8 #ifndef INCLUDE_MOLASSEMBLER_STEREOPERMUTATIONS_ABSTRACT_PERMUTATIONS_H
9 #define INCLUDE_MOLASSEMBLER_STEREOPERMUTATIONS_ABSTRACT_PERMUTATIONS_H
15 namespace Molassembler {
18 namespace Stereopermutators {
81 const std::vector<RankingInformation::Link>& rankingLinks,
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.
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
Definition: Manipulation.h:70
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