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AtomSet Class Reference

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#include "atom_set.hpp"
(Private to src/app/cn3d.)

+ Inheritance diagram for AtomSet:
+ Collaboration diagram for AtomSet:

Public Types

typedef std::list< const std::string * > EnsembleList
 

Public Member Functions

 AtomSet (StructureBase *parent, const ncbi::objects::CAtomic_coordinates &coords)
 
 ~AtomSet (void)
 
bool SetActiveEnsemble (const std::string *ensemble)
 
const AtomCoordGetAtom (const AtomPntr &atom, bool getAny=false, bool suppressWarning=false) const
 
const std::stringGetActiveEnsemble (void) const
 
bool HasTemp (void) const
 
bool HasOccup (void) const
 
bool HasAlt (void) const
 
- Public Member Functions inherited from StructureBase
 StructureBase (StructureBase *parent)
 
virtual ~StructureBase (void)
 
virtual bool DrawAll (const AtomSet *atomSet=NULL) const
 
virtual bool Draw (const AtomSet *atomSet=NULL) const
 
template<class T >
bool GetParentOfType (const T **ptr, bool warnIfNotFound=true) const
 

Public Attributes

EnsembleList ensembles
 
- Public Attributes inherited from StructureBase
StructureSetparentSet
 

Private Types

typedef std::pair< int, std::pair< int, int > > AtomPntrKey
 
typedef std::list< const AtomCoord * > AtomAltList
 
typedef std::map< AtomPntrKey, AtomAltListAtomMap
 

Private Member Functions

AtomPntrKey MakeKey (const AtomPntr &ap) const
 

Private Attributes

AtomMap atomMap
 
const std::stringactiveEnsemble
 

Friends

class StructureSet
 

Detailed Description

Definition at line 80 of file atom_set.hpp.

Member Typedef Documentation

◆ AtomAltList

typedef std::list< const AtomCoord * > AtomSet::AtomAltList
private

Definition at line 107 of file atom_set.hpp.

◆ AtomMap

typedef std::map< AtomPntrKey, AtomAltList > AtomSet::AtomMap
private

Definition at line 108 of file atom_set.hpp.

◆ AtomPntrKey

typedef std::pair< int, std::pair < int, int > > AtomSet::AtomPntrKey
private

Definition at line 102 of file atom_set.hpp.

◆ EnsembleList

typedef std::list< const std::string * > AtomSet::EnsembleList

Definition at line 88 of file atom_set.hpp.

Constructor & Destructor Documentation

◆ AtomSet()

AtomSet::AtomSet ( StructureBase parent,
const ncbi::objects::CAtomic_coordinates &  coords 
)

◆ ~AtomSet()

AtomSet::~AtomSet ( void  )

Definition at line 224 of file atom_set.cpp.

References ensembles, and i.

Member Function Documentation

◆ GetActiveEnsemble()

const std::string* AtomSet::GetActiveEnsemble ( void  ) const
inline

Definition at line 113 of file atom_set.hpp.

References activeEnsemble.

◆ GetAtom()

const AtomCoord * AtomSet::GetAtom ( const AtomPntr atom,
bool  getAny = false,
bool  suppressWarning = false 
) const

◆ HasAlt()

bool AtomSet::HasAlt ( void  ) const
inline

Definition at line 116 of file atom_set.hpp.

References atomMap.

◆ HasOccup()

bool AtomSet::HasOccup ( void  ) const
inline

Definition at line 115 of file atom_set.hpp.

References atomMap.

◆ HasTemp()

bool AtomSet::HasTemp ( void  ) const
inline

Definition at line 114 of file atom_set.hpp.

References atomMap.

◆ MakeKey()

AtomPntrKey AtomSet::MakeKey ( const AtomPntr ap) const
inlineprivate

Definition at line 103 of file atom_set.hpp.

References AtomPntr::aID, AtomPntr::mID, and AtomPntr::rID.

Referenced by GetAtom().

◆ SetActiveEnsemble()

bool AtomSet::SetActiveEnsemble ( const std::string ensemble)

Definition at line 235 of file atom_set.cpp.

References activeEnsemble, ensembles, and ERRORMSG.

Friends And Related Function Documentation

◆ StructureSet

friend class StructureSet
friend

Definition at line 82 of file atom_set.hpp.

Member Data Documentation

◆ activeEnsemble

const std::string* AtomSet::activeEnsemble
private

Definition at line 110 of file atom_set.hpp.

Referenced by GetActiveEnsemble(), GetAtom(), and SetActiveEnsemble().

◆ atomMap

AtomMap AtomSet::atomMap
private

Definition at line 109 of file atom_set.hpp.

Referenced by GetAtom(), HasAlt(), HasOccup(), and HasTemp().

◆ ensembles

EnsembleList AtomSet::ensembles

Definition at line 89 of file atom_set.hpp.

Referenced by ChemicalGraph::ChemicalGraph(), SetActiveEnsemble(), and ~AtomSet().


The documentation for this class was generated from the following files:
Modified on Sat Mar 02 10:53:28 2024 by modify_doxy.py rev. 669887