Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Biomol::PDBData Class Reference

A datastructure for the storage of imported PDB data records (see [CTFILE]). More...

#include <PDBData.hpp>

Public Types

enum  RecordType {
  HEADER,
  OBSLTE,
  TITLE,
  SPLIT,
  CAVEAT,
  COMPND,
  SOURCE,
  KEYWDS,
  EXPDTA,
  AUTHOR,
  REVDAT,
  SPRSDE,
  JRNL,
  REMARK,
  DBREF,
  DBREF1,
  DBREF2,
  SEQADV,
  SEQRES,
  MODRES,
  HET,
  FORMUL,
  HETNAM,
  HETSYN,
  HELIX,
  SHEET,
  TURN,
  SSBOND,
  LINK,
  CISPEP,
  SITE,
  CRYST1,
  MTRIX1,
  MTRIX2,
  MTRIX3,
  ORIGX1,
  ORIGX2,
  ORIGX3,
  SCALE1,
  SCALE2,
  SCALE3,
  STRUCTURE_ID,
  DEPOSITION_DATE,
  RESOLUTION
}
 
typedef std::shared_ptr< PDBDataSharedPointer
 
typedef TypeToDataMap::value_type Record
 
typedef TypeToDataMap::const_iterator ConstRecordIterator
 
typedef TypeToDataMap::iterator RecordIterator
 

Public Member Functions

 PDBData ()
 
 PDBData (const PDBData &other)
 
void clear ()
 
std::size_t getNumRecords () const
 
bool isEmpty () const
 
bool containsRecord (const RecordType &type) const
 
RecordIterator getRecord (const RecordType &type)
 
ConstRecordIterator getRecord (const RecordType &type) const
 
std::string & getData (const RecordType &type)
 
const std::string & getData (const RecordType &type) const
 
void removeRecord (const RecordIterator &it)
 
bool removeRecord (const RecordType &type)
 
RecordIterator setRecord (const Record &rec)
 
RecordIterator setRecord (const RecordType &type, const std::string &data)
 
ConstRecordIterator getRecordsBegin () const
 
RecordIterator getRecordsBegin ()
 
ConstRecordIterator getRecordsEnd () const
 
RecordIterator getRecordsEnd ()
 
ConstRecordIterator begin () const
 
RecordIterator begin ()
 
ConstRecordIterator end () const
 
RecordIterator end ()
 

Detailed Description

A datastructure for the storage of imported PDB data records (see [CTFILE]).

Member Typedef Documentation

◆ SharedPointer

◆ Record

typedef TypeToDataMap::value_type CDPL::Biomol::PDBData::Record

◆ ConstRecordIterator

typedef TypeToDataMap::const_iterator CDPL::Biomol::PDBData::ConstRecordIterator

◆ RecordIterator

typedef TypeToDataMap::iterator CDPL::Biomol::PDBData::RecordIterator

Member Enumeration Documentation

◆ RecordType

Enumerator
HEADER 
OBSLTE 
TITLE 
SPLIT 
CAVEAT 
COMPND 
SOURCE 
KEYWDS 
EXPDTA 
AUTHOR 
REVDAT 
SPRSDE 
JRNL 
REMARK 
DBREF 
DBREF1 
DBREF2 
SEQADV 
SEQRES 
MODRES 
HET 
FORMUL 
HETNAM 
HETSYN 
HELIX 
SHEET 
TURN 
SSBOND 
LINK 
CISPEP 
SITE 
CRYST1 
MTRIX1 
MTRIX2 
MTRIX3 
ORIGX1 
ORIGX2 
ORIGX3 
SCALE1 
SCALE2 
SCALE3 
STRUCTURE_ID 
DEPOSITION_DATE 
RESOLUTION 

Constructor & Destructor Documentation

◆ PDBData() [1/2]

CDPL::Biomol::PDBData::PDBData ( )
inline

◆ PDBData() [2/2]

CDPL::Biomol::PDBData::PDBData ( const PDBData other)
inline

Member Function Documentation

◆ clear()

void CDPL::Biomol::PDBData::clear ( )

◆ getNumRecords()

std::size_t CDPL::Biomol::PDBData::getNumRecords ( ) const

◆ isEmpty()

bool CDPL::Biomol::PDBData::isEmpty ( ) const

◆ containsRecord()

bool CDPL::Biomol::PDBData::containsRecord ( const RecordType type) const

◆ getRecord() [1/2]

RecordIterator CDPL::Biomol::PDBData::getRecord ( const RecordType type)

◆ getRecord() [2/2]

ConstRecordIterator CDPL::Biomol::PDBData::getRecord ( const RecordType type) const

◆ getData() [1/2]

std::string& CDPL::Biomol::PDBData::getData ( const RecordType type)

◆ getData() [2/2]

const std::string& CDPL::Biomol::PDBData::getData ( const RecordType type) const

◆ removeRecord() [1/2]

void CDPL::Biomol::PDBData::removeRecord ( const RecordIterator it)

◆ removeRecord() [2/2]

bool CDPL::Biomol::PDBData::removeRecord ( const RecordType type)

◆ setRecord() [1/2]

RecordIterator CDPL::Biomol::PDBData::setRecord ( const Record rec)

◆ setRecord() [2/2]

RecordIterator CDPL::Biomol::PDBData::setRecord ( const RecordType type,
const std::string &  data 
)

◆ getRecordsBegin() [1/2]

ConstRecordIterator CDPL::Biomol::PDBData::getRecordsBegin ( ) const

◆ getRecordsBegin() [2/2]

RecordIterator CDPL::Biomol::PDBData::getRecordsBegin ( )

◆ getRecordsEnd() [1/2]

ConstRecordIterator CDPL::Biomol::PDBData::getRecordsEnd ( ) const

◆ getRecordsEnd() [2/2]

RecordIterator CDPL::Biomol::PDBData::getRecordsEnd ( )

◆ begin() [1/2]

ConstRecordIterator CDPL::Biomol::PDBData::begin ( ) const

◆ begin() [2/2]

RecordIterator CDPL::Biomol::PDBData::begin ( )

◆ end() [1/2]

ConstRecordIterator CDPL::Biomol::PDBData::end ( ) const

◆ end() [2/2]

RecordIterator CDPL::Biomol::PDBData::end ( )

The documentation for this class was generated from the following file: