BALL  1.4.79
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Molecular structure file formats

Namespaces

 BALL::PDB
 

Classes

class  BALL::AntechamberFile
 
class  BALL::CIFFile
 
class  BALL::CIFFile::Item
 
class  BALL::CIFFile::SaveFrame
 
class  BALL::CIFFile::Datacontent
 
class  BALL::CIFFile::Datablock
 
struct  BALL::CIFFile::State
 
class  BALL::GAMESSDatFile
 
class  BALL::GAMESSDatFile::block
 
class  BALL::GAMESSLogFile
 
class  BALL::GenericMolFile
 
class  BALL::HINFile
 
class  BALL::KCFFile
 
class  BALL::MOL2File
 
struct  BALL::MOL2File::SetStruct
 A class used for storing TRIPOS sets. More...
 
struct  BALL::MOL2File::AtomStruct
 
struct  BALL::MOL2File::BondStruct
 
struct  BALL::MOL2File::MoleculeStruct
 
struct  BALL::MOL2File::SubstructureStruct
 
struct  BALL::MOL2File::CommentStruct
 
class  BALL::MOLFile
 
struct  BALL::MOLFile::Property
 
class  BALL::MOLFile::CountsStruct
 
class  BALL::MOPACInputFile
 
class  BALL::MOPACOutputFile
 
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::RecordCON06
 
struct  BALL::PDB::RecordCON061
 
struct  BALL::PDB::RecordCON062
 
struct  BALL::PDB::RecordCON063
 
struct  BALL::PDB::RecordCON064
 
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
 
struct  BALL::PDB::Structure
 
struct  BALL::PDB::Structure::AtomEntry
 
struct  BALL::PDB::Structure::ConectAtomList
 
struct  BALL::PDB::Structure::UnitCellInfo
 
struct  BALL::PDB::Structure::NCSMatrix
 
struct  BALL::PDB::AdditionalAtomInfo
 
class  BALL::SDFile
 
class  BALL::XYZFile
 

Enumerations

enum  { BALL::PDB::SIZE_OF_PDB_RECORD_LINE = 80, BALL::PDB::SIZE_OF_PDB_LINE_BUFFER = 256, BALL::PDB::SIZE_OF_FORMAT_STRING_BUFFER = 256 }
 
