AvogadroLibs 1.98.1
Loading...
Searching...
No Matches
Static Public Member Functions | List of all members
SpaceGroups Class Reference

The Spacegroups class stores basic data about crystal spacegroups. More...

#include <avogadro/core/spacegroups.h>

Static Public Member Functions

static unsigned short hallNumber (const std::string &spaceGroup)
 
static CrystalSystem crystalSystem (unsigned short hallNumber)
 
static unsigned short internationalNumber (unsigned short hallNumber)
 
static const char * schoenflies (unsigned short hallNumber)
 
static const char * hallSymbol (unsigned short hallNumber)
 
static const char * international (unsigned short hallNumber)
 
static const char * internationalFull (unsigned short hallNumber)
 
static const char * internationalShort (unsigned short hallNumber)
 
static const char * setting (unsigned short hallNumber)
 
static unsigned short transformsCount (unsigned short hallNumber)
 
static Array< Vector3 > getTransforms (unsigned short hallNumber, const Vector3 &v)
 
static void fillUnitCell (Molecule &mol, unsigned short hallNumber, double cartTol=1e-5, bool wrapToCell=true, bool allCopies=true)
 
static void reduceToAsymmetricUnit (Molecule &mol, unsigned short hallNumber, double cartTol=1e-5)
 

Detailed Description

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

Member Function Documentation

◆ hallNumber()

static unsigned short hallNumber ( const std::string &  spaceGroup)
static
Returns
The hall number of the matching space group string or 0 if not found

◆ crystalSystem()

static CrystalSystem crystalSystem ( unsigned short  hallNumber)
static
Returns
an enum representing the crystal system for a given hall number. If an invalid hall number is given, None will be returned.

◆ internationalNumber()

static unsigned short internationalNumber ( unsigned short  hallNumber)
static
Returns
the international number for a given hall number. If an invalid hall number is given, 0 will be returned.

◆ schoenflies()

static const char * schoenflies ( unsigned short  hallNumber)
static
Returns
the Schoenflies symbol for a given hall number. If an invalid hall number is given, an empty string will be returned.

◆ hallSymbol()

static const char * hallSymbol ( unsigned short  hallNumber)
static
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.

◆ international()

static const char * international ( unsigned short  hallNumber)
static
Returns
the international symbol for a given hall number. If an invalid hall number is given, an empty string will be returned.

◆ internationalFull()

static const char * internationalFull ( unsigned short  hallNumber)
static
Returns
the full international symbol for a given hall number. If an invalid hall number is given, an empty string will be returned.

◆ internationalShort()

static const char * internationalShort ( unsigned short  hallNumber)
static
Returns
the short international symbol for a given hall number. If an invalid hall number is given, an empty string will be returned.

◆ setting()

static const char * setting ( unsigned short  hallNumber)
static
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.

◆ transformsCount()

static unsigned short transformsCount ( unsigned short  hallNumber)
static
Returns
the number of transforms for a given hall number. If an invalid hall number is given, 0 will be returned.

◆ getTransforms()

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

◆ fillUnitCell()

static void fillUnitCell ( Molecule mol,
unsigned short  hallNumber,
double  cartTol = 1e-5,
bool  wrapToCell = true,
bool  allCopies = true 
)
static

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.

◆ reduceToAsymmetricUnit()

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

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.


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