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PDBdefs.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_PDBDEFS_H
#define BALL_FORMAT_PDBDEFS_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif
#ifndef BALL_KERNEL_SECONDARYSTRUCTURE_H
# include <BALL/KERNEL/secondaryStructure.h>
#endif
#ifndef BALL_KERNEL_CHAIN_H
# include <BALL/KERNEL/chain.h>
#endif
#ifndef BALL_KERNEL_RESIDUE_H
# include <BALL/KERNEL/residue.h>
#endif
#ifndef BALL_DATATYPES_HASHSET_H
# include <BALL/DATATYPE/hashSet.h>
#endif
#ifndef BALL_MATHS_MATRIX44_H
# include <BALL/MATHS/matrix44.h>
#endif
namespace BALL
{
namespace PDB
{
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__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
};
BALL_EXPORT extern const char* FORMAT_UNKNOWN;
BALL_EXPORT extern const char* FORMAT_ANISOU;
BALL_EXPORT extern const char* FORMAT_ATOM;
BALL_EXPORT extern const char* FORMAT_ATOM_PARTIAL_CRG;
BALL_EXPORT extern const char* FORMAT_AUTHOR;
BALL_EXPORT extern const char* FORMAT_CAVEAT;
BALL_EXPORT extern const char* FORMAT_CISPEP;
BALL_EXPORT extern const char* FORMAT_COMPND;
BALL_EXPORT extern const char* FORMAT_CONECT;
BALL_EXPORT extern const char* FORMAT_CON06;
BALL_EXPORT extern const char* FORMAT_CON06_1;
BALL_EXPORT extern const char* FORMAT_CON06_2;
BALL_EXPORT extern const char* FORMAT_CON06_3;
BALL_EXPORT extern const char* FORMAT_CON06_4;
BALL_EXPORT extern const char* FORMAT_CRYST1;
BALL_EXPORT extern const char* FORMAT_DBREF;
BALL_EXPORT extern const char* FORMAT_END;
BALL_EXPORT extern const char* FORMAT_ENDMDL;
BALL_EXPORT extern const char* FORMAT_EXPDTA;
BALL_EXPORT extern const char* FORMAT_FORMUL;
BALL_EXPORT extern const char* FORMAT_FTNOTE;
BALL_EXPORT extern const char* FORMAT_HEADER;
BALL_EXPORT extern const char* FORMAT_HELIX;
BALL_EXPORT extern const char* FORMAT_HET;
BALL_EXPORT extern const char* FORMAT_HETATM;
BALL_EXPORT extern const char* FORMAT_HETNAM;
BALL_EXPORT extern const char* FORMAT_HETSYN;
BALL_EXPORT extern const char* FORMAT_HYDBND;
BALL_EXPORT extern const char* FORMAT_JRNL;
BALL_EXPORT extern const char* FORMAT_KEYWDS;
BALL_EXPORT extern const char* FORMAT_LINK;
BALL_EXPORT extern const char* FORMAT_MASTER;
BALL_EXPORT extern const char* FORMAT_MODEL;
BALL_EXPORT extern const char* FORMAT_MODRES;
BALL_EXPORT extern const char* FORMAT_MTRIX1;
BALL_EXPORT extern const char* FORMAT_MTRIX2;
BALL_EXPORT extern const char* FORMAT_MTRIX3;
BALL_EXPORT extern const char* FORMAT_OBSLTE;
BALL_EXPORT extern const char* FORMAT_ORIGX1;
BALL_EXPORT extern const char* FORMAT_ORIGX2;
BALL_EXPORT extern const char* FORMAT_ORIGX3;
BALL_EXPORT extern const char* FORMAT_REMARK;
BALL_EXPORT extern const char* FORMAT_REVDAT;
BALL_EXPORT extern const char* FORMAT_SCALE1;
BALL_EXPORT extern const char* FORMAT_SCALE2;
BALL_EXPORT extern const char* FORMAT_SCALE3;
BALL_EXPORT extern const char* FORMAT_SEQADV;
BALL_EXPORT extern const char* FORMAT_SEQRES;
BALL_EXPORT extern const char* FORMAT_SHEET;
BALL_EXPORT extern const char* FORMAT_SIGATM;
BALL_EXPORT extern const char* FORMAT_SIGUIJ;
BALL_EXPORT extern const char* FORMAT_SITE;
BALL_EXPORT extern const char* FORMAT_SLTBRG;
BALL_EXPORT extern const char* FORMAT_SOURCE;
BALL_EXPORT extern const char* FORMAT_SPRSDE;