enum  BALL::PDB::RecordType {
  BALL::PDB::RECORD_TYPE__UNKNOWN = 0, BALL::PDB::RECORD_TYPE__ANISOU, BALL::PDB::RECORD_TYPE__ATOM, BALL::PDB::RECORD_TYPE__AUTHOR,
  BALL::PDB::RECORD_TYPE__CAVEAT, BALL::PDB::RECORD_TYPE__CISPEP, BALL::PDB::RECORD_TYPE__COMPND, BALL::PDB::RECORD_TYPE__CONECT,
  BALL::PDB::RECORD_TYPE__CON06, BALL::PDB::RECORD_TYPE__CON061, BALL::PDB::RECORD_TYPE__CON062, BALL::PDB::RECORD_TYPE__CON063,
  BALL::PDB::RECORD_TYPE__CON064, BALL::PDB::RECORD_TYPE__CRYST1, BALL::PDB::RECORD_TYPE__DBREF, BALL::PDB::RECORD_TYPE__END,
  BALL::PDB::RECORD_TYPE__ENDMDL, BALL::PDB::RECORD_TYPE__EXPDTA, BALL::PDB::RECORD_TYPE__FORMUL, BALL::PDB::RECORD_TYPE__FTNOTE,
  BALL::PDB::RECORD_TYPE__HEADER, BALL::PDB::RECORD_TYPE__HELIX, BALL::PDB::RECORD_TYPE__HET, BALL::PDB::RECORD_TYPE__HETATM,
  BALL::PDB::RECORD_TYPE__HETNAM, BALL::PDB::RECORD_TYPE__HETSYN, BALL::PDB::RECORD_TYPE__HYDBND, BALL::PDB::RECORD_TYPE__JRNL,
  BALL::PDB::RECORD_TYPE__KEYWDS, BALL::PDB::RECORD_TYPE__LINK, BALL::PDB::RECORD_TYPE__MASTER, BALL::PDB::RECORD_TYPE__MODEL,
  BALL::PDB::RECORD_TYPE__MODRES, BALL::PDB::RECORD_TYPE__MTRIX1, BALL::PDB::RECORD_TYPE__MTRIX2, BALL::PDB::RECORD_TYPE__MTRIX3,
  BALL::PDB::RECORD_TYPE__OBSLTE, BALL::PDB::RECORD_TYPE__ORIGX1, BALL::PDB::RECORD_TYPE__ORIGX2, BALL::PDB::RECORD_TYPE__ORIGX3,
  BALL::PDB::RECORD_TYPE__REMARK, BALL::PDB::RECORD_TYPE__REVDAT, BALL::PDB::RECORD_TYPE__SCALE1, BALL::PDB::RECORD_TYPE__SCALE2,
  BALL::PDB::RECORD_TYPE__SCALE3, BALL::PDB::RECORD_TYPE__SEQADV, BALL::PDB::RECORD_TYPE__SEQRES, BALL::PDB::RECORD_TYPE__SHEET,
  BALL::PDB::RECORD_TYPE__SIGATM, BALL::PDB::RECORD_TYPE__SIGUIJ, BALL::PDB::RECORD_TYPE__SITE, BALL::PDB::RECORD_TYPE__SLTBRG,
  BALL::PDB::RECORD_TYPE__SOURCE, BALL::PDB::RECORD_TYPE__SPRSDE, BALL::PDB::RECORD_TYPE__SSBOND, BALL::PDB::RECORD_TYPE__TER,
  BALL::PDB::RECORD_TYPE__TITLE, BALL::PDB::RECORD_TYPE__TURN, BALL::PDB::RECORD_TYPE__TVECT, BALL::PDB::NUMBER_OF_REGISTERED_RECORD_TYPES,
  BALL::PDB::ALL_RECORD_TYPES
}
 

Functions

BALL_EXPORT HashIndex BALL::Hash (const PDBFile::ResidueQuadruple &quadruple)
 
BALL_EXPORT std::ostream & BALL::operator<< (std::ostream &s, const Quadruple< String, PDB::Character, PDB::Integer, PDB::AChar > &)
 

Detailed Description

Enumeration Type Documentation

anonymous enum
Enumerator
SIZE_OF_PDB_RECORD_LINE 
SIZE_OF_PDB_LINE_BUFFER 
SIZE_OF_FORMAT_STRING_BUFFER 

Definition at line 49 of file PDBdefs.h.

The record types of a PDB file.

Enumerator
RECORD_TYPE__UNKNOWN 
RECORD_TYPE__ANISOU 
RECORD_TYPE__ATOM 
RECORD_TYPE__AUTHOR 
RECORD_TYPE__CAVEAT 
RECORD_TYPE__CISPEP 
RECORD_TYPE__COMPND 
RECORD_TYPE__CONECT 
RECORD_TYPE__CON06 
RECORD_TYPE__CON061 
RECORD_TYPE__CON062 
RECORD_TYPE__CON063 
RECORD_TYPE__CON064 
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 

Definition at line 58 of file PDBdefs.h.

Function Documentation

BALL_EXPORT HashIndex BALL::Hash ( const PDBFile::ResidueQuadruple &  quadruple)
inline

Hash

Definition at line 910 of file PDBFile.h.

BALL_EXPORT std::ostream& BALL::operator<< ( std::ostream &  s,
const Quadruple< String, PDB::Character, PDB::Integer, PDB::AChar > &   
)
inline

Operator <<

Definition at line 920 of file PDBFile.h.