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include
BALL
SCORING
COMPONENTS
polarity.h
Go to the documentation of this file.
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/* polarity.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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#ifndef BALL_SCORING_COMPONENTS_POLARITY_H
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#define BALL_SCORING_COMPONENTS_POLARITY_H
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#include <
BALL/SCORING/COMMON/scoringComponent.h
>
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#include <
BALL/SCORING/COMPONENTS/fresnoTypes.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
Polarity
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:
public
ScoringComponent
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{
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public
:
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static
const
double
POL_ES_THRESHOLD
;
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static
const
double
LIP_ES_THRESHOLD
;
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Polarity
(
ScoringFunction
& sf);
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Polarity
(
const
Polarity
& bp);
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virtual
~
Polarity
();
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const
Polarity
& operator = (
const
Polarity
& bp);
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void
clear();
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bool
setup();
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void
setupLigand();
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double
updateScore();
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void
update(
const
vector<std::pair<Atom*, Atom*> >& pair_vector);
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private
:
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Size
getType_(
const
Atom
* atom);
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bool
isPolar_(
const
Atom
* atom);
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bool
isLipophilic_(
const
Atom
* atom);
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bool
isBackboneAtom_(
const
Atom
* atom);
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FresnoTypes
* receptor_fresno_types_;
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FresnoTypes
* ligand_fresno_types_;
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};
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}
// namespace BALL
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#endif // BALL_SCORING_COMPONENTS_POLARITY_H
BALL::Polarity::POL_ES_THRESHOLD
static const double POL_ES_THRESHOLD
Definition:
polarity.h:41
scoringFunction.h
BALL::ScoringFunction
Definition:
scoringFunction.h:28
BALL::ScoringComponent
Definition:
scoringComponent.h:38
scoringComponent.h
fresnoTypes.h
BALL_SIZE_TYPE
BALL::Polarity::LIP_ES_THRESHOLD
static const double LIP_ES_THRESHOLD
Definition:
polarity.h:42
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::Polarity
Definition:
polarity.h:37
BALL::FresnoTypes
Definition:
fresnoTypes.h:33
BALL::Atom
Definition:
atom.h:87
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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