BALL
1.5.0
include
BALL
SCORING
FUNCTIONS
slickScore.h
Go to the documentation of this file.
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// $Id: slickScore.h,v 1.2 2006/05/21 18:15:29 anker Exp $
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#ifndef BALL_SCORING_FUNCTIONS_SLICKSCORE_H
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#define BALL_SCORING_FUNCTIONS_SLICKSCORE_H
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#ifndef BALL_COMMON_H
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# include <
BALL/common.h
>
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#endif
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#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
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# include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#endif
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#ifndef BALL_KERNEL_SYSTEM_H
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# include <
BALL/KERNEL/system.h
>
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#endif
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#ifndef BALL_DATATYPE_HASHMAP_H
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# include <
BALL/DATATYPE/hashMap.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
SLICKScore
:
public
ScoringFunction
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{
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public
:
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struct
Option
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{
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static
const
char
*
CONST
;
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static
const
char
*
CHPI
;
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static
const
char
*
HB
;
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static
const
char
*
VDW
;
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static
const
char
*
POLAR
;
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};
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struct
Default
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{
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static
const
float
CONST
;
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static
const
float
CHPI
;
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static
const
float
HB
;
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static
const
float
VDW
;
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static
const
float
POLAR
;
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};
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BALL_CREATE
(
SLICKScore
)
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SLICKScore
()
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;
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SLICKScore
(
Molecule
& protein,
Molecule
& ligand,
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Options
& options)
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;
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SLICKScore
(const
SLICKScore
& slick)
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;
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virtual ~
SLICKScore
()
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;
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const
SLICKScore
& operator = (const
SLICKScore
& slick)
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;
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virtual
void
clear()
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;
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bool
setup();
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double
getVDWScore() const
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;
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double
getCHPIScore() const
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;
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double
getPolarSolvationScore() const
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;
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double
getNonpolarSolvationScore() const
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;
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double
getHydrogenBondScore() const
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;
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private:
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/*_
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*/
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void
registerComponents_()
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;
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};
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}
// namespace BALL
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#endif // BALL_SCORING_FUNCTIONS_SLICKSCORE_H
BALL::SLICKScore::Option
Definition:
slickScore.h:38
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::SLICKScore::Default::CHPI
static const float CHPI
Definition:
slickScore.h:73
BALL::Options
Definition:
options.h:48
BALL::SLICKScore::Option::CHPI
static const char * CHPI
Definition:
slickScore.h:45
hashMap.h
BALL::Molecule
Definition:
molecule.h:31
BALL::SLICKScore::Option::HB
static const char * HB
Definition:
slickScore.h:49
BALL::SLICKScore::Option::POLAR
static const char * POLAR
Definition:
slickScore.h:57
BALL::SLICKScore::Option::VDW
static const char * VDW
Definition:
slickScore.h:53
BALL
Definition:
constants.h:13
BALL::SLICKScore::Option::CONST
static const char * CONST
Definition:
slickScore.h:41
BALL::SLICKScore::Default::HB
static const float HB
Definition:
slickScore.h:77
BALL::SLICKScore::Default::VDW
static const float VDW
Definition:
slickScore.h:81
BALL::SLICKScore
Definition:
slickScore.h:28
BALL::SLICKScore::Default::POLAR
static const float POLAR
Definition:
slickScore.h:85
scoringFunction.h
common.h
system.h
BALL::SLICKScore::Default::CONST
static const float CONST
Definition:
slickScore.h:69
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
BALL::SLICKScore::Default
Definition:
slickScore.h:65
BALL::ScoringFunction
Definition:
scoringFunction.h:29
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