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.

Public Member Functions
Constructors and Destructors
	ElectrostaticPotentialCalculator () throw ()
	Default constructor.
	ElectrostaticPotentialCalculator (const ElectrostaticPotentialCalculator &epc) throw ()
	Copy constructor.
virtual	~ElectrostaticPotentialCalculator () throw ()
	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) throw ()
const FragmentDB *	getFragmentDB () const throw ()
Accessors
float	operator() (const Vector3 &pos) throw ()
	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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Constructor & Destructor Documentation

virtual ElectrostaticPotentialCalculator::~ElectrostaticPotentialCalculator (   )  throw () [virtual]

Destructor.

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Member Function Documentation

void 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

float ElectrostaticPotentialCalculator::operator() (  const Vector3 &  pos  )  throw ()

Returns the electrostatic potential at position pos.

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Member Data Documentation

Options ElectrostaticPotentialCalculator::options

Options for the calculation of the electrostatic potential.