Scine::Molassembler::Shapes::Data::CappedOctahedron Struct Reference

A capped octahedron shape. More...

#include <Data.h>

Static Public Member Functions
static constexpr double	angleFunction (const unsigned a, const unsigned b)

Static Public Attributes
static constexpr Shape	shape = Shape::CappedOctahedron
static constexpr PointGroup	pointGroup = PointGroup::C3v
static constexpr unsigned	size = 7
static constexpr char	stringName [] = "capped octahedron"
static constexpr std::array < Temple::Vector, 7 >	coordinates
static constexpr auto	angleLookupTable
static constexpr std::array < std::array< unsigned, 7 >, 1 >	rotations
static constexpr std::array < std::array< unsigned, 4 >, 2 >	tetrahedra
static constexpr std::array < unsigned, 7 >	mirror {{0, 3, 2, 1, 6, 5, 4}}

Detailed Description

A capped octahedron shape.

This is a gyroelongated triangular pyramid, or alternatively a "capped triangular antiprism", depending on whatever helps you visualize it.

Field Documentation

constexpr auto Scine::Molassembler::Shapes::Data::CappedOctahedron::angleLookupTable

static

Initial value:

= Temple::makeUpperTriangularMatrix(
    Detail::makeArray<size>(coordinates)
  )

constexpr std::array<Temple::Vector, 7> Scine::Molassembler::Shapes::Data::CappedOctahedron::coordinates

static

Initial value:

{{
    { 0.000000,  0.000000,  1.000000},
    { 0.957729,  0.000000,  0.287673},
    {-0.478864,  0.829418,  0.287673},
    {-0.478864, -0.829418,  0.287673},
    { 0.389831,  0.675207, -0.626200},
    {-0.779662,  0.000000, -0.626200},
    { 0.389831, -0.675207, -0.626200}
  }}

Spherized [V(CO)7]+ in C3v (find local minimium of Thomson potential)

from Jay W. Dicke, Nathan J. Stibrich, Henry F. Schaefer, V(CO)7+: A capped octahedral structure completes the 18-electron rule, Chemical Physics Letters, Volume 456, Issues 1–3, 2008.

constexpr std::array< std::array<unsigned, 7>, 1 > Scine::Molassembler::Shapes::Data::CappedOctahedron::rotations

static

Initial value:

{{
    {{0, 3, 1, 2, 6, 4, 5}} 
  }}

constexpr std::array< std::array<unsigned, 4>, 2 > Scine::Molassembler::Shapes::Data::CappedOctahedron::tetrahedra

static

Initial value:

{{
    {{0, 1, 2, 3}},
    {{0, 4, 5, 6}}
  }}

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

• Molassembler/Shapes/constexpr/Data.h