MMFF94 Class Reference
[MMFF94 Force Field.]

MMFF94 force field class. More...

#include <MMFF94.h>

Inheritance diagram for MMFF94:

List of all members.

Public Member Functions
Constructors and Destructor
	MMFF94 ()
	Default constructor.
	MMFF94 (System &system)
	Constructor.
	MMFF94 (System &system, const Options &options)
	Constructor.
	MMFF94 (const MMFF94 &force_field)
	Copy constructor.
virtual	~MMFF94 ()
	Destructor.
Assignment
const MMFF94 &	operator= (const MMFF94 &force_field) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
Setup Methods
virtual bool	specificSetup () throw (Exception::TooManyErrors)
	Force field specific setup.
Accessors specific to the MMFF94 force field
double	getStretchEnergy () const
	Return the bond stretch contribution to the total energy.
double	getBendEnergy () const
	Return the angle bend contribution to the total energy.
double	getStretchBendEnergy () const
double	getTorsionEnergy () const
	Return the torsion contribution to the total energy.
double	getNonbondedEnergy () const
	Return the nonbonded contribution to the total energy.
double	getESEnergy () const
	Return the electrostatic contribution to the total energy.
double	getVdWEnergy () const
	Return the Van der Waals and hydrogen bond contribution to the total energy.
double	getPlaneEnergy () const
bool	hasInitializedParameters () const
	Return true, if the parameters have already been initialized.
Size	getUpdateFrequency () const
	Return the recommended number of iterations between updates.
virtual String	getResults () const throw ()
	Get the current results in String form.
const vector< Bond * >	getBonds () const
const vector< HashSet< Atom * > > &	getRings () const
const vector< HashSet< Atom * > > &	getAromaticRings () const
bool	isInOneAromaticRing (const Bond &bond) const
bool	assignMMFF94BondType (Bond &bond) const
const vector< MMFF94AtomType > &	getAtomTypes () const
const MMFF94StretchParameters &	getStretchParameters () const
const MMFF94AtomTypeEquivalences &	getEquivalences () const
bool	areInOneRing (vector< Atom * > v, Size ring_size=0) const
bool	areInOneAromaticRing (const vector< Atom * > &v, Size ring_size=0) const
bool	checkAtomType (Atom &atom)
	Check wheter the atoms type is valid.
Protected Member Functions
void	insertComponents_ ()
void	transformAromaticBonds_ ()
void	collectBonds_ ()
void	assignBondTypes_ ()
void	collectRings_ ()
Protected Attributes
String	folder_
MMFF94AtomTypes	atom_types_
MMFF94StretchParameters	bond_parameters_
MMFF94AtomTypeEquivalences	equivalences_
MMFF94ESParameters	es_parameters_
vector< HashSet< Atom * > >	rings_
vector< HashSet< Atom * > >	aromatic_rings_
bool	parameters_initialized_
vector< Bond * >	bonds_
MMFF94AtomTyper	atom_typer_
MMFF94ChargeProcessor	charge_processor_
Kekuliser	kekuliser_
HashSet< Bond * >	aromatic_bonds_

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Detailed Description

MMFF94 force field class.

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Constructor & Destructor Documentation

MMFF94::MMFF94 (   )

Default constructor.

virtual MMFF94::~MMFF94 (   )  [virtual]

Destructor.

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Member Function Documentation

bool MMFF94::checkAtomType (  Atom &  atom  )

Check wheter the atoms type is valid. If not, add it to unassigned atoms.

double MMFF94::getESEnergy (   )  const

Return the electrostatic contribution to the total energy.

double MMFF94::getNonbondedEnergy (   )  const

Return the nonbonded contribution to the total energy. This energy comprises Van der Waals energy, hydrogen bond energy, and elesctrostatic energy.

double MMFF94::getTorsionEnergy (   )  const

Return the torsion contribution to the total energy. This energy comprises proper and improper torsions.

Size MMFF94::getUpdateFrequency (   )  const [virtual]

Return the recommended number of iterations between updates. This method return 20 as a default value. Reimplemented from ForceField.

double MMFF94::getVdWEnergy (   )  const

Return the Van der Waals and hydrogen bond contribution to the total energy.