Molassembler  3.0.0
Molecule graph and conformer library
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Scine::Molassembler::Stereopermutators::Feasible Struct Reference

Data Structures

struct  Functor
 
struct  Unchecked
 

Public Types

Public types
using ConeAngleType = std::vector< boost::optional< DistanceGeometry::ValueBounds > >
 

Static Public Member Functions

Static functions
static bool linkPossiblyFeasible (const RankingInformation::Link &link, AtomIndex placement, const ConeAngleType &cones, const RankingInformation &ranking, Shapes::Shape shape, const SiteToShapeVertexMap &shapeVertexMap, const Graph &graph)
 Determine whether a link is possibly feasible. More...
 
static bool possiblyFeasible (const Stereopermutations::Stereopermutation &stereopermutation, AtomIndex placement, const RankingInformation::RankedSitesType &canonicalSites, const ConeAngleType &coneAngles, const RankingInformation &ranking, Shapes::Shape shape, const Graph &graph, std::vector< std::vector< SiteIndex >> siteGroups={})
 Determine whether a stereopermutation is possibly feasible. More...
 
static boost::optional< unsigned > findRotationallySuperposableAssignment (const Stereopermutations::Stereopermutation &permutation, Shapes::Shape shape, const Abstract &abstract, const std::vector< unsigned > &feasibles)
 Find a rotationally superposable assignment to a permutation.
 

Member Function Documentation

static bool Scine::Molassembler::Stereopermutators::Feasible::linkPossiblyFeasible ( const RankingInformation::Link link,
AtomIndex  placement,
const ConeAngleType &  cones,
const RankingInformation ranking,
Shapes::Shape  shape,
const SiteToShapeVertexMap shapeVertexMap,
const Graph graph 
)
static

Determine whether a link is possibly feasible.

Catches some obviously impossible links, but does not imply that the link is truly feasible if the test passes.

static bool Scine::Molassembler::Stereopermutators::Feasible::possiblyFeasible ( const Stereopermutations::Stereopermutation stereopermutation,
AtomIndex  placement,
const RankingInformation::RankedSitesType canonicalSites,
const ConeAngleType &  coneAngles,
const RankingInformation ranking,
Shapes::Shape  shape,
const Graph graph,
std::vector< std::vector< SiteIndex >>  siteGroups = {} 
)
static

Determine whether a stereopermutation is possibly feasible.

Catches some obviously impossible stereopermutations, but does not imply that the stereopermutation is truly feasibly if the test passes.

Complexity \(\Theta(L)\)


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