Molassembler  1.0.0
Molecule graph and conformer library
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Scine::Molassembler::Stereopermutations::Composite::PermutationGenerator Struct Reference

Public Member Functions

 PermutationGenerator (Temple::OrderedPair< OrientationState > orientations)
 
double dihedral (const Shapes::Vertex firstVertex, const Shapes::Vertex secondVertex) const
 
Permutation align (const Shapes::Vertex firstVertex, const Shapes::Vertex secondVertex, Alignment alignment)
 
PermutationsList generateEclipsedOrStaggered (Alignment alignment, double deduplicationDegrees)
 
PermutationsList generate (Alignment alignment, double deduplicationDegrees=15)
 

Static Public Member Functions

static bool isDuplicate (Permutation permutation, const PermutationsList &permutations, double degrees)
 
static PermutationsList deduplicate (PermutationsList permutations, double degrees)
 

Data Fields

Members
Temple::OrderedPair
< OrientationState
orientations
 
std::pair< Shapes::Permutation,
Shapes::Permutation
reversionMappings
 
std::pair< AngleGroup, AngleGroupangleGroups
 
std::pair< Eigen::MatrixXd,
Eigen::MatrixXd > 
coordinates
 

The documentation for this struct was generated from the following file: