BALL
1.5.0
include
BALL
SCORING
COMPONENTS
SCORING/COMPONENTS/solvation.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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#ifndef BALL_SCORING_COMPONENTS_SOLVATION_H
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#define BALL_SCORING_COMPONENTS_SOLVATION_H
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#include <map>
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namespace
BALL
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{
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class
BALL_EXPORT
Solvation
:
public
ScoringComponent
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{
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public
:
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Solvation
(
ScoringFunction
& sf);
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virtual
void
update
(
const
AtomPairVector
& pair_vector);
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virtual
double
updateScore
();
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private
:
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AtomPairVector
pair_vector_;
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protected
:
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std::map<String, double>
solvation_parameters
;
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std::map<String, double>
solvation_volumes
;
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};
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}
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#endif // BALL_SCORING_COMPONENTS_SOLVATION_H
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL
Definition:
constants.h:13
BALL::Solvation::solvation_parameters
std::map< String, double > solvation_parameters
Definition:
SCORING/COMPONENTS/solvation.h:28
BALL::Solvation::Solvation
Solvation(ScoringFunction &sf)
BALL::Solvation
Definition:
SCORING/COMPONENTS/solvation.h:16
BALL::ScoringComponent
Definition:
scoringComponent.h:21
BALL::Solvation::updateScore
virtual double updateScore()
scoringFunction.h
BALL::Solvation::solvation_volumes
std::map< String, double > solvation_volumes
Definition:
SCORING/COMPONENTS/solvation.h:29
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition:
scoringFunction.h:24
BALL::Solvation::update
virtual void update(const AtomPairVector &pair_vector)
BALL::ScoringFunction
Definition:
scoringFunction.h:29
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