AmberFF Class Reference
[AMBER Force Field.]

AMBER force field class. More...

#include <amber.h>

Inheritance diagram for AmberFF:

List of all members.

Public Member Functions
Constructors and Destructor
	AmberFF ()
	Default constructor.
	AmberFF (System &system)
	Constructor.
	AmberFF (System &system, const Options &options)
	Constructor.
	AmberFF (const AmberFF &force_field)
	Copy constructor.
virtual	~AmberFF ()
	Destructor.
Assignment
const AmberFF &	operator= (const AmberFF &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 AMBER 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	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.
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.
Protected Attributes
String	filename_
bool	parameters_initialized_

---

Detailed Description

AMBER force field class.

---

Constructor & Destructor Documentation

AmberFF::AmberFF (   )

Default constructor.

virtual AmberFF::~AmberFF (   )  [virtual]

Destructor.

---

Member Function Documentation

double AmberFF::getESEnergy (   )  const

Return the electrostatic contribution to the total energy.

double AmberFF::getNonbondedEnergy (   )  const

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

double AmberFF::getTorsionEnergy (   )  const

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

Size AmberFF::getUpdateFrequency (   )  const [virtual]

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

double AmberFF::getVdWEnergy (   )  const

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