BALL
1.5.0
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include
BALL
SCORING
COMPONENTS
fresnoTypes.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_FRESNOTYPES_H
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#define BALL_SCORING_COMPONENTS_FRESNOTYPES_H
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#include <
BALL/SCORING/COMMON/scoringComponent.h
>
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#include <
BALL/KERNEL/system.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
FresnoTypes
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{
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public
:
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enum
TypeAssignment
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{
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ASSIGNMENT__ELDRIDGE
,
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ASSIGNMENT__FRESNO
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};
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enum
FresnoType
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{
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UNKNOWN
,
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LIPOPHILIC
,
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HBOND_DONOR
,
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HBOND_ACCEPTOR_DONOR
,
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HBOND_ACCEPTOR
,
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HBOND_HYDROGEN
,
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POLAR
,
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METAL
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};
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FresnoTypes
(
AtomContainer
* system);
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virtual
~FresnoTypes
() {}
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virtual
bool
setup
();
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const
HashMap<const Atom*, Size>
*
getTypeMap
()
const
;
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private
:
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AtomContainer
* container_;
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//_ The hash map containing the mapping of atom pointers to atom types
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HashMap<const Atom*, Size>
type_map_;
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};
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}
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#endif
// BALL_SCORING_COMPONENTS_FRESNOTYPES_H
scoringComponent.h
BALL
Definition
constants.h:13
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition
hashMap.h:74
BALL::AtomContainer
Definition
atomContainer.h:32
BALL::FresnoTypes
Definition
fresnoTypes.h:16
BALL::FresnoTypes::getTypeMap
const HashMap< const Atom *, Size > * getTypeMap() const
BALL::FresnoTypes::FresnoType
FresnoType
Definition
fresnoTypes.h:34
BALL::FresnoTypes::HBOND_HYDROGEN
@ HBOND_HYDROGEN
Definition
fresnoTypes.h:80
BALL::FresnoTypes::HBOND_ACCEPTOR
@ HBOND_ACCEPTOR
Definition
fresnoTypes.h:76
BALL::FresnoTypes::HBOND_ACCEPTOR_DONOR
@ HBOND_ACCEPTOR_DONOR
Definition
fresnoTypes.h:65
BALL::FresnoTypes::UNKNOWN
@ UNKNOWN
Definition
fresnoTypes.h:37
BALL::FresnoTypes::LIPOPHILIC
@ LIPOPHILIC
Definition
fresnoTypes.h:47
BALL::FresnoTypes::POLAR
@ POLAR
Definition
fresnoTypes.h:98
BALL::FresnoTypes::HBOND_DONOR
@ HBOND_DONOR
Definition
fresnoTypes.h:56
BALL::FresnoTypes::FresnoTypes
FresnoTypes(AtomContainer *system)
BALL::FresnoTypes::setup
virtual bool setup()
BALL::FresnoTypes::TypeAssignment
TypeAssignment
Definition
fresnoTypes.h:21
BALL::FresnoTypes::ASSIGNMENT__ELDRIDGE
@ ASSIGNMENT__ELDRIDGE
Definition
fresnoTypes.h:24
BALL::FresnoTypes::~FresnoTypes
virtual ~FresnoTypes()
Definition
fresnoTypes.h:106
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
system.h
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