BALL::ElectrostaticPotentialCalculator Class Reference
[Solvation methods]

This class is used to compute the electrostatic potential for of a system. More...

#include <electrostaticPotentialCalculator.h>

List of all members.

Classes
struct	Default
	Default values for the options in ElectrostaticPotentialCalculator::options. More...
struct	Option
	Symbolic names for option keys. More...
Public Member Functions
Constructors and Destructors
	ElectrostaticPotentialCalculator ()
	Default constructor.
	ElectrostaticPotentialCalculator (const ElectrostaticPotentialCalculator &epc)
	Copy constructor.
virtual	~ElectrostaticPotentialCalculator ()
	Destructor.
Assignment
void	apply (System &S) throw (Exception::NullPointer)
	Apply the current model to the System S and prepare everything for a calculation.
void	setFragmentDB (const FragmentDB *db)
const FragmentDB *	getFragmentDB () const
Accessors
float	operator() (const Vector3 &pos)
	Returns the electrostatic potential at position pos.
Public Attributes
Options
Options	options
	Options for the calculation of the electrostatic potential.
Protected Attributes
Protected Attributes.
System	mySys_
FragmentDB *	frag_db_
AssignRadiusProcessor	radii_
AssignChargeProcessor	charges_

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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.

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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