CharmmFF Class Reference
[CHARMM Force Field.]

CHARMM force field class. More...

#include <charmm.h>

Inheritance diagram for CharmmFF:

List of all members.

Public Member Functions
Constructors and Destructors
	CharmmFF ()
	Default constructor.
	CharmmFF (System &system)
	Constructor.
	CharmmFF (System &system, const Options &options)
	Constructor.
	CharmmFF (const CharmmFF &force_field)
	Copy constructor.
virtual	~CharmmFF ()
	Destructor.
Assignment
const CharmmFF &	operator= (const CharmmFF &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 CHARMM 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	getTorsionEnergy () const
	Return the torsion contribution to the total energy.
double	getImproperTorsionEnergy () const
	Return the improper torsion contribution to the total energy.
double	getProperTorsionEnergy () const
	Return the proper 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	getSolvationEnergy () const
	Return the solvation contribution to the total energy.
bool	hasInitializedParameters () const
	Return true, if the parameters have already been initialized.
virtual String	getResults () const throw ()
	Get the current results in String form.
Protected Attributes
String	filename_
bool	parameters_initialized_

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Detailed Description

CHARMM force field class.

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Constructor & Destructor Documentation

CharmmFF::CharmmFF (   )

Default constructor.

virtual CharmmFF::~CharmmFF (   )  [virtual]

Destructor.

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Member Function Documentation

double CharmmFF::getESEnergy (   )  const

Return the electrostatic contribution to the total energy.

double CharmmFF::getImproperTorsionEnergy (   )  const

Return the improper torsion contribution to the total energy.

double CharmmFF::getNonbondedEnergy (   )  const

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

double CharmmFF::getProperTorsionEnergy (   )  const

Return the proper torsion contribution to the total energy.

double CharmmFF::getSolvationEnergy (   )  const

Return the solvation contribution to the total energy.

double CharmmFF::getTorsionEnergy (   )  const

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

double CharmmFF::getVdWEnergy (   )  const

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