ShapeVertexMaps.h File Reference

Calculate shape position maps. More...

#include "Molassembler/RankingInformation.h"
#include "Molassembler/Temple/StrongIndexPermutation.h"
#include "Molassembler/Shapes/Data.h"

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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.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details.