Scine::MolecularMechanics::GaffPotentialTermsGenerator Class Reference

This class creates the actual potential terms that are employed during a GAFF molecular mechanics calculation. It combines information about structure (bonds, angles, etc), atom types and parameters in order to do so. More...

#include <GaffPotentialTermsGenerator.h>

Collaboration diagram for Scine::MolecularMechanics::GaffPotentialTermsGenerator:

Public Member Functions
	GaffPotentialTermsGenerator (int nAtoms, const AtomTypesHolder &atomTypes, const IndexedStructuralTopology &topology, const GaffParameters &parameters, const Utils::PositionCollection &positions, Core::Log &log)
	Constructor. More...
std::vector< BondedTerm >	getBondedTerms ()
	Getter for bonded terms.
std::vector< AngleTerm >	getAngleTerms ()
	Getter for angle terms.
std::vector< DihedralTerm >	getDihedralTerms ()
	Getter for dihedral terms.
std::vector< DihedralTerm >	getImproperDihedralTerms ()
	Getter for improper dihedral terms. In GAFF, an improper dihedral is treated as a normal dihedral.

Detailed Description

This class creates the actual potential terms that are employed during a GAFF molecular mechanics calculation. It combines information about structure (bonds, angles, etc), atom types and parameters in order to do so.

Constructor & Destructor Documentation

Scine::MolecularMechanics::GaffPotentialTermsGenerator::GaffPotentialTermsGenerator	(	int	nAtoms,
		const AtomTypesHolder &	atomTypes,
		const IndexedStructuralTopology &	topology,
		const GaffParameters &	parameters,
		const Utils::PositionCollection &	positions,
		Core::Log &	log
	)

Constructor.

Parameters

nAtoms	Number of atoms in the system.
atomTypes	The atom types.
topology	The topology.
parameters	The parameters of GAFF.
log	The logger.

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

• src/Swoose/Swoose/MolecularMechanics/GAFF/GaffPotentialTermsGenerator.h
• src/Swoose/Swoose/MolecularMechanics/GAFF/GaffPotentialTermsGenerator.cpp