Avogadro::Core::UnitCell

class UnitCell

The UnitCell class provides a representation of a crystal’s unit cell.

Unnamed Group

inline Vector3 aVector() const

The lattice vector in the unit cell. Units: Angstrom

inline Vector3 bVector() const

The lattice vector in the unit cell. Units: Angstrom

inline Vector3 cVector() const

The lattice vector in the unit cell. Units: Angstrom

inline void setAVector(const Vector3 &v)

The lattice vector in the unit cell. Units: Angstrom

inline void setBVector(const Vector3 &v)

The lattice vector in the unit cell. Units: Angstrom

inline void setCVector(const Vector3 &v)

The lattice vector in the unit cell. Units: Angstrom

Unnamed Group

inline Real a() const

The length of the lattice vector in the unit cell. Units: Angstrom

inline Real b() const

The length of the lattice vector in the unit cell. Units: Angstrom

inline Real c() const

The length of the lattice vector in the unit cell. Units: Angstrom

Unnamed Group

inline const Matrix3 &cellMatrix() const

The cell matrix with lattice vectors as columns. Units: Angstrom

inline void setCellMatrix(const Matrix3 &m)

The cell matrix with lattice vectors as columns. Units: Angstrom

Unnamed Group

inline Vector3 toFractional(const Vector3 &cart) const

Convert the cartesian coordinate cart to fractional (lattice) units.

inline void toFractional(const Vector3 &cart, Vector3 &frac) const

Convert the cartesian coordinate cart to fractional (lattice) units.

inline Vector3 toCartesian(const Vector3 &frac) const

Convert the fractional (lattice) coordinate frac to cartesian units.

inline void toCartesian(const Vector3 &frac, Vector3 &cart) const

Convert the cartesian coordinate cart to fractional (lattice) units.

Unnamed Group

inline Vector3 wrapFractional(const Vector3 &frac) const

Adjust the fractional (lattice) coordinate frac so that it lies within the unit cell.

inline void wrapFractional(const Vector3 &frac, Vector3 &wrapped) const

Adjust the fractional (lattice) coordinate frac so that it lies within the unit cell.

Unnamed Group

inline Vector3 wrapCartesian(const Vector3 &cart) const

Adjust the cartesian coordinate cart so that it lies within the unit cell.

inline void wrapCartesian(const Vector3 &cart, Vector3 &wrapped) const

Adjust the cartesian coordinate cart so that it lies within the unit cell.

Public Functions

inline UnitCell()

inline UnitCell(Real a, Real b, Real c, Real alpha, Real beta, Real gamma)

inline UnitCell(const Vector3 &a, const Vector3 &b, const Vector3 &c)

inline explicit UnitCell(const Matrix3 &cellMatrix)

inline UnitCell(const UnitCell &other)

~UnitCell() = default

inline UnitCell &operator=(UnitCell other)

inline Real alpha() const

The angle (radians) between the ‘b’ and ‘c’ lattice vectors.

inline Real beta() const

The angle (radians) between the ‘c’ and ‘a’ lattice vectors.

inline Real gamma() const

The angle (radians) between the ‘a’ and ‘b’ lattice vectors.

void setCellParameters(Real a, Real b, Real c, Real alpha, Real beta, Real gamma)

Set the cell parameters defining the unit cell. a, b, and c are in Angstrom, alpha, beta, and gamma are in radians.

inline Real volume() const

The volume of the unit cell in cubic Angstroms.

inline Vector3 imageOffset(int i, int j, int k) const

Returns:

A vector pointing to the origin of the translational image that is i images in the a() direction, j images in the b() direction, and k images in the c() direction.

inline const Matrix3 &fractionalMatrix() const

The matrix used to convert cartesian to fractional coordinates.

inline void setFractionalMatrix(const Matrix3 &m)

inline Vector3 minimumImage(const Vector3 &v) const

Find the minimum image of a Cartesian vector v. A minimum image has all fractional coordinates between -0.5 and 0.5

inline Real distance(const Vector3 &v1, const Vector3 &v2) const

Find the shortest distance between vectors v1 and v2.

inline Real distanceSquared(const Vector3 &v1, const Vector3 &v2) const

inline bool isRegular() const

Public Static Functions

static inline Vector3 minimumImageFractional(const Vector3 &v)

Find the minimum fractional image of a fractional vector v. A minimum image has all fractional coordinates between -0.5 and 0.5.

static bool isRegular(const Matrix3 &m)

Returns:

if m is regular, i.e. its determinant is nonzero

Friends

friend void swap(UnitCell &lhs, UnitCell &rhs)