Class containing the parameters for the GAFF model obtained after parsing a GAFF parameter file. The angle and bond parameters are handled by the base class MMParameters. More...

#include <GaffParameters.h>

Inheritance diagram for Scine::MolecularMechanics::GaffParameters:

Collaboration diagram for Scine::MolecularMechanics::GaffParameters:

Public Member Functions
std::vector< Dihedral >	getMMDihedrals (std::string t1, std::string t2, std::string t3, std::string t4) const
	Get Dihedrals for the four atom types t1, t2, t3 and t4. (in principle there could be more than one (Fourier series))

std::vector< Dihedral >	getMMImproperDihedrals (std::string central, std::string t2, std::string t3, std::string t4) const
	Get ImproperDihedrals for the four atom types t1, t2, t3 and t4.

LennardJones	getMMLennardJones (const std::string &t1, const std::string &t2, double scalingFactor) const
	Get Lennard-Jones for two atom types t1 and t2.

void	addLennardJones (std::string atomType, LennardJonesParameters lennardJonesParameters)

void	addDihedral (DihedralType dihedralType, DihedralParameters dihedralParameters)

void	addImproperDihedral (ImproperDihedralType improperDihedralType, DihedralParameters improperDihedralParameters)

bool	empty ()

Public Member Functions inherited from Scine::MolecularMechanics::MMParameters
virtual Bond	getMMBond (std::string t1, std::string t2) const
	Get Bond for the two atom types t1 and t2.

virtual Angle	getMMAngle (std::string t1, std::string t2, std::string t3) const
	Get Angle for the three atom types t1, t2 and t3.

virtual void	addBond (BondType bondType, BondParameters bondParameters)
	Adds a bond to the bonds_ container.

virtual void	addAngle (AngleType angleType, AngleParameters angleParameters)
	Adds an angle to the angles_ container.

Additional Inherited Members
Protected Attributes inherited from Scine::MolecularMechanics::MMParameters
std::map< BondType, BondParameters >	bonds_

std::map< AngleType, AngleParameters >	angles_

Detailed Description

Class containing the parameters for the GAFF model obtained after parsing a GAFF parameter file. The angle and bond parameters are handled by the base class MMParameters.

Member Function Documentation

bool Scine::MolecularMechanics::GaffParameters::empty ( )

Returns: Return True if there were no parameter set.

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

src/Swoose/Swoose/MolecularMechanics/GAFF/GaffParameters.h
src/Swoose/Swoose/MolecularMechanics/GAFF/GaffParameters.cpp

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation