Molassembler  3.0.0
Molecule graph and conformer library
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ShapeVertexMaps.h File Reference

Calculate shape position maps. More...

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Namespaces

 Scine::Molassembler
 Central library namespace.
 
 Scine::Molassembler::Stereopermutations
 Data classes for permutational spatial arrangement modeling.
 

Typedefs

using Scine::Molassembler::SiteToShapeVertexMap = Temple::StrongIndexPermutation< SiteIndex, Shapes::Vertex >
 

Functions

SiteToShapeVertexMap Scine::Molassembler::siteToShapeVertexMap (const Stereopermutations::Stereopermutation &stereopermutation, const RankingInformation::RankedSitesType &canonicalSites, const std::vector< RankingInformation::Link > &siteLinks, std::vector< std::vector< SiteIndex >> siteGroups={}, std::vector< std::vector< Shapes::Vertex >> vertexGroups={})
 Generates a flat mapping from site indices to shape vertices. More...
 
Temple::StrongIndexPermutation
< Shapes::Vertex, SiteIndex > 
Scine::Molassembler::shapeVertexToSiteIndexMap (const Stereopermutations::Stereopermutation &stereopermutation, const RankingInformation::RankedSitesType &canonicalSites, const std::vector< RankingInformation::Link > &siteLinks)
 Generates a flat mapping from shape vertices to site indices. More...
 
Stereopermutations::Stereopermutation Scine::Molassembler::stereopermutationFromSiteToShapeVertexMap (const SiteToShapeVertexMap &siteToShapeVertexMap, const std::vector< RankingInformation::Link > &links, const RankingInformation::RankedSitesType &canonicalSites)
 

Detailed Description

Calculate shape position maps.