BALL
1.5.0
include
BALL
SCORING
FUNCTIONS
PBScoring.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_FUNCTIONS_PBSCORING_H
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#define BALL_SCORING_FUNCTIONS_PBSCORING_H
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
PBScoring
:
public
ScoringFunction
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{
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public
:
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PBScoring
(
AtomContainer
& receptor,
AtomContainer
& reference_ligand,
Options
& options);
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PBScoring
(
AtomContainer
& receptor,
Vector3
& hashgrid_origin,
Options
& options);
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protected
:
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void
setup
();
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double
getES
();
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};
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}
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#endif
// BALL_SCORING_FUNCTIONS_PBSCORING_H
scoringFunction.h
BALL
Definition:
constants.h:13
BALL::Options
Definition:
options.h:48
BALL::AtomContainer
Definition:
atomContainer.h:32
BALL::TVector3< float >
BALL::ScoringFunction
Definition:
scoringFunction.h:29
BALL::PBScoring
Definition:
PBScoring.h:15
BALL::PBScoring::setup
void setup()
BALL::PBScoring::PBScoring
PBScoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options)
BALL::PBScoring::PBScoring
PBScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::PBScoring::getES
double getES()
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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