Scine::MolecularMechanics::SfamPotentialTermsGenerator Class Reference

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

#include <SfamPotentialTermsGenerator.h>

Collaboration diagram for Scine::MolecularMechanics::SfamPotentialTermsGenerator:

Public Member Functions
	SfamPotentialTermsGenerator (int nAtoms, const AtomTypesHolder &atomTypes, const IndexedStructuralTopology &topology, const SfamParameters &parameters, const Utils::PositionCollection &positions, const double &nonCovalentCutoffRadius, 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< ImproperDihedralTerm >	getImproperDihedralTerms ()
	Getter for improper dihedral terms.
std::vector< DispersionTerm >	getDispersionTerms (bool applyCutoff)
	Getter for dispersion terms with decision whether to use a cutoff radius.
std::vector< RepulsionTerm >	getRepulsionTerms (bool applyCutoff)
	Getter for Pauli repulsion terms with decision whether to use a cutoff radius.
std::vector< HydrogenBondTerm >	getHydrogenBondTerms ()
	Getter for hydrogen bond terms.

Detailed Description

This class creates the actual potential terms that are employed during an SFAM 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::SfamPotentialTermsGenerator::SfamPotentialTermsGenerator	(	int	nAtoms,
		const AtomTypesHolder &	atomTypes,
		const IndexedStructuralTopology &	topology,
		const SfamParameters &	parameters,
		const Utils::PositionCollection &	positions,
		const double &	nonCovalentCutoffRadius,
		Core::Log &	log
	)

Constructor.

Parameters

nAtoms	Number of atoms in the system.
atomTypes	The atom types.
topology	The topology.
parameters	The parameters of SFAM's MM model.
nonCovalentCutoffRadius	The cutoff radius for non-covalent interactions.
log	The logger.

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

• src/Swoose/Swoose/MolecularMechanics/SFAM/SfamPotentialTermsGenerator.h
• src/Swoose/Swoose/MolecularMechanics/SFAM/SfamPotentialTermsGenerator.cpp