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include
BALL
SCORING
COMPONENTS
PB.h
Go to the documentation of this file.
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/* PB.h
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*
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* Copyright (C) 2011 Marcel Schumann
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*
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* This program free software; you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation; either version 3 of the License, or (at
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* your option) any later version.
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*
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* This program is distributed in the hope that it will be useful, but
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* WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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* General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program; if not, see <http://www.gnu.org/licenses/>.
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*/
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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
BALL::PB::receptor_atoms_
System receptor_atoms_
Definition:
PB.h:49
BALL::PB::pb_solver_
FDPB * pb_solver_
Definition:
PB.h:47
BALL::ScoringFunction
Definition:
scoringFunction.h:28
BALL::System
Definition:
KERNEL/system.h:38
BALL::ScoringComponent
Definition:
scoringComponent.h:38
poissonBoltzmann.h
scoringComponent.h
BALL::PB::complex_atoms_
System complex_atoms_
Definition:
PB.h:51
BALL::PB
Definition:
PB.h:33
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::FDPB
Definition:
poissonBoltzmann.h:36
BALL::PB::ligand_atoms_
System ligand_atoms_
Definition:
PB.h:50
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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