BALL
1.5.0
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include
BALL
SCORING
FUNCTIONS
PLPScoring.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_PLPSCORING_H
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#define BALL_SCORING_FUNCTIONS_PLPSCORING_H
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#include <
BALL/MOLMEC/MMFF94/MMFF94.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
PLPScoring
:
public
ScoringFunction
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{
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public
:
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PLPScoring
(
AtomContainer
& receptor,
AtomContainer
& ligand,
Options
& options);
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PLPScoring
(
AtomContainer
& receptor,
Vector3
& hashgrid_origin,
Options
& options);
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void
setLigand
(
AtomContainer
* sys);
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protected
:
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AtomTypes
&
getAtomTypes
();
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void
setup
();
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void
setAtomType
(
Atom
* atom,
const
String
& type_name);
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double
getES
();
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AtomTypes
atom_types_
;
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};
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}
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#endif
// BALL_SCORING_FUNCTIONS_PLPSCORING_H
scoringFunction.h
MMFF94.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::TVector3< float >
BALL::AtomTypes
Definition
atomTypes.h:30
BALL::ScoringFunction
Definition
scoringFunction.h:29
BALL::PLPScoring
Definition
PLPScoring.h:16
BALL::PLPScoring::getES
double getES()
BALL::PLPScoring::atom_types_
AtomTypes atom_types_
Definition
PLPScoring.h:33
BALL::PLPScoring::PLPScoring
PLPScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::PLPScoring::setup
void setup()
BALL::PLPScoring::setAtomType
void setAtomType(Atom *atom, const String &type_name)
BALL::PLPScoring::setLigand
void setLigand(AtomContainer *sys)
BALL::PLPScoring::getAtomTypes
AtomTypes & getAtomTypes()
BALL::PLPScoring::PLPScoring
PLPScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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