ExplicitBoundsGraph.h File Reference

Fast shortest paths graph for triangle inequalities. More...

#include "boost/graph/adjacency_list.hpp"
#include "Eigen/Core"
#include "Utils/Geometry/ElementInfo.h"
#include "Molassembler/DistanceGeometry/ValueBounds.h"
#include "Molassembler/Conformers.h"

Include dependency graph for ExplicitBoundsGraph.h:

Go to the source code of this file.

Data Structures
class	Scine::Molassembler::DistanceGeometry::ExplicitBoundsGraph
	BGL wrapper to help with distance bounds smoothing. 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

Fast shortest paths graph for triangle inequalities.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details.

Declaration of a graph class that aids in the determination of triangle inequality limit distance bounds and the generation of a distance matrix from a list of atom-index pairwise distance bounds.