BALL::ElectrostaticPotentialCalculator Class Reference
[Solvation methods]

#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.

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

Definition at line 129 of file electrostaticPotentialCalculator.h.

Definition at line 125 of file electrostaticPotentialCalculator.h.

Definition at line 123 of file electrostaticPotentialCalculator.h.

Options for the calculation of the electrostatic potential.

Definition at line 115 of file electrostaticPotentialCalculator.h.

Definition at line 127 of file electrostaticPotentialCalculator.h.


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