occ::crystal::HKL Struct Reference

A struct representing a lattice vector triplet (h, k, l) in a crystal lattice. More...

#include <hkl.h>

Public Member Functions
double	d (const Mat3 &lattice) const
	Calculates the magnitude of the lattice vector represented by this HKL object.
Vec3	vector () const
bool	operator== (const HKL &rhs) const
HKL	operator- (const HKL &rhs) const
bool	operator< (const HKL &rhs) const
bool	operator> (const HKL &rhs) const
HKL	operator+ (const HKL &rhs) const
HKL &	operator+= (const HKL &rhs)
HKL &	operator-= (const HKL &rhs)

Static Public Member Functions
static HKL	maximum ()
	The maximum representable HKL structure.
static HKL	minimum ()
	The minimum representable HKL structure.
static HKL	floor (const Vec3 &vec, double tolerance=1e-8)
static HKL	ceil (const Vec3 &vec)
static HKL	from_vector (const Vec3 &vec)

Public Attributes
int	h {0}
int	k {0}
int	l {0}

Detailed Description

A struct representing a lattice vector triplet (h, k, l) in a crystal lattice.

The HKL struct is used to represent a triplet of integers (h, k, l) that defines a lattice vector in a crystal lattice. The triplet is typically used to index the reciprocal lattice of the crystal lattice, with h, k, and l being the Miller indices of the lattice vector in the reciprocal lattice.

The HKL struct provides methods to calculate the magnitude of the lattice vector using the lattice parameters of the crystal lattice, and to compare HKL objects using the magnitude of the lattice vectors.

Member Function Documentation

ceil()

static HKL occ::crystal::HKL::ceil ( const Vec3 &  vec )

static

d()

double occ::crystal::HKL::d

(

const Mat3 &

lattice

)

const

Calculates the magnitude of the lattice vector represented by this HKL object.

The magnitude of the lattice vector is calculated using the lattice parameters of the crystal lattice, as follows:

\[ d = \sqrt{h^2 a^2 + k^2 b^2 + l^2 c^2 + 2 hk ab \cos \gamma + 2 hl ac \cos \beta + 2 kl bc \cos \alpha} \]

where (h, k, l) are the Miller indices of the lattice vector, and (a, b, c) and ( \(\alpha\), \(\beta\), \(\gamma\)) are the lattice parameters of the crystal lattice.

Parameters

lattice

The lattice parameters of the crystal lattice, represented as a 3x3 matrix. The matrix must have the lattice vectors as columns, in the order (a, b, c).

Returns

The magnitude of the lattice vector represented by this HKL object, as a floating-point value.

floor()

static HKL occ::crystal::HKL::floor ( const Vec3 &  vec, double  tolerance = 1e-8  )

static

from_vector()

static HKL occ::crystal::HKL::from_vector ( const Vec3 &  vec )

static

maximum()

static HKL occ::crystal::HKL::maximum ( )

inlinestatic

The maximum representable HKL structure.

minimum()

static HKL occ::crystal::HKL::minimum ( )

inlinestatic

The minimum representable HKL structure.

operator+()

HKL occ::crystal::HKL::operator+ ( const HKL &  rhs ) const

inline

operator+=()

HKL & occ::crystal::HKL::operator+= ( const HKL &  rhs )

inline

operator-()

HKL occ::crystal::HKL::operator- ( const HKL &  rhs ) const

inline

operator-=()

HKL & occ::crystal::HKL::operator-= ( const HKL &  rhs )

inline

operator<()

bool occ::crystal::HKL::operator< ( const HKL &  rhs ) const

inline

operator==()

bool occ::crystal::HKL::operator== ( const HKL &  rhs ) const

inline

operator>()

bool occ::crystal::HKL::operator> ( const HKL &  rhs ) const

inline

vector()

Vec3 occ::crystal::HKL::vector

(

)

const

Member Data Documentation

h

int occ::crystal::HKL::h {0}

k

int occ::crystal::HKL::k {0}

l

int occ::crystal::HKL::l {0}

---

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

• /home/runner/work/occ/occ/include/occ/crystal/hkl.h