BALL_EXPORT extern const char* FORMAT_SSBOND;
BALL_EXPORT extern const char* FORMAT_TER;
BALL_EXPORT extern const char* FORMAT_TITLE;
BALL_EXPORT extern const char* FORMAT_TURN;
BALL_EXPORT extern const char* FORMAT_TVECT;
BALL_EXPORT extern const char* RECORD_TAG_ANISOU;
BALL_EXPORT extern const char* RECORD_TAG_ATOM;
BALL_EXPORT extern const char* RECORD_TAG_AUTHOR;
BALL_EXPORT extern const char* RECORD_TAG_CAVEAT;
BALL_EXPORT extern const char* RECORD_TAG_CISPEP;
BALL_EXPORT extern const char* RECORD_TAG_COMPND;
BALL_EXPORT extern const char* RECORD_TAG_CONECT;
BALL_EXPORT extern const char* RECORD_TAG_CON06;
BALL_EXPORT extern const char* RECORD_TAG_CON061;
BALL_EXPORT extern const char* RECORD_TAG_CON062;
BALL_EXPORT extern const char* RECORD_TAG_CON063;
BALL_EXPORT extern const char* RECORD_TAG_CON064;
BALL_EXPORT extern const char* RECORD_TAG_CRYST1;
BALL_EXPORT extern const char* RECORD_TAG_DBREF;
BALL_EXPORT extern const char* RECORD_TAG_END;
BALL_EXPORT extern const char* RECORD_TAG_ENDMDL;
BALL_EXPORT extern const char* RECORD_TAG_EXPDTA;
BALL_EXPORT extern const char* RECORD_TAG_FORMUL;
BALL_EXPORT extern const char* RECORD_TAG_FTNOTE;
BALL_EXPORT extern const char* RECORD_TAG_HEADER;
BALL_EXPORT extern const char* RECORD_TAG_HELIX;
BALL_EXPORT extern const char* RECORD_TAG_HET;
BALL_EXPORT extern const char* RECORD_TAG_HETATM;
BALL_EXPORT extern const char* RECORD_TAG_HETNAM;
BALL_EXPORT extern const char* RECORD_TAG_HETSYN;
BALL_EXPORT extern const char* RECORD_TAG_HYDBND;
BALL_EXPORT extern const char* RECORD_TAG_JRNL;
BALL_EXPORT extern const char* RECORD_TAG_KEYWDS;
BALL_EXPORT extern const char* RECORD_TAG_LINK;
BALL_EXPORT extern const char* RECORD_TAG_MASTER;
BALL_EXPORT extern const char* RECORD_TAG_MODEL;
BALL_EXPORT extern const char* RECORD_TAG_MODRES;
BALL_EXPORT extern const char* RECORD_TAG_MTRIX1;
BALL_EXPORT extern const char* RECORD_TAG_MTRIX2;
BALL_EXPORT extern const char* RECORD_TAG_MTRIX3;
BALL_EXPORT extern const char* RECORD_TAG_OBSLTE;
BALL_EXPORT extern const char* RECORD_TAG_ORIGX1;
BALL_EXPORT extern const char* RECORD_TAG_ORIGX2;
BALL_EXPORT extern const char* RECORD_TAG_ORIGX3;
BALL_EXPORT extern const char* RECORD_TAG_REMARK;
BALL_EXPORT extern const char* RECORD_TAG_REVDAT;
BALL_EXPORT extern const char* RECORD_TAG_SCALE1;
BALL_EXPORT extern const char* RECORD_TAG_SCALE2;
BALL_EXPORT extern const char* RECORD_TAG_SCALE3;
BALL_EXPORT extern const char* RECORD_TAG_SEQADV;
BALL_EXPORT extern const char* RECORD_TAG_SEQRES;
BALL_EXPORT extern const char* RECORD_TAG_SHEET;
BALL_EXPORT extern const char* RECORD_TAG_SIGATM;
BALL_EXPORT extern const char* RECORD_TAG_SIGUIJ;
BALL_EXPORT extern const char* RECORD_TAG_SITE;
BALL_EXPORT extern const char* RECORD_TAG_SLTBRG;
BALL_EXPORT extern const char* RECORD_TAG_SOURCE;
BALL_EXPORT extern const char* RECORD_TAG_SPRSDE;
BALL_EXPORT extern const char* RECORD_TAG_SSBOND;
BALL_EXPORT extern const char* RECORD_TAG_TER;
BALL_EXPORT extern const char* RECORD_TAG_TITLE;
BALL_EXPORT extern const char* RECORD_TAG_TURN;
BALL_EXPORT extern const char* RECORD_TAG_TVECT;
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;
struct BALL_EXPORT RecordTypeFormat
{
public:
RecordType record_type;
char string[7];
const char* format_string;
};
