BALL::AmberFF Class Reference
[AMBER Force Field.]

#include <BALL/MOLMEC/AMBER/amber.h>

Inheritance diagram for BALL::AmberFF:

[legend]

List of all members.

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

---

Detailed Description

AMBER force field class.

Definition at line 31 of file amber.h.

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Constructor & Destructor Documentation

BALL::AmberFF::AmberFF

(

)

Default constructor.

BALL::AmberFF::AmberFF

(

System &

system

)

Constructor.

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

Constructor.

BALL::AmberFF::AmberFF

(

const AmberFF &

force_field

)

Copy constructor

virtual BALL::AmberFF::~AmberFF

(

)

[virtual]

Destructor.

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Member Function Documentation

virtual void BALL::AmberFF::clear

(

)

[virtual]

Clear method

Reimplemented from BALL::ForceField.

double BALL::AmberFF::getBendEnergy

(

)

const

Return the angle bend contribution to the total energy

double BALL::AmberFF::getESEnergy

(

)

const

Return the electrostatic contribution to the total energy.

double BALL::AmberFF::getNonbondedEnergy

(

)

const

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

virtual String BALL::AmberFF::getResults

(

)

const [virtual]

Get the current results in String form.

Reimplemented from BALL::ForceField.

double BALL::AmberFF::getStretchEnergy

(

)

const

Return the bond stretch contribution to the total energy

double BALL::AmberFF::getTorsionEnergy

(

)

const

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

Size BALL::AmberFF::getUpdateFrequency

(

)

const [virtual]

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

Reimplemented from BALL::ForceField.

double BALL::AmberFF::getVdWEnergy

(

)

const

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

bool BALL::AmberFF::hasInitializedParameters

(

)

const

Return true, if the parameters have already been initialized

const AmberFF& BALL::AmberFF::operator=

(

const AmberFF &

force_field

)

Assignment operator

virtual bool BALL::AmberFF::specificSetup

(

)

throw (Exception::TooManyErrors) [virtual]

Force field specific setup

Reimplemented from BALL::ForceField.

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Member Data Documentation

String BALL::AmberFF::filename_ [protected]

Definition at line 267 of file amber.h.

bool BALL::AmberFF::parameters_initialized_ [protected]

Definition at line 269 of file amber.h.