BALL
1.5.0
include
BALL
SCORING
COMMON
diffGridBasedScoring.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_COMMON_DIFFGRIDBASEDSCORING_H
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#define BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
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#include <
BALL/SCORING/COMMON/gridBasedScoring.h
>
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#include <
BALL/MOLMEC/COMMON/forceField.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
DiffGridBasedScoring
:
public
GridBasedScoring
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{
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public
:
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DiffGridBasedScoring
(
AtomContainer
& receptor,
AtomContainer
& ligand,
Options
& options);
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DiffGridBasedScoring
(
AtomContainer
& receptor,
Vector3
& hashgrid_origin,
Options
& options);
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~DiffGridBasedScoring
() =
default
;
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virtual
void
setLigand
(
AtomContainer
* sys);
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void
update
();
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virtual
double
updateScore
();
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void
testOverlaps
(
Vector3
& position,
HashGrid3<Atom*>
* hashg =
nullptr
);
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protected
:
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//ForceField* force_field_;
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void
updatePrecalculatedScore
(
Size
set);
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};
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}
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#endif // BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
BALL::DiffGridBasedScoring
Definition:
diffGridBasedScoring.h:16
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::DiffGridBasedScoring::testOverlaps
void testOverlaps(Vector3 &position, HashGrid3< Atom * > *hashg=nullptr)
BALL::DiffGridBasedScoring::updateScore
virtual double updateScore()
BALL::DiffGridBasedScoring::~DiffGridBasedScoring
~DiffGridBasedScoring()=default
BALL::Options
Definition:
options.h:48
BALL::AtomContainer
Definition:
atomContainer.h:32
forceField.h
BALL::GridBasedScoring
Definition:
gridBasedScoring.h:22
BALL
Definition:
constants.h:13
BALL::DiffGridBasedScoring::update
void update()
BALL::DiffGridBasedScoring::DiffGridBasedScoring
DiffGridBasedScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL_SIZE_TYPE
BALL::TVector3< float >
BALL::DiffGridBasedScoring::setLigand
virtual void setLigand(AtomContainer *sys)
gridBasedScoring.h
BALL::DiffGridBasedScoring::DiffGridBasedScoring
DiffGridBasedScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::DiffGridBasedScoring::updatePrecalculatedScore
void updatePrecalculatedScore(Size set)
BALL::HashGrid3
Three-dimensional Hash Grid Class.
Definition:
hashGrid.h:755
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