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)

Detailed Description

Handle crystallographic space group symmetry.

Since:
version 2.2
See also:
transform3d

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 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().

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