Results from analyzing a crystal surface cut. More...

#include <surface.h>

Public Types
using	DimerCounts = std::vector< std::vector< int > >

Public Member Functions
	SurfaceCutResult (const CrystalDimers &)
	Constructor initializing the result from crystal dimers.

double	total_above (const CrystalDimers &) const
	Calculate total dimer count above the surface.

double	total_below (const CrystalDimers &) const

double	total_slab (const CrystalDimers &) const

double	total_bulk (const CrystalDimers &) const

std::vector< std::vector< size_t > >	unique_counts_above (const CrystalDimers &) const

Public Attributes
std::vector< Molecule >	molecules

std::string	exyz

DimerCounts	above

DimerCounts	below

DimerCounts	slab

DimerCounts	bulk

double	depth_scale {1.0}

Mat3	basis

double	cut_offset {0.0}

Detailed Description

Results from analyzing a crystal surface cut.

Contains information about molecules and dimer counts in different regions relative to a surface cut, including those above, below, in the slab, and in the bulk.

Member Typedef Documentation

◆ DimerCounts

using occ::crystal::SurfaceCutResult::DimerCounts = std::vector<std::vector<int> >

Constructor & Destructor Documentation

◆ SurfaceCutResult()

occ::crystal::SurfaceCutResult::SurfaceCutResult ( const CrystalDimers & )

Constructor initializing the result from crystal dimers.

Parameters

dimers The crystal dimers to analyze

Member Function Documentation

◆ total_above()

double occ::crystal::SurfaceCutResult::total_above ( const CrystalDimers & ) const

Calculate total dimer count above the surface.

Parameters

dimers Reference crystal dimers

Returns: Total number of dimers above the surface

◆ total_below()

double occ::crystal::SurfaceCutResult::total_below ( const CrystalDimers & ) const

◆ total_bulk()

double occ::crystal::SurfaceCutResult::total_bulk ( const CrystalDimers & ) const

◆ total_slab()

double occ::crystal::SurfaceCutResult::total_slab ( const CrystalDimers & ) const

◆ unique_counts_above()

std::vector< std::vector< size_t > > occ::crystal::SurfaceCutResult::unique_counts_above ( const CrystalDimers & ) const

Member Data Documentation

◆ above

DimerCounts occ::crystal::SurfaceCutResult::above

◆ basis

Mat3 occ::crystal::SurfaceCutResult::basis

◆ below

DimerCounts occ::crystal::SurfaceCutResult::below

◆ bulk

DimerCounts occ::crystal::SurfaceCutResult::bulk

◆ cut_offset

double occ::crystal::SurfaceCutResult::cut_offset {0.0}

◆ depth_scale

double occ::crystal::SurfaceCutResult::depth_scale {1.0}

◆ exyz

std::string occ::crystal::SurfaceCutResult::exyz

◆ molecules

std::vector<Molecule> occ::crystal::SurfaceCutResult::molecules

◆ slab

DimerCounts occ::crystal::SurfaceCutResult::slab

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

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

Public Types

Public Member Functions

Public Attributes