Class Avogadro::Core::SpaceGroups#

class Avogadro::Core::SpaceGroups#

The Spacegroups class stores basic data about crystal spacegroups.

The spacegroups class gives a simple interface to basic data about crystal spacegroups. The data is generated from information in spglib.

Public Functions

SpaceGroups()#
~SpaceGroups()#

Public Static Functions

static unsigned short hallNumber(const std::string &spaceGroup)#
Returns

The hall number of the matching space group string or 0 if not found

static CrystalSystem crystalSystem(unsigned short hallNumber)#
Returns

an enum representing the crystal system for a given hall number. If an invalid hall number is given, None will be returned.

static unsigned short internationalNumber(unsigned short hallNumber)#
Returns

the international number for a given hall number. If an invalid hall number is given, 0 will be returned.

static const char *schoenflies(unsigned short hallNumber)#
Returns

the Schoenflies symbol for a given hall number. If an invalid hall number is given, an empty string will be returned.

static const char *hallSymbol(unsigned short hallNumber)#
Returns

the Hall symbol for a given hall number. ‘=’ is used instead of ‘”’. If an invalid hall number is given, an empty string will be returned.

static const char *international(unsigned short hallNumber)#
Returns

the international symbol for a given hall number. If an invalid hall number is given, an empty string will be returned.

static const char *internationalFull(unsigned short hallNumber)#
Returns

the full international symbol for a given hall number. If an invalid hall number is given, an empty string will be returned.

static const char *internationalShort(unsigned short hallNumber)#
Returns

the short international symbol for a given hall number. If an invalid hall number is given, an empty string will be returned.

static const char *setting(unsigned short hallNumber)#
Returns

the setting for a given hall number. If an invalid hall number is given, an empty string will be returned. An empty string may also be returned if there are no settings for this space group.

static unsigned short transformsCount(unsigned short hallNumber)#
Returns

the number of transforms for a given hall number. If an invalid hall number is given, 0 will be returned.

static Array<Vector3> getTransforms(unsigned short hallNumber, const Vector3 &v)#
Returns

an array of transforms for a given hall number and a vector v. The vector should be in fractional coordinates. If an invalid hall number is given, an empty array will be returned.

static void fillUnitCell(Molecule &mol, unsigned short hallNumber, double cartTol = 1e-5)#

Fill a crystal with atoms by using transforms from a hall number. Nothing will be done if the molecule does not have a unit cell. The cartesian tolerance is used to check if an atom is already present at that location. If there is another atom within that distance, the new atom will not be placed there.

static void reduceToAsymmetricUnit(Molecule &mol, unsigned short hallNumber, double cartTol = 1e-5)#

Reduce a cell to its asymmetric unit. Nothing will be done if the molecule does not have a unit cell. The cartesian tolerance is used to check if an atom is present at a location within the tolerance distance. If an atom is present, the atom gets removed.