BALL::ElectrostaticPotentialCalculator Class Reference

#include <BALL/SOLVATION/electrostaticPotentialCalculator.h>

List of all members.

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 FragmentDBgetFragmentDB () const
Accessors
float operator() (const Vector3 &pos)

Public Attributes

Options
Options options

Protected Attributes

Protected Attributes.
System mySys_
FragmentDBfrag_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.


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:
NullPointerif 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

Options for the calculation of the electrostatic potential.