BALL
1.5.0
include
BALL
SCORING
COMPONENTS
buriedPolar.h
Go to the documentation of this file.
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// ----------------------------------------------------
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// $Maintainer: Marcel Schumann $
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// $Authors: Slick-development Team, Marcel Schumann $
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// ----------------------------------------------------
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#ifndef BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
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#define BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
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#include <
BALL/SCORING/COMMON/scoringComponent.h
>
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#include <
BALL/SCORING/COMPONENTS/fresnoTypes.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
BuriedPolar
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:
public
ScoringComponent
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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
*
BP_R1_OFFSET
;
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static
const
char
*
BP_R2_OFFSET
;
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static
const
char
*
VERBOSITY
;
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};
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struct
Default
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{
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static
const
float
BP_R1_OFFSET
;
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static
const
float
BP_R2_OFFSET
;
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static
const
Size
VERBOSITY
;
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};
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BuriedPolar
(
ScoringFunction
& sf);
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BuriedPolar
(
const
BuriedPolar
& bp);
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virtual
~BuriedPolar
();
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const
BuriedPolar
& operator = (
const
BuriedPolar
& bp);
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void
clear
();
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bool
setup
();
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void
setupLigand
();
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double
updateScore
();
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void
update
(
const
vector<std::pair<Atom*, Atom*> >& pair_vector);
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private
:
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AtomPairVector
possible_buried_polar_interactions_;
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double
factor_;
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/*_ This length will be added to the sum of the van-der-Waals radii for
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obtaining the lower bound of the scoring function.
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*/
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double
r1_offset_;
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/*_ The upper bound for the scoring function is obtained by adding a
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constant to the lower bound.
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*/
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double
r2_offset_;
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Size
verbosity_;
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Size
getType(
Atom
* atom);
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bool
isBackboneAtom(
const
Atom
* atom);
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FresnoTypes
* receptor_fresno_types_;
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FresnoTypes
* ligand_fresno_types_;
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};
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}
// namespace BALL
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#endif // BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
BALL::BuriedPolar::Option::BP_R1_OFFSET
static const char * BP_R1_OFFSET
Definition:
buriedPolar.h:27
BALL::BuriedPolar::Default
Definition:
buriedPolar.h:35
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::BuriedPolar::Default::BP_R1_OFFSET
static const float BP_R1_OFFSET
Definition:
buriedPolar.h:36
BALL::BuriedPolar::updateScore
double updateScore()
BALL::BuriedPolar::Option::BP_R2_OFFSET
static const char * BP_R2_OFFSET
Definition:
buriedPolar.h:28
fresnoTypes.h
BALL::Atom
Definition:
atom.h:90
BALL::BuriedPolar::Option
Definition:
buriedPolar.h:26
BALL
Definition:
constants.h:13
BALL::BuriedPolar
Definition:
buriedPolar.h:21
scoringComponent.h
BALL::BuriedPolar::BuriedPolar
BuriedPolar(const BuriedPolar &bp)
BALL::BuriedPolar::Option::VERBOSITY
static const char * VERBOSITY
Definition:
buriedPolar.h:29
BALL::BuriedPolar::Default::VERBOSITY
static const Size VERBOSITY
Definition:
buriedPolar.h:38
BALL_SIZE_TYPE
BALL::ScoringComponent
Definition:
scoringComponent.h:21
BALL::BuriedPolar::BuriedPolar
BuriedPolar(ScoringFunction &sf)
BALL::BuriedPolar::setupLigand
void setupLigand()
BALL::BuriedPolar::Default::BP_R2_OFFSET
static const float BP_R2_OFFSET
Definition:
buriedPolar.h:37
BALL::BuriedPolar::~BuriedPolar
virtual ~BuriedPolar()
BALL::BuriedPolar::update
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
scoringFunction.h
BALL::BuriedPolar::clear
void clear()
BALL::BuriedPolar::setup
bool setup()
BALL::FresnoTypes
Definition:
fresnoTypes.h:16
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition:
scoringFunction.h:24
BALL::ScoringFunction
Definition:
scoringFunction.h:29
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