BALL
1.5.0
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include
BALL
SCORING
COMPONENTS
PB.h
Go to the documentation of this file.
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// ----------------------------------------------------
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// $Maintainer: Marcel Schumann $
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// $Authors: Marcel Schumann $
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// ----------------------------------------------------
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#include <
BALL/SCORING/COMMON/scoringComponent.h
>
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#include <
BALL/SOLVATION/poissonBoltzmann.h
>
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#ifndef BALL_SCORING_COMPONENTS_PB_H
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#define BALL_SCORING_COMPONENTS_PB_H
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namespace
BALL
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{
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class
BALL_EXPORT
PB
:
public
ScoringComponent
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{
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public :
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PB
(
ScoringFunction
& sf);
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~PB
();
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void
update
(
const
vector<std::pair<Atom*, Atom*> >& pair_vector);
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double
updateScore
();
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void
setupLigand
();
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protected
:
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FDPB
*
pb_solver_
;
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System
receptor_atoms_
;
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System
ligand_atoms_
;
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System
complex_atoms_
;
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};
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}
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#endif
// BALL_SCORING_COMPONENTS_PB_H
poissonBoltzmann.h
scoringComponent.h
BALL
Definition
constants.h:13
BALL::System
Definition
KERNEL/system.h:40
BALL::ScoringComponent
Definition
scoringComponent.h:21
BALL::ScoringFunction
Definition
scoringFunction.h:29
BALL::PB
Definition
PB.h:16
BALL::PB::setupLigand
void setupLigand()
BALL::PB::complex_atoms_
System complex_atoms_
Definition
PB.h:33
BALL::PB::~PB
~PB()
BALL::PB::pb_solver_
FDPB * pb_solver_
Definition
PB.h:29
BALL::PB::update
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
BALL::PB::PB
PB(ScoringFunction &sf)
BALL::PB::updateScore
double updateScore()
BALL::PB::ligand_atoms_
System ligand_atoms_
Definition
PB.h:32
BALL::PB::receptor_atoms_
System receptor_atoms_
Definition
PB.h:31
BALL::FDPB
Definition
poissonBoltzmann.h:37
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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