BALL::CharmmFF Class Reference
[CHARMM Force Field.]

#include <BALL/MOLMEC/CHARMM/charmm.h>

Inheritance diagram for BALL::CharmmFF:

[legend]

List of all members.

Classes
struct	Default
struct	Option
Public Member Functions
Constructors and Destructors
	CharmmFF ()
	CharmmFF (System &system)
	CharmmFF (System &system, const Options &options)
	CharmmFF (const CharmmFF &force_field)
virtual	~CharmmFF ()
Assignment
const CharmmFF &	operator= (const CharmmFF &force_field)
virtual void	clear ()
Setup Methods
virtual bool	specificSetup () throw (Exception::TooManyErrors)
Accessors specific to the CHARMM force field
double	getStretchEnergy () const
double	getBendEnergy () const
double	getTorsionEnergy () const
double	getImproperTorsionEnergy () const
double	getProperTorsionEnergy () const
double	getNonbondedEnergy () const
double	getESEnergy () const
double	getVdWEnergy () const
double	getSolvationEnergy () const
bool	hasInitializedParameters () const
virtual String	getResults () const
	Get the current results in String form.
Protected Attributes
String	filename_
bool	parameters_initialized_

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Detailed Description

CHARMM force field class.

Definition at line 29 of file charmm.h.

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Constructor & Destructor Documentation

BALL::CharmmFF::CharmmFF

(

)

Default constructor.

BALL::CharmmFF::CharmmFF

(

System &

system

)

Constructor.

BALL::CharmmFF::CharmmFF	(	System &	system,
		const Options &	options
	)

Constructor.

BALL::CharmmFF::CharmmFF

(

const CharmmFF &

force_field

)

Copy constructor

virtual BALL::CharmmFF::~CharmmFF

(

)

[virtual]

Destructor.

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Member Function Documentation

virtual void BALL::CharmmFF::clear

(

)

[virtual]

Clear method

Reimplemented from BALL::ForceField.

double BALL::CharmmFF::getBendEnergy

(

)

const

Return the angle bend contribution to the total energy

double BALL::CharmmFF::getESEnergy

(

)

const

Return the electrostatic contribution to the total energy.

double BALL::CharmmFF::getImproperTorsionEnergy

(

)

const

Return the improper torsion contribution to the total energy.

double BALL::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 BALL::CharmmFF::getProperTorsionEnergy

(

)

const

Return the proper torsion contribution to the total energy.

virtual String BALL::CharmmFF::getResults

(

)

const [virtual]

Get the current results in String form.

Reimplemented from BALL::ForceField.

double BALL::CharmmFF::getSolvationEnergy

(

)

const

Return the solvation contribution to the total energy.

double BALL::CharmmFF::getStretchEnergy

(

)

const

Return the bond stretch contribution to the total energy

double BALL::CharmmFF::getTorsionEnergy

(

)

const

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

double BALL::CharmmFF::getVdWEnergy

(

)

const

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

bool BALL::CharmmFF::hasInitializedParameters

(

)

const

Return true, if the parameters have already been initialized

const CharmmFF& BALL::CharmmFF::operator=

(

const CharmmFF &

force_field

)

Assignment operator

virtual bool BALL::CharmmFF::specificSetup

(

)

throw (Exception::TooManyErrors) [virtual]

Force field specific setup

Reimplemented from BALL::ForceField.

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Member Data Documentation

String BALL::CharmmFF::filename_ [protected]

Definition at line 293 of file charmm.h.

bool BALL::CharmmFF::parameters_initialized_ [protected]

Definition at line 295 of file charmm.h.