occ::crystal::Surface Class Reference

Represents and analyzes a crystal surface defined by Miller indices. More...

#include <surface.h>

Public Member Functions
	Surface (const HKL &, const Crystal &)
	Construct a surface from Miller indices and crystal.
double	depth () const
double	d () const
void	print () const
Vec3	normal_vector () const
	Get the surface normal vector.
const auto &	hkl () const
const auto &	depth_vector () const
const auto &	a_vector () const
const auto &	b_vector () const
double	area () const
Vec3	dipole () const
Mat3	basis_matrix (double depth_scale=1.0) const
std::vector< Molecule >	find_molecule_cell_translations (const std::vector< Molecule > &unit_cell_mols, double depth, double cut_offset=0.0)
SurfaceCutResult	count_crystal_dimers_cut_by_surface (const CrystalDimers &, double cut_offset=0.0)
std::vector< double >	possible_cuts (Eigen::Ref< const Mat3N > unique_positions, double epsilon=1e-6) const

Static Public Member Functions
static bool	check_systematic_absence (const Crystal &, const HKL &)
static bool	faces_are_equivalent (const Crystal &, const HKL &, const HKL &)

Detailed Description

Represents and analyzes a crystal surface defined by Miller indices.

Constructor & Destructor Documentation

Surface()

occ::crystal::Surface::Surface	(	const HKL &	,
		const Crystal &
	)

Construct a surface from Miller indices and crystal.

Parameters

hkl	Miller indices defining the surface
crystal	Reference crystal structure

Member Function Documentation

a_vector()

const auto & occ::crystal::Surface::a_vector ( ) const

inline

area()

double occ::crystal::Surface::area ( ) const

inline

b_vector()

const auto & occ::crystal::Surface::b_vector ( ) const

inline

basis_matrix()

Mat3 occ::crystal::Surface::basis_matrix

(

double

depth_scale = 1.0

)

const

check_systematic_absence()

static bool occ::crystal::Surface::check_systematic_absence ( const Crystal &  , const HKL &    )

static

count_crystal_dimers_cut_by_surface()

SurfaceCutResult occ::crystal::Surface::count_crystal_dimers_cut_by_surface	(	const CrystalDimers &	,
		double	cut_offset = 0.0
	)

d()

double occ::crystal::Surface::d

(

)

const

depth()

double occ::crystal::Surface::depth

(

)

const

depth_vector()

const auto & occ::crystal::Surface::depth_vector ( ) const

inline

dipole()

Vec3 occ::crystal::Surface::dipole

(

)

const

faces_are_equivalent()

static bool occ::crystal::Surface::faces_are_equivalent ( const Crystal &  , const HKL &  , const HKL &    )

static

find_molecule_cell_translations()

std::vector< Molecule > occ::crystal::Surface::find_molecule_cell_translations	(	const std::vector< Molecule > &	unit_cell_mols,
		double	depth,
		double	cut_offset = 0.0
	)

hkl()

const auto & occ::crystal::Surface::hkl ( ) const

inline

normal_vector()

Vec3 occ::crystal::Surface::normal_vector

(

)

const

Get the surface normal vector.

Returns

Vector perpendicular to the surface

possible_cuts()

std::vector< double > occ::crystal::Surface::possible_cuts	(	Eigen::Ref< const Mat3N >	unique_positions,
		double	epsilon = 1e-6
	)		const

print()

void occ::crystal::Surface::print

(

)

const

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

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