Molassembler  3.0.0
Molecule graph and conformer library
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AbstractPermutations.h
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1 
8 #ifndef INCLUDE_MOLASSEMBLER_STEREOPERMUTATIONS_ABSTRACT_PERMUTATIONS_H
9 #define INCLUDE_MOLASSEMBLER_STEREOPERMUTATIONS_ABSTRACT_PERMUTATIONS_H
10 
13 
14 namespace Scine {
15 namespace Molassembler {
16 
18 namespace Stereopermutators {
19 
24 struct Abstract {
27 
43  );
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63  );
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81  const std::vector<RankingInformation::Link>& rankingLinks,
82  const RankingInformation::RankedSitesType& canonicalSites
83  );
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92  const RankingInformation::RankedSitesType& canonicalSites,
93  const Stereopermutations::Stereopermutation::Occupation& canonicalOccupation,
95  );
97 
101  Abstract() = default;
102 
113  Abstract(
114  const RankingInformation& ranking,
116  );
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123 
126 
129 
133 };
134 
135 } // namespace Stereopermutators
136 } // namespace Molassembler
137 } // namespace Scine
138 
139 
140 #endif
static Stereopermutations::Stereopermutation::OrderedLinks selfReferentialTransform(const std::vector< RankingInformation::Link > &rankingLinks, const RankingInformation::RankedSitesType &canonicalSites)
Make site-index based links shape-vertex self-referential.
static RankingInformation::RankedSitesType canonicalize(RankingInformation::RankedSitesType rankedSites)
Stably re-sort ranked site indices in decreasing set size.
Manipulations of stereopermutations with shapes.
Ranking data of substituents around a central vertex.
Definition: RankingInformation.h:23
static Stereopermutations::Stereopermutation::Occupation transferToOccupation(const RankingInformation::RankedSitesType &canonicalSites)
Condense site ranking information into abstract rank indices for symbolic computation.
ShapeResult shape(const PositionCollection &normalizedPositions, Shape shape)
Forwarding function to calculate the continuous shape measure.
Stereopermutations::Stereopermutation::OrderedLinks selfReferentialLinks
Self-referential representation of links.
Definition: AbstractPermutations.h:128
RankingInformation::RankedSitesType canonicalSites
Stably resorted (by set size) site ranking.
Definition: AbstractPermutations.h:122
Stereopermutations::Uniques permutations
Vector of rotationally unique stereopermutations with associated weights.
Definition: AbstractPermutations.h:131
Class to compute the set of abstract permutations from ranking and shape.
Definition: AbstractPermutations.h:24
Shape
Enumeration of all contained symmetry names.
Definition: Shapes.h:28
Calculate shape position maps.
std::vector< Link > OrderedLinks
Unordered type, but kept ordered by member functions.
Definition: Stereopermutation.h:47
static Stereopermutations::Stereopermutation::Occupation makeOccupation(const RankingInformation::RankedSitesType &canonicalSites, const Stereopermutations::Stereopermutation::Occupation &canonicalOccupation, const Temple::StrongIndexPermutation< Shapes::Vertex, SiteIndex > &sitesAtShapeVertices)
Generates the reduced character representation of sites at their current shape positions.
Abstract()=default
Empty initializer, all data members are nulled.
Stereopermutations::Stereopermutation::Occupation occupation
Abstract representation of bonding case.
Definition: AbstractPermutations.h:125
NestedList< SiteIndex > RankedSitesType
Ascending ordered list of binding site indices (sub-list site indices equal)
Definition: RankingInformation.h:40