Scine::MolecularMechanics::IndexedStructuralTopologyCreator Class Reference

Class that creates an IndexedStructuralTopology based on the connectivity of a molecular system. More...

#include <IndexedStructuralTopologyCreator.h>

Collaboration diagram for Scine::MolecularMechanics::IndexedStructuralTopologyCreator:

Public Member Functions
	IndexedStructuralTopologyCreator (const std::vector< std::list< int >> &listsOfNeighbors)
	Constructor taking as parameter a list of neighbors for each atom.
IndexedStructuralTopology	calculateIndexedStructuralTopology () const
	Function generating an IndexedStructuralTopology and returning it.
void	addHydrogenBondsToIndexedStructuralTopology (IndexedStructuralTopology &topology, const Utils::AtomCollection &structure) const
	Function adding hydrogen bonds to the IndexedStructuralTopology that is given as an argument.

Detailed Description

Class that creates an IndexedStructuralTopology based on the connectivity of a molecular system.

It finds bonds, angles, dihedrals, etc. in a molecular system. Terms are added with no duplication. It does not determine atom types.

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The documentation for this class was generated from the following files:

• src/Swoose/Swoose/MolecularMechanics/Topology/IndexedStructuralTopologyCreator.h
• src/Swoose/Swoose/MolecularMechanics/Topology/IndexedStructuralTopologyCreator.cpp