Molassembler  1.0.0
Molecule graph and conformer library
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ShapeVertexMaps.h
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1 
8 #ifndef INCLUDE_MOLASSEMBLER_STEREOPERMUTATORS_SYMMETRY_POSITION_MAPS_H
9 #define INCLUDE_MOLASSEMBLER_STEREOPERMUTATORS_SYMMETRY_POSITION_MAPS_H
10 
12 
15 
16 namespace Scine {
17 namespace Molassembler {
18 namespace Stereopermutations {
19 class Stereopermutation;
20 } // namespace Stereopermutations
21 
22 using SiteToShapeVertexMap = Temple::StrongIndexFlatMap<SiteIndex, Shapes::Vertex>;
23 
37 SiteToShapeVertexMap siteToShapeVertexMap(
38  const Stereopermutations::Stereopermutation& stereopermutation,
39  const RankingInformation::RankedSitesType& canonicalSites,
40  const std::vector<RankingInformation::Link>& siteLinks
41 );
42 
54 Temple::StrongIndexFlatMap<Shapes::Vertex, SiteIndex> shapeVertexToSiteIndexMap(
55  const Stereopermutations::Stereopermutation& stereopermutation,
56  const RankingInformation::RankedSitesType& canonicalSites,
57  const std::vector<RankingInformation::Link>& siteLinks
58 );
59 
60 Stereopermutations::Stereopermutation stereopermutationFromSiteToShapeVertexMap(
61  const SiteToShapeVertexMap& siteToShapeVertexMap,
62  const std::vector<RankingInformation::Link>& links,
63  const RankingInformation::RankedSitesType& canonicalSites
64 );
65 
66 } // namespace Molassembler
67 } // namespace Scine
68 
69 #endif
std::vector< RankingInformation::Link > siteLinks(const PrivateGraph &graph, const AtomStereopermutator &stereopermutatorA, const AtomStereopermutator &stereopermutatorB)
Find links between two adjacent stereopermutators, returns unordered links.
SiteToShapeVertexMap siteToShapeVertexMap(const Stereopermutations::Stereopermutation &stereopermutation, const RankingInformation::RankedSitesType &canonicalSites, const std::vector< RankingInformation::Link > &siteLinks)
Generates a flat mapping from site indices to shape vertices.
Centralizes basic shape data in runtime types.
Temple::StrongIndexFlatMap< Shapes::Vertex, SiteIndex > 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.
Data struct storing results of ranking and local graph algorithms.
Class for flat maps between strong indices.
NestedList< SiteIndex > RankedSitesType
Ascending ordered list of binding site indices (sub-list site indices equal)
Definition: RankingInformation.h:40