struct BALL_EXPORT Residue
{
ResidueName name;
Character chain_ID;
Integer sequence_number;
AChar insertion_code;
Residue() { clear(); }
void clear()
{
name[0] = '\0';
chain_ID = ' ';
sequence_number = 0;
insertion_code = ' ';
}
void set(const ::BALL::Residue& residue)
{
strncpy(name, residue.getName().c_str(), 3);
sequence_number = residue.getID().toInt();
const Chain* chain = residue.getChain();
chain_ID = (chain == 0 ? ' ' : chain->getName().c_str()[0]);
insertion_code = residue.getInsertionCode();
}
};
struct BALL_EXPORT RecordUNKNOWN
{
Real max_record_size[SIZE_OF_PDB_RECORD_LINE];
};
struct BALL_EXPORT RecordANISOU
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Atom atom_name;
Character alternate_location_indicator;
Residue residue;
Integer u11;
Integer u22;
Integer u33;
Integer u12;
Integer u13;
Integer u23;
LString4 segment_ID;
LString2 element_symbol;
LString2 charge;
};
struct BALL_EXPORT RecordATOM
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Atom atom_name;
Character alternate_location_indicator;
Residue residue;
Real orthogonal_vector[3];
Real occupancy;
Real temperature_factor;
LString4 segment_ID;
LString2 element_symbol;
LString2 charge;
LString4 partial_charge; // not standard! Read if option PARSE_PARTIAL_CHARGES is set!
};
struct BALL_EXPORT RecordAUTHOR
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
PDBList authors;
};
struct BALL_EXPORT RecordCAVEAT
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
IDcode entry_code;
PDBString comment;
};
struct BALL_EXPORT RecordCISPEP
{
RecordType record_type;
RecordName record_name;
Integer record_serial_number;
Residue residue[2];
Integer specific_model_ID;
Real angle_measure;
};
struct BALL_EXPORT RecordCOMPND
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
SpecificationList component_description;
};
struct BALL_EXPORT RecordCONECT
{
RecordType record_type;
RecordName record_name;
Integer atom_serial_number;
Integer bond_atom[4];
Integer hbond_atom[4];
Integer salt_bridge_atom[2];
void clear()
{
record_type = PDB::RECORD_TYPE__CONECT;
record_name[0] = '\0';
atom_serial_number = 0;
bond_atom[0] = bond_atom[1] = bond_atom[2] = bond_atom[3] = 0;
hbond_atom[0] = hbond_atom[1] = hbond_atom[2] = hbond_atom[3] = 0;
salt_bridge_atom[0] = salt_bridge_atom[1] = 0;
}
};
struct BALL_EXPORT RecordCON06
{
RecordType record_type;
RecordName record_name;
Integer atom_serial_number;
Integer bond_atom[4];
void clear()
{
record_type = PDB::RECORD_TYPE__CON06;
record_name[0] = '\0';
atom_serial_number = 0;
bond_atom[0] = bond_atom[1] = bond_atom[2] = bond_atom[3] = 0;
}
};
struct BALL_EXPORT RecordCON061
{
RecordType record_type;
RecordName record_name;
Integer atom_serial_number;
Integer bond_atom[4];
void clear()
{
record_type = PDB::RECORD_TYPE__CON061;
record_name[0] = '\0';
atom_serial_number = 0;
bond_atom[0] = bond_atom[1] = bond_atom[2] = bond_atom[3] = 0;
}
};
struct BALL_EXPORT RecordCON062
{
RecordType record_type;
RecordName record_name;
Integer atom_serial_number;
Integer bond_atom[1];
void clear()
{
record_type = PDB::RECORD_TYPE__CON062;
record_name[0] = '\0';
atom_serial_number = 0;
bond_atom[0] = 0;
}
};
struct BALL_EXPORT RecordCON063
{
RecordType record_type;
RecordName record_name;
Integer atom_serial_number;
