ImplicitBoundsGraph.h File Reference

Space-efficient shortest paths graph for triangle inequalities. More...

#include "boost/property_map/property_map.hpp"
#include "Eigen/Core"
#include "Utils/Geometry/ElementTypes.h"
#include "Molassembler/DistanceGeometry/ValueBounds.h"
#include "Molassembler/Conformers.h"
#include <array>
#include <map>
#include <tuple>

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Data Structures
class	Scine::Molassembler::DistanceGeometry::ImplicitBoundsGraph
	Simulates a graph from which triangle inequality bounds can be calculated by shortest-paths. More...
struct	Scine::Molassembler::DistanceGeometry::ImplicitBoundsGraph::EdgeWeightMap
	A helper struct permitting read-access to an edge weight via an edge descriptor. More...
struct	Scine::Molassembler::DistanceGeometry::ImplicitBoundsGraph::VertexIndexMap
	A helper struct to turn vertex descriptors into numeric indices. More...
class	Scine::Molassembler::DistanceGeometry::ImplicitBoundsGraph::vertex_iterator
	A random access iterator through all vertex descriptors of the graph. More...
class	Scine::Molassembler::DistanceGeometry::ImplicitBoundsGraph::edge_iterator
	An iterator to enumerate all edges in a graph. More...
class	Scine::Molassembler::DistanceGeometry::ImplicitBoundsGraph::in_group_edge_iterator
	An iterator to enumerate only edges to the same part of the graph from specific vertices. More...

Namespaces
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::Random
	Randomness source for the library.
	Scine::Molassembler::DistanceGeometry
	Distance geometry-related classes and functions.

Detailed Description

Space-efficient shortest paths graph for triangle inequalities.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. See LICENSE.txt for details. Declaration of a graph class that aids in the fast determination of triangle inequality limit distance bounds and the generation of a distance matrix from a list of atom-index pairwise distance bounds.