BALL
1.5.0
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include
BALL
SCORING
COMMON
diffScoringFunction.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_DIFFSCORINGFUNCTION_H
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#define BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
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#include <
BALL/SCORING/COMMON/scoringFunction.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
DifferentiableScoringFunction
:
public
ScoringFunction
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{
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public
:
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DifferentiableScoringFunction
(
AtomContainer
& receptor,
AtomContainer
& ligand,
Options
& options);
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DifferentiableScoringFunction
(
AtomContainer
& receptor,
Vector3
& hashgrid_origin,
Options
& options);
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// void updateForces();
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//
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// /** updates ONLY forces between receptor and ligand */
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// void updateOnlyRecLigForces();
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private
:
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//ForceField* force_field_;
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};
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}
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#endif
// BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
forceField.h
scoringFunction.h
BALL
Definition
constants.h:13
BALL::Options
Definition
options.h:48
BALL::AtomContainer
Definition
atomContainer.h:32
BALL::TVector3< float >
BALL::DifferentiableScoringFunction
Definition
diffScoringFunction.h:16
BALL::DifferentiableScoringFunction::DifferentiableScoringFunction
DifferentiableScoringFunction(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::DifferentiableScoringFunction::DifferentiableScoringFunction
DifferentiableScoringFunction(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL::ScoringFunction
Definition
scoringFunction.h:29
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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