BALL 1.5.0
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Classes | List of all members
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)
 
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

◆ ElectrostaticPotentialCalculator() [1/2]

BALL::ElectrostaticPotentialCalculator::ElectrostaticPotentialCalculator ( )

Default constructor

◆ ElectrostaticPotentialCalculator() [2/2]

BALL::ElectrostaticPotentialCalculator::ElectrostaticPotentialCalculator ( const ElectrostaticPotentialCalculator epc)

Copy constructor

◆ ~ElectrostaticPotentialCalculator()

virtual BALL::ElectrostaticPotentialCalculator::~ElectrostaticPotentialCalculator ( )
virtual

Destructor.

Member Function Documentation

◆ apply()

void BALL::ElectrostaticPotentialCalculator::apply ( System S)

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

Exceptions
NullPointerif FragmentDB is not set
BALL::Exception::NullPointer

◆ getFragmentDB()

const FragmentDB * BALL::ElectrostaticPotentialCalculator::getFragmentDB ( ) const

◆ operator()()

float BALL::ElectrostaticPotentialCalculator::operator() ( const Vector3 pos)

Returns the electrostatic potential at position pos.

◆ setFragmentDB()

void BALL::ElectrostaticPotentialCalculator::setFragmentDB ( const FragmentDB db)

Member Data Documentation

◆ charges_

AssignChargeProcessor BALL::ElectrostaticPotentialCalculator::charges_
protected

Definition at line 129 of file electrostaticPotentialCalculator.h.

◆ frag_db_

FragmentDB* BALL::ElectrostaticPotentialCalculator::frag_db_
protected

Definition at line 125 of file electrostaticPotentialCalculator.h.

◆ mySys_

System BALL::ElectrostaticPotentialCalculator::mySys_
protected

Definition at line 123 of file electrostaticPotentialCalculator.h.

◆ options

Options BALL::ElectrostaticPotentialCalculator::options

Options for the calculation of the electrostatic potential.

Definition at line 115 of file electrostaticPotentialCalculator.h.

◆ radii_

AssignRadiusProcessor BALL::ElectrostaticPotentialCalculator::radii_
protected

Definition at line 127 of file electrostaticPotentialCalculator.h.