BALL
1.5.0
include
BALL
SCORING
COMPONENTS
lipophilic.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_LIPOPHILIC_H
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#define BALL_SCORING_COMPONENTS_LIPOPHILIC_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
Lipophilic
:
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
*
LIPO_R1_OFFSET
;
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static
const
char
*
LIPO_R2_OFFSET
;
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static
const
char
*
CREATE_INTERACTIONS_FILE
;
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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
LIPO_R1_OFFSET
;
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static
const
float
LIPO_R2_OFFSET
;
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static
const
bool
CREATE_INTERACTIONS_FILE
;
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static
const
Size
VERBOSITY
;
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};
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Lipophilic
(
ScoringFunction
& sf);
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Lipophilic
(
const
Lipophilic
& li);
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virtual
~
Lipophilic
();
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const
Lipophilic
& operator = (
const
Lipophilic
& li)
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throw
();
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virtual
void
clear()
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throw();
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bool
operator == (const
Lipophilic
& li) const
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throw();
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bool
setup();
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void
setupLigand();
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void
update(const
AtomPairVector
& pair_vector);
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double
updateScore();
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private:
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/*_
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*/
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AtomPairVector
possible_lipophilic_interactions_;
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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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bool
write_interactions_file_;
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Size
verbosity_;
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bool
isTypeKnown(
Atom
* atom);
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Size
getType(
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_LIPOPHILIC_H
BALL::Lipophilic::Default
Definition:
lipophilic.h:43
BALL::Lipophilic::Default::LIPO_R2_OFFSET
static const float LIPO_R2_OFFSET
Definition:
lipophilic.h:51
BALL::Lipophilic::Option::LIPO_R1_OFFSET
static const char * LIPO_R1_OFFSET
Definition:
lipophilic.h:26
BALL::Lipophilic
Definition:
lipophilic.h:17
BALL::Lipophilic::Default::LIPO_R1_OFFSET
static const float LIPO_R1_OFFSET
Definition:
lipophilic.h:47
fresnoTypes.h
BALL::Lipophilic::Option::LIPO_R2_OFFSET
static const char * LIPO_R2_OFFSET
Definition:
lipophilic.h:30
BALL::Atom
Definition:
atom.h:87
BALL::Lipophilic::Option::VERBOSITY
static const char * VERBOSITY
Definition:
lipophilic.h:38
BALL
Definition:
constants.h:12
BALL::Lipophilic::Default::CREATE_INTERACTIONS_FILE
static const bool CREATE_INTERACTIONS_FILE
Definition:
lipophilic.h:55
scoringComponent.h
BALL::Lipophilic::Option
Definition:
lipophilic.h:22
BALL::Lipophilic::Option::CREATE_INTERACTIONS_FILE
static const char * CREATE_INTERACTIONS_FILE
Definition:
lipophilic.h:34
BALL_SIZE_TYPE
BALL::ScoringComponent
Definition:
scoringComponent.h:20
scoringFunction.h
BALL::Lipophilic::Default::VERBOSITY
static const Size VERBOSITY
Definition:
lipophilic.h:59
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::FresnoTypes
Definition:
fresnoTypes.h:15
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition:
scoringFunction.h:24
BALL::ScoringFunction
Definition:
scoringFunction.h:28
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