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electrostaticPotentialCalculator.h
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// -*- Mode: C++; tab-width: 2; -*-
// 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;
class BALL_EXPORT ElectrostaticPotentialCalculator
{
BALL_CREATE(ElectrostaticPotentialCalculator)
public:
struct Option
{
static const char* LOCALITY;
};
struct Default
{
static const bool LOCALITY;
};
ElectrostaticPotentialCalculator()
;
ElectrostaticPotentialCalculator(const ElectrostaticPotentialCalculator& epc)
;
virtual ~ElectrostaticPotentialCalculator()
;
void apply(System &S);
void setFragmentDB(const FragmentDB* db)
;
const FragmentDB* getFragmentDB() const
;
float operator() (const Vector3& pos)
;
Options options;
//_@{
protected:
System mySys_;
FragmentDB *frag_db_;
AssignRadiusProcessor radii_;
AssignChargeProcessor charges_;
//_@}
};
}
#endif // BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
db
db
Definition GAFFTypeProcessor.h:74
system.h
BALL::AssignChargeProcessor
Definition defaultProcessors.h:146
BALL::AssignRadiusProcessor
Definition defaultProcessors.h:64
BALL::ElectrostaticPotentialCalculator::ElectrostaticPotentialCalculator
ElectrostaticPotentialCalculator()
BALL::ElectrostaticPotentialCalculator::mySys_
System mySys_
Definition electrostaticPotentialCalculator.h:123
BALL::ElectrostaticPotentialCalculator::~ElectrostaticPotentialCalculator
virtual ~ElectrostaticPotentialCalculator()
BALL::ElectrostaticPotentialCalculator::frag_db_
FragmentDB * frag_db_
Definition electrostaticPotentialCalculator.h:125
BALL::ElectrostaticPotentialCalculator::setFragmentDB
void setFragmentDB(const FragmentDB *db)
BALL::ElectrostaticPotentialCalculator::apply
void apply(System &S)
BALL::ElectrostaticPotentialCalculator::charges_
AssignChargeProcessor charges_
Definition electrostaticPotentialCalculator.h:129
BALL::ElectrostaticPotentialCalculator::getFragmentDB
const FragmentDB * getFragmentDB() const
BALL::ElectrostaticPotentialCalculator::options
Options options
Definition electrostaticPotentialCalculator.h:115
BALL::ElectrostaticPotentialCalculator::radii_
AssignRadiusProcessor radii_
Definition electrostaticPotentialCalculator.h:127
BALL::ElectrostaticPotentialCalculator::ElectrostaticPotentialCalculator
ElectrostaticPotentialCalculator(const ElectrostaticPotentialCalculator &epc)
BALL::FragmentDB
Definition fragmentDB.h:45
BALL::Options
Definition options.h:48
BALL::System
Definition KERNEL/system.h:40
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
defaultProcessors.h
BALL
Definition constants.h:13
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084
options.h
BALL::ElectrostaticPotentialCalculator::Default
Definition electrostaticPotentialCalculator.h:53
BALL::ElectrostaticPotentialCalculator::Default::LOCALITY
static const bool LOCALITY
Definition electrostaticPotentialCalculator.h:57
BALL::ElectrostaticPotentialCalculator::Option
Definition electrostaticPotentialCalculator.h:44
BALL::ElectrostaticPotentialCalculator::Option::LOCALITY
static const char * LOCALITY
Definition electrostaticPotentialCalculator.h:47