BALL
1.5.0
include
BALL
SCORING
FUNCTIONS
rescoring4D.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_RESCORING4D_H
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#define BALL_SCORING_FUNCTIONS_RESCORING4D_H
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#include <
BALL/SCORING/FUNCTIONS/rescoring3D.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
Rescoring4D
:
public
Rescoring3D
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{
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public
:
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Rescoring4D
(
AtomContainer
& receptor,
AtomContainer
& reference_ligand,
Options
& options,
String
free_energy_label,
ScoringFunction
* sf);
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protected
:
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void
generateAtomScoreContributions_
(
const
Atom
* atom, vector<double>& contributions);
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};
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}
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#endif
// BALL_SCORING_FUNCTIONS_RESCORING4D_H
rescoring3D.h
BALL
Definition:
constants.h:13
BALL::Options
Definition:
options.h:48
BALL::String
Definition:
string.h:57
BALL::Atom
Definition:
atom.h:90
BALL::AtomContainer
Definition:
atomContainer.h:32
BALL::ScoringFunction
Definition:
scoringFunction.h:29
BALL::Rescoring3D
Definition:
rescoring3D.h:16
BALL::Rescoring4D
Definition:
rescoring4D.h:15
BALL::Rescoring4D::generateAtomScoreContributions_
void generateAtomScoreContributions_(const Atom *atom, vector< double > &contributions)
BALL::Rescoring4D::Rescoring4D
Rescoring4D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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