Integer bond_atom[2];
void clear()
{
record_type = PDB::RECORD_TYPE__CON063;
record_name[0] = '\0';
atom_serial_number = 0;
bond_atom[0] = bond_atom[1] = 0;
}
};
struct BALL_EXPORT RecordCON064
{
RecordType record_type;
RecordName record_name;
Integer atom_serial_number;
Integer bond_atom[3];
void clear()
{
record_type = PDB::RECORD_TYPE__CON064;
record_name[0] = '\0';
atom_serial_number = 0;
bond_atom[0] = bond_atom[1] = bond_atom[2] = 0;
}
};
struct BALL_EXPORT RecordCRYST1
{
RecordType record_type;
RecordName record_name;
struct UnitCell
{
Real a;
Real b;
Real c;
Real alpha;
Real beta;
Real gamma;
LString space_group;
Integer z_value;
} unit_cell;
};
struct BALL_EXPORT RecordDBREF
{
RecordType record_type;
RecordName record_name;
IDcode entry_code;
Character chain_ID;
struct InitialSequence
{
Integer number;
AChar insertion_code;
} initial_sequence;
struct EndingSequence
{
Integer number;
AChar insertion_code;
} ending_sequence;
LString6 sequence_database_name;
LString8 sequence_database_accession_code;
LString12 sequence_database_ID_code;
struct InitialDatabaseSegment
{
Integer number;
AChar insertion_code;
} initial_database_segment;
struct EndingDatabaseSegment
{
Integer number;
AChar insertion_code;
} ending_database_segment;
};
struct BALL_EXPORT RecordEND
{
RecordType record_type;
RecordName record_name;
};
struct BALL_EXPORT RecordENDMDL
{
RecordType record_type;
RecordName record_name;
};
struct BALL_EXPORT RecordEXPDTA
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
SList technique;
};
struct BALL_EXPORT RecordFORMUL
{
RecordType record_type;
RecordName record_name;
Integer component_number;
LString3 het_ID;
Integer continuation_number;
Character is_water;
PDBString chemical_formula;
};
struct BALL_EXPORT RecordFTNOTE
{
RecordType record_type;
RecordName record_name;
Integer number;
PDBString text;
};
struct BALL_EXPORT RecordHEADER
{
RecordType record_type;
RecordName record_name;
String40 classification;
Date deposition_date;
IDcode ID_code;
};
struct BALL_EXPORT RecordHELIX
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
LString3 helix_ID;
Residue initial_residue;
Residue terminal_residue;
Integer helix_class;
PDBString comment;
Integer length;
RecordHELIX() { clear(); }
void clear()
{
record_type = RECORD_TYPE__HELIX;
strncpy(record_name, RECORD_TAG_HELIX, 6);
serial_number = 0;
helix_ID[0] = '\0';
initial_residue.clear();
terminal_residue.clear();
helix_class = 0;
comment[0] = '\0';
length = 0;
}
};
struct BALL_EXPORT RecordHET
{
RecordType record_type;
RecordName record_name;
Residue residue;
Integer number_of_HETATM_records;
PDBString text;
};
struct BALL_EXPORT RecordHETATM
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Atom atom_name;
Character alternate_location_indicator;
Residue residue;
Real orthogonal_vector[3];
Real occupancy;
Real temperature_factor;
LString4 segment_ID;
LString2 element_symbol;
LString2 charge;
};
struct BALL_EXPORT RecordHETNAM
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
LString3 het_ID;
PDBString chemical_name;
};
struct BALL_EXPORT RecordHETSYN
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
LString3 het_ID;
SList het_synonyms;
};
struct BALL_EXPORT RecordHYDBND
{
RecordType record_type;
RecordName record_name;
struct BALL_EXPORