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BALL::PDB Namespace Reference
[Molecular structure file formats]

PDB namespace. More...

Classes
struct BALL::PDB::RecordTypeFormat
struct BALL::PDB::Residue
struct BALL::PDB::RecordUNKNOWN
struct BALL::PDB::RecordANISOU
struct BALL::PDB::RecordATOM
struct BALL::PDB::RecordAUTHOR
struct BALL::PDB::RecordCAVEAT
struct BALL::PDB::RecordCISPEP
struct BALL::PDB::RecordCOMPND
struct BALL::PDB::RecordCONECT
struct BALL::PDB::RecordCRYST1
struct BALL::PDB::RecordCRYST1::UnitCell
struct BALL::PDB::RecordDBREF
struct BALL::PDB::RecordDBREF::InitialSequence
struct BALL::PDB::RecordDBREF::EndingSequence
struct BALL::PDB::RecordDBREF::InitialDatabaseSegment
struct BALL::PDB::RecordDBREF::EndingDatabaseSegment
struct BALL::PDB::RecordEND
struct BALL::PDB::RecordENDMDL
struct BALL::PDB::RecordEXPDTA
struct BALL::PDB::RecordFORMUL
struct BALL::PDB::RecordFTNOTE
struct BALL::PDB::RecordHEADER
struct BALL::PDB::RecordHELIX
struct BALL::PDB::RecordHET
struct BALL::PDB::RecordHETATM
struct BALL::PDB::RecordHETNAM
struct BALL::PDB::RecordHETSYN
struct BALL::PDB::RecordHYDBND
struct BALL::PDB::RecordHYDBND::HydrogenPartnerAtom
struct BALL::PDB::RecordHYDBND::HydrogenAtom
struct BALL::PDB::RecordJRNL
struct BALL::PDB::RecordKEYWDS
struct BALL::PDB::RecordLINK
struct BALL::PDB::RecordLINK::LinkPartner
struct BALL::PDB::RecordMASTER
struct BALL::PDB::RecordMODEL
struct BALL::PDB::RecordMODRES
struct BALL::PDB::RecordMTRIX1
struct BALL::PDB::RecordMTRIX2
struct BALL::PDB::RecordMTRIX3
struct BALL::PDB::RecordOBSLTE
struct BALL::PDB::RecordORIGX1
struct BALL::PDB::RecordORIGX2
struct BALL::PDB::RecordORIGX3
struct BALL::PDB::RecordREMARK
struct BALL::PDB::RecordREVDAT
struct BALL::PDB::RecordSCALE1
struct BALL::PDB::RecordSCALE2
struct BALL::PDB::RecordSCALE3
struct BALL::PDB::RecordSEQADV
struct BALL::PDB::RecordSEQRES
struct BALL::PDB::RecordSHEET
struct BALL::PDB::RecordSIGATM
struct BALL::PDB::RecordSIGUIJ
struct BALL::PDB::RecordSITE
struct BALL::PDB::RecordSLTBRG
struct BALL::PDB::RecordSLTBRG::PartnerAtom
struct BALL::PDB::RecordSOURCE
struct BALL::PDB::RecordSPRSDE
struct BALL::PDB::RecordSSBOND
struct BALL::PDB::RecordTER
struct BALL::PDB::RecordTITLE
struct BALL::PDB::RecordTURN
struct BALL::PDB::RecordTVECT
struct BALL::PDB::BookKeeping
This struct contains the number of records in a PDB file as required for the MASTER record. More...
struct BALL::PDB::Structure
struct BALL::PDB::Structure::AtomEntry
struct BALL::PDB::Structure::ConectAtomList
struct BALL::PDB::AdditionalAtomInfo
A structure tracking the current values of all auxiliary information required to write ATOM or HETATM records. More...

Some typedefs for simplifying parsing.
typedef char AChar
typedef char Atom [5]
typedef char Character
typedef long Continuation
typedef char Date [10]
typedef char IDcode [5]
typedef long Integer
typedef char PDBList [SIZE_OF_PDB_RECORD_LINE+1]
typedef char LString [SIZE_OF_PDB_RECORD_LINE+1]
typedef char LString2 [3]
typedef char LString3 [4]
typedef char LString4 [5]
typedef char LString5 [6]
typedef char LString6 [7]
typedef char LString7 [8]
typedef char LString8 [9]
typedef char LString9 [10]
typedef char LString10 [11]
typedef char LString11 [12]
typedef char LString12 [13]
typedef char LString13 [14]
typedef char LString21 [22]
typedef double Real
typedef char RecordName [7]
typedef char ResidueName [4]
typedef char SList [SIZE_OF_PDB_RECORD_LINE+1]
typedef char Specification [SIZE_OF_PDB_RECORD_LINE+1]
typedef char SpecificationList [SIZE_OF_PDB_RECORD_LINE+1]
typedef char PDBString [SIZE_OF_PDB_RECORD_LINE+1]
typedef char String2 [3]
typedef char String3 [4]
typedef char String4 [5]
typedef char String5 [6]
typedef char String40 [41]
typedef long SymmetryOperator

PDB record format definitions
BALL_EXPORT const char * FORMAT_UNKNOWN
BALL_EXPORT const char * FORMAT_ANISOU
BALL_EXPORT const char * FORMAT_ATOM
BALL_EXPORT const char * FORMAT_ATOM_PARTIAL_CRG
BALL_EXPORT const char * FORMAT_AUTHOR
BALL_EXPORT const char * FORMAT_CAVEAT
BALL_EXPORT const char * FORMAT_CISPEP
BALL_EXPORT const char * FORMAT_COMPND
BALL_EXPORT const char * FORMAT_CONECT
BALL_EXPORT const char * FORMAT_CRYST1
BALL_EXPORT const char * FORMAT_DBREF
BALL_EXPORT const char * FORMAT_END
BALL_EXPORT const char * FORMAT_ENDMDL
BALL_EXPORT const char * FORMAT_EXPDTA
BALL_EXPORT const char * FORMAT_FORMUL
BALL_EXPORT const char * FORMAT_FTNOTE
BALL_EXPORT const char * FORMAT_HEADER
BALL_EXPORT const char * FORMAT_HELIX
BALL_EXPORT const char * FORMAT_HET
BALL_EXPORT const char * FORMAT_HETATM
BALL_EXPORT const char * FORMAT_HETNAM
BALL_EXPORT const char * FORMAT_HETSYN
BALL_EXPORT const char * FORMAT_HYDBND
BALL_EXPORT const char * FORMAT_JRNL
BALL_EXPORT const char * FORMAT_KEYWDS
BALL_EXPORT const char * FORMAT_LINK
BALL_EXPORT const char * FORMAT_MASTER
BALL_EXPORT const char * FORMAT_MODEL
BALL_EXPORT const char * FORMAT_MODRES
BALL_EXPORT const char * FORMAT_MTRIX1
BALL_EXPORT const char * FORMAT_MTRIX2
BALL_EXPORT const char * FORMAT_MTRIX3
BALL_EXPORT const char * FORMAT_OBSLTE
BALL_EXPORT const char * FORMAT_ORIGX1
BALL_EXPORT const char * FORMAT_ORIGX2
BALL_EXPORT const char * FORMAT_ORIGX3
BALL_EXPORT const char * FORMAT_REMARK
BALL_EXPORT const char * FORMAT_REVDAT
BALL_EXPORT const char * FORMAT_SCALE1
BALL_EXPORT const char * FORMAT_SCALE2
BALL_EXPORT const char * FORMAT_SCALE3
BALL_EXPORT const char * FORMAT_SEQADV
BALL_EXPORT const char * FORMAT_SEQRES
BALL_EXPORT const char * FORMAT_SHEET
BALL_EXPORT const char * FORMAT_SIGATM
BALL_EXPORT const char * FORMAT_SIGUIJ
BALL_EXPORT const char * FORMAT_SITE
BALL_EXPORT const char * FORMAT_SLTBRG
BALL_EXPORT const char * FORMAT_SOURCE
BALL_EXPORT const char * FORMAT_SPRSDE
BALL_EXPORT const char * FORMAT_SSBOND
BALL_EXPORT const char * FORMAT_TER
BALL_EXPORT const char * FORMAT_TITLE
BALL_EXPORT const char * FORMAT_TURN
BALL_EXPORT const char * FORMAT_TVECT

PDB record tag names
BALL_EXPORT const char * RECORD_TAG_ANISOU
BALL_EXPORT const char * RECORD_TAG_ATOM
BALL_EXPORT const char * RECORD_TAG_AUTHOR
BALL_EXPORT const char * RECORD_TAG_CAVEAT
BALL_EXPORT const char * RECORD_TAG_CISPEP
BALL_EXPORT const char * RECORD_TAG_COMPND
BALL_EXPORT const char * RECORD_TAG_CONECT
BALL_EXPORT const char * RECORD_TAG_CRYST1
BALL_EXPORT const char * RECORD_TAG_DBREF
BALL_EXPORT const char * RECORD_TAG_END
BALL_EXPORT const char * RECORD_TAG_ENDMDL
BALL_EXPORT const char * RECORD_TAG_EXPDTA
BALL_EXPORT const char * RECORD_TAG_FORMUL
BALL_EXPORT const char * RECORD_TAG_FTNOTE
BALL_EXPORT const char * RECORD_TAG_HEADER
BALL_EXPORT const char * RECORD_TAG_HELIX
BALL_EXPORT const char * RECORD_TAG_HET
BALL_EXPORT const char * RECORD_TAG_HETATM
BALL_EXPORT const char * RECORD_TAG_HETNAM
BALL_EXPORT const char * RECORD_TAG_HETSYN
BALL_EXPORT const char * RECORD_TAG_HYDBND
BALL_EXPORT const char * RECORD_TAG_JRNL
BALL_EXPORT const char * RECORD_TAG_KEYWDS
BALL_EXPORT const char * RECORD_TAG_LINK
BALL_EXPORT const char * RECORD_TAG_MASTER
BALL_EXPORT const char * RECORD_TAG_MODEL
BALL_EXPORT const char * RECORD_TAG_MODRES
BALL_EXPORT const char * RECORD_TAG_MTRIX1
BALL_EXPORT const char * RECORD_TAG_MTRIX2
BALL_EXPORT const char * RECORD_TAG_MTRIX3
BALL_EXPORT const char * RECORD_TAG_OBSLTE
BALL_EXPORT const char * RECORD_TAG_ORIGX1
BALL_EXPORT const char * RECORD_TAG_ORIGX2
BALL_EXPORT const char * RECORD_TAG_ORIGX3
BALL_EXPORT const char * RECORD_TAG_REMARK
BALL_EXPORT const char * RECORD_TAG_REVDAT
BALL_EXPORT const char * RECORD_TAG_SCALE1
BALL_EXPORT const char * RECORD_TAG_SCALE2
BALL_EXPORT const char * RECORD_TAG_SCALE3
BALL_EXPORT const char * RECORD_TAG_SEQADV
BALL_EXPORT const char * RECORD_TAG_SEQRES
BALL_EXPORT const char * RECORD_TAG_SHEET
BALL_EXPORT const char * RECORD_TAG_SIGATM
BALL_EXPORT const char * RECORD_TAG_SIGUIJ
BALL_EXPORT const char * RECORD_TAG_SITE
BALL_EXPORT const char * RECORD_TAG_SLTBRG
BALL_EXPORT const char * RECORD_TAG_SOURCE
BALL_EXPORT const char * RECORD_TAG_SPRSDE
BALL_EXPORT const char * RECORD_TAG_SSBOND
BALL_EXPORT const char * RECORD_TAG_TER
BALL_EXPORT const char * RECORD_TAG_TITLE
BALL_EXPORT const char * RECORD_TAG_TURN
BALL_EXPORT const char * RECORD_TAG_TVECT

Enumerations
enum { SIZE_OF_PDB_RECORD_LINE = 80, SIZE_OF_PDB_LINE_BUFFER = 256, SIZE_OF_FORMAT_STRING_BUFFER = 256 }
enum RecordType {
RECORD_TYPE__UNKNOWN = 0, RECORD_TYPE__ANISOU, RECORD_TYPE__ATOM, RECORD_TYPE__AUTHOR,
RECORD_TYPE__CAVEAT, RECORD_TYPE__CISPEP, RECORD_TYPE__COMPND, RECORD_TYPE__CONECT,
RECORD_TYPE__CRYST1, RECORD_TYPE__DBREF, RECORD_TYPE__END, RECORD_TYPE__ENDMDL,
RECORD_TYPE__EXPDTA, RECORD_TYPE__FORMUL, RECORD_TYPE__FTNOTE, RECORD_TYPE__HEADER,
RECORD_TYPE__HELIX, RECORD_TYPE__HET, RECORD_TYPE__HETATM, RECORD_TYPE__HETNAM,
RECORD_TYPE__HETSYN, RECORD_TYPE__HYDBND, RECORD_TYPE__JRNL, RECORD_TYPE__KEYWDS,
RECORD_TYPE__LINK, RECORD_TYPE__MASTER, RECORD_TYPE__MODEL, RECORD_TYPE__MODRES,
RECORD_TYPE__MTRIX1, RECORD_TYPE__MTRIX2, RECORD_TYPE__MTRIX3, RECORD_TYPE__OBSLTE,
RECORD_TYPE__ORIGX1, RECORD_TYPE__ORIGX2, RECORD_TYPE__ORIGX3, RECORD_TYPE__REMARK,
RECORD_TYPE__REVDAT, RECORD_TYPE__SCALE1, RECORD_TYPE__SCALE2, RECORD_TYPE__SCALE3,
RECORD_TYPE__SEQADV, RECORD_TYPE__SEQRES, RECORD_TYPE__SHEET, RECORD_TYPE__SIGATM,
RECORD_TYPE__SIGUIJ, RECORD_TYPE__SITE, RECORD_TYPE__SLTBRG, RECORD_TYPE__SOURCE,
RECORD_TYPE__SPRSDE, RECORD_TYPE__SSBOND, RECORD_TYPE__TER, RECORD_TYPE__TITLE,
RECORD_TYPE__TURN, RECORD_TYPE__TVECT, NUMBER_OF_REGISTERED_RECORD_TYPES, ALL_RECORD_TYPES
}
The record types of a PDB file. More...

Variables
BALL_EXPORT const RecordTypeFormat RECORD_TYPE_FORMAT []
Maps all record formats and tags to the record type.

Detailed Description

PDB namespace.

This namespace collects some type and format definitions related to the PDB format. It is used by and probably not of much use outside this class.

Enumeration Type Documentation

enum RecordType

The record types of a PDB file.

Variable Documentation

BALL_EXPORT const RecordTypeFormat BALL::PDB::RECORD_TYPE_FORMAT[]

Maps all record formats and tags to the record type.
 
 
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