BALL
1.5.0
include
BALL
SCORING
FUNCTIONS
slickEnergy.h
Go to the documentation of this file.
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// $Id: slickEnergy.h,v 1.4 2006/05/21 18:15:28 anker Exp $
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#ifndef BALL_SCORING_FUNCTIONS_SLICKENERGY_H
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#define BALL_SCORING_FUNCTIONS_SLICKENERGY_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_SCORING_FUNCTION_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
SLICKEnergy
:
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
*
NONPOLAR
;
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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
NONPOLAR
;
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static
const
float
POLAR
;
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};
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BALL_CREATE
(
SLICKEnergy
)
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SLICKEnergy
();
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SLICKEnergy
(
Molecule
& protein,
Molecule
& ligand);
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SLICKEnergy
(
Molecule
& protein,
Molecule
& ligand,
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Options
& options);
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SLICKEnergy
(const
SLICKEnergy
& slick);
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virtual ~
SLICKEnergy
();
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const
SLICKEnergy
& operator = (const
SLICKEnergy
& slick);
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virtual
void
clear();
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bool
setup();
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double
getCHPIScore() const;
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double
getHydrogenBondScore() const;
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double
getVDWScore() const;
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double
getPolarSolvationScore() const;
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double
getNonpolarSolvationScore() const;
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private:
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void
registerComponents_();
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};
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}
// namespace BALL
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#endif // BALL_SCORING_FUNCTIONS_SLICKENERGY_H
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::SLICKEnergy::Option::VDW
static const char * VDW
Definition:
slickEnergy.h:52
BALL::SLICKEnergy::Option::CONST
static const char * CONST
Definition:
slickEnergy.h:40
BALL::SLICKEnergy::Default::CHPI
static const float CHPI
Definition:
slickEnergy.h:75
BALL::Options
Definition:
options.h:48
hashMap.h
BALL::Molecule
Definition:
molecule.h:31
BALL::SLICKEnergy
Definition:
slickEnergy.h:28
BALL::SLICKEnergy::Option::POLAR
static const char * POLAR
Definition:
slickEnergy.h:60
BALL::SLICKEnergy::Default::NONPOLAR
static const float NONPOLAR
Definition:
slickEnergy.h:87
BALL::SLICKEnergy::Option::CHPI
static const char * CHPI
Definition:
slickEnergy.h:44
BALL::SLICKEnergy::Default
Definition:
slickEnergy.h:68
BALL
Definition:
constants.h:13
BALL::SLICKEnergy::Default::CONST
static const float CONST
Definition:
slickEnergy.h:71
scoringFunction.h
common.h
BALL::SLICKEnergy::Default::VDW
static const float VDW
Definition:
slickEnergy.h:83
BALL::SLICKEnergy::Default::POLAR
static const float POLAR
Definition:
slickEnergy.h:91
system.h
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
BALL::SLICKEnergy::Option::NONPOLAR
static const char * NONPOLAR
Definition:
slickEnergy.h:56
BALL::SLICKEnergy::Default::HB
static const float HB
Definition:
slickEnergy.h:79
BALL::SLICKEnergy::Option
Definition:
slickEnergy.h:37
BALL::SLICKEnergy::Option::HB
static const char * HB
Definition:
slickEnergy.h:48
BALL::ScoringFunction
Definition:
scoringFunction.h:29
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