Avogadro::Core::UnitCell#
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class UnitCell#
The UnitCell class provides a representation of a crystal’s unit cell.
Unnamed Group
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inline Vector3 aVector() const#
The lattice vector in the unit cell. Units: Angstrom
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inline Vector3 bVector() const#
The lattice vector in the unit cell. Units: Angstrom
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inline Vector3 cVector() const#
The lattice vector in the unit cell. Units: Angstrom
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inline void setAVector(const Vector3 &v)#
The lattice vector in the unit cell. Units: Angstrom
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inline void setBVector(const Vector3 &v)#
The lattice vector in the unit cell. Units: Angstrom
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inline void setCVector(const Vector3 &v)#
The lattice vector in the unit cell. Units: Angstrom
Unnamed Group
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inline Real a() const#
The length of the lattice vector in the unit cell. Units: Angstrom
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inline Real b() const#
The length of the lattice vector in the unit cell. Units: Angstrom
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inline Real c() const#
The length of the lattice vector in the unit cell. Units: Angstrom
Unnamed Group
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inline const Matrix3 &cellMatrix() const#
The cell matrix with lattice vectors as columns. Units: Angstrom
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inline void setCellMatrix(const Matrix3 &m)#
The cell matrix with lattice vectors as columns. Units: Angstrom
Unnamed Group
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inline Vector3 toFractional(const Vector3 &cart) const#
Convert the cartesian coordinate cart to fractional (lattice) units.
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inline void toFractional(const Vector3 &cart, Vector3 &frac) const#
Convert the cartesian coordinate cart to fractional (lattice) units.
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inline Vector3 toCartesian(const Vector3 &frac) const#
Convert the fractional (lattice) coordinate frac to cartesian units.
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inline void toCartesian(const Vector3 &frac, Vector3 &cart) const#
Convert the cartesian coordinate cart to fractional (lattice) units.
Unnamed Group
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inline Vector3 wrapFractional(const Vector3 &frac) const#
Adjust the fractional (lattice) coordinate frac so that it lies within the unit cell.
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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
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inline Vector3 wrapCartesian(const Vector3 &cart) const#
Adjust the cartesian coordinate cart so that it lies within the unit cell.
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inline void wrapCartesian(const Vector3 &cart, Vector3 &wrapped) const#
Adjust the cartesian coordinate cart so that it lies within the unit cell.
Public Functions
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inline UnitCell()#
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inline UnitCell(Real a, Real b, Real c, Real alpha, Real beta, Real gamma)#
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inline UnitCell(const Vector3 &a, const Vector3 &b, const Vector3 &c)#
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inline explicit UnitCell(const Matrix3 &cellMatrix)#
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~UnitCell() = default#
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inline Real alpha() const#
The angle (radians) between the ‘b’ and ‘c’ lattice vectors.
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inline Real beta() const#
The angle (radians) between the ‘c’ and ‘a’ lattice vectors.
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inline Real gamma() const#
The angle (radians) between the ‘a’ and ‘b’ lattice vectors.
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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.
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inline Real volume() const#
The volume of the unit cell in cubic Angstroms.
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inline Vector3 imageOffset(int i, int j, int k) const#
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inline const Matrix3 &fractionalMatrix() const#
The matrix used to convert cartesian to fractional coordinates.
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inline void setFractionalMatrix(const Matrix3 &m)#
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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
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inline Real distance(const Vector3 &v1, const Vector3 &v2) const#
Find the shortest distance between vectors v1 and v2.
Public Static Functions
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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.
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inline Vector3 aVector() const#