BALL::ElectrostaticPotentialCalculator Class Reference

#include <BALL/SOLVATION/electrostaticPotentialCalculator.h>

Classes
struct	Default
struct	Option

Public Member Functions
Constructors and Destructors
	ElectrostaticPotentialCalculator ()
	ElectrostaticPotentialCalculator (const ElectrostaticPotentialCalculator &epc)
virtual	~ElectrostaticPotentialCalculator ()
Assignment
void	apply (System &S) throw (Exception::NullPointer)
void	setFragmentDB (const FragmentDB *db)
const FragmentDB *	getFragmentDB () const
Accessors
float	operator() (const Vector3 &pos)

Public Attributes
Options
Options	options

Protected Attributes
Protected Attributes.
System	mySys_
FragmentDB *	frag_db_
AssignRadiusProcessor	radii_
AssignChargeProcessor	charges_

Detailed Description

This class is used to compute the electrostatic potential for of a system. It is intended that several different models will be implemented. Right now, the only model is the nonlocal electrostatic potential of a sum of Born ions. Dont forget to set the FragmentDB before using this class.

Definition at line 33 of file electrostaticPotentialCalculator.h.

Constructor & Destructor Documentation

BALL::ElectrostaticPotentialCalculator::ElectrostaticPotentialCalculator

(

)

Default constructor

BALL::ElectrostaticPotentialCalculator::ElectrostaticPotentialCalculator

(

const ElectrostaticPotentialCalculator &

epc

)

Copy constructor

virtual BALL::ElectrostaticPotentialCalculator::~ElectrostaticPotentialCalculator ( )

virtual

Destructor.

Member Function Documentation

void BALL::ElectrostaticPotentialCalculator::apply	(	System &	S	)
throw	(	Exception::NullPointer
	)

Apply the current model to the System S and prepare everything for a calculation.

Exceptions

NullPointer

if FragmentDB is not set

const FragmentDB* BALL::ElectrostaticPotentialCalculator::getFragmentDB

(

)

const

float BALL::ElectrostaticPotentialCalculator::operator()

(

const Vector3 &

pos

)

Returns the electrostatic potential at position pos.

void BALL::ElectrostaticPotentialCalculator::setFragmentDB

(

const FragmentDB *

db

)

Member Data Documentation

AssignChargeProcessor BALL::ElectrostaticPotentialCalculator::charges_

protected

Definition at line 129 of file electrostaticPotentialCalculator.h.

FragmentDB* BALL::ElectrostaticPotentialCalculator::frag_db_

protected

Definition at line 125 of file electrostaticPotentialCalculator.h.

System BALL::ElectrostaticPotentialCalculator::mySys_

protected

Definition at line 123 of file electrostaticPotentialCalculator.h.

Options BALL::ElectrostaticPotentialCalculator::options

Options for the calculation of the electrostatic potential.

Definition at line 115 of file electrostaticPotentialCalculator.h.

AssignRadiusProcessor BALL::ElectrostaticPotentialCalculator::radii_

protected

Definition at line 127 of file electrostaticPotentialCalculator.h.