list of transformations.

void gcu::SpaceGroup::RegisterSpaceGroup	(	int	nb = `0`,
			...
	)

Parameters

nb	a number of names

Use it if the space group is unknown (might happen if no database has been loaded or if the HM name is not usual). nb is the number of optional alternative names known for the space group. It must be followed by these names.

gcu::SpaceGroup::SetHallName ( std::string name )

inline

Parameters

name	the Hall name.

Sets the Hall name for the group.

Definition at line 183 of file spacegroup.h.

gcu::SpaceGroup::SetHMName ( std::string name )

inline

Parameters

name	the Hermann-Maugin name.

Sets the Hermann-Mauguin name for the group.

Definition at line 171 of file spacegroup.h.

gcu::SpaceGroup::SetId ( unsigned id )

inline

Parameters

id	a crystallographic group identifier.

Sets the crystallographic group identifier.

Definition at line 195 of file spacegroup.h.

std::list<Vector> gcu::SpaceGroup::Transform ( Vector const & v ) const

Parameters

v a Vector.

Evaluates the list of the effect of each transform in the group on v and eliminates duplicates.

Returns: the list of the images of v.

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

spacegroup.h

Public Member Functions

Static Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation