/usr/include/BALL/SOLVATION/electrostaticPotentialCalculator.h is in libball1.4-dev 1.4.3~beta1-4.
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// vi: set ts=2:
//
// $Id: electrostaticPotentialCalculator.h,v 1.10 2005/12/23 17:01:59 amoll Exp $
//
#ifndef BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
#define BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif
#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif
#ifndef BALL_STRUCTURE_DEFAULTPROCESSORS_H
# include <BALL/STRUCTURE/defaultProcessors.h>
#endif
namespace BALL
{
class FragmentDB;
/** 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.
\ingroup Solvation
*/
class BALL_EXPORT ElectrostaticPotentialCalculator
{
BALL_CREATE(ElectrostaticPotentialCalculator)
public:
/** Symbolic names for option keys.
This struct contains a symbolic name for each recognized key
in ElectrostaticPotentialCalculator::options.
*/
struct Option
{
/** The method to use for the calculation of the electrostatic potential.
*/
static const char* LOCALITY;
};
/** Default values for the options in ElectrostaticPotentialCalculator::options
*/
struct Default
{
/** Default calculation method.
The default is to use a local field.
*/
static const bool LOCALITY;
};
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
ElectrostaticPotentialCalculator()
;
/** Copy constructor
*/
ElectrostaticPotentialCalculator(const ElectrostaticPotentialCalculator& epc)
;
/** Destructor.
*/
virtual ~ElectrostaticPotentialCalculator()
;
//@}
/** @name Assignment
*/
//@{
/** Apply the current model to the System S and prepare everything for a calculation.
@exception NullPointer if FragmentDB is not set
*/
void apply(System &S)
throw(Exception::NullPointer);
///
void setFragmentDB(const FragmentDB* db)
;
///
const FragmentDB* getFragmentDB() const
;
//@}
/** @name Accessors
*/
//@{
/** Returns the electrostatic potential at position pos.
*/
float operator() (const Vector3& pos)
;
//@}
/** @name Options
*/
//@{
/** Options for the calculation of the electrostatic potential.
*/
Options options;
//@}
/** @name Protected Attributes.
*/
//_@{
protected:
System mySys_;
FragmentDB *frag_db_;
AssignRadiusProcessor radii_;
AssignChargeProcessor charges_;
//_@}
};
}
#endif // BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
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