BALL
1.5.0
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include
BALL
SCORING
FUNCTIONS
MMScoring.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_MMSCORING_H
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#define BALL_SCORING_FUNCTIONS_MMSCORING_H
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#include <
BALL/SCORING/COMMON/diffScoringFunction.h
>
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#include <
BALL/MOLMEC/AMBER/amber.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
MMScoring
:
public
DifferentiableScoringFunction
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{
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public
:
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MMScoring
(
AtomContainer
& receptor,
AtomContainer
& reference_ligand,
Options
& options);
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MMScoring
(
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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ForceFieldParameters
forcefield_parameters_
;
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};
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}
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#endif
// BALL_SCORING_FUNCTIONS_MMSCORING_H
diffScoringFunction.h
amber.h
BALL
Definition
constants.h:13
BALL::Options
Definition
options.h:48
BALL::AtomContainer
Definition
atomContainer.h:32
BALL::TVector3< float >
BALL::ForceFieldParameters
Definition
forceFieldParameters.h:31
BALL::DifferentiableScoringFunction
Definition
diffScoringFunction.h:16
BALL::MMScoring
Definition
MMScoring.h:16
BALL::MMScoring::MMScoring
MMScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::MMScoring::forcefield_parameters_
ForceFieldParameters forcefield_parameters_
Definition
MMScoring.h:29
BALL::MMScoring::setup
void setup()
BALL::MMScoring::getES
double getES()
BALL::MMScoring::MMScoring
MMScoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options)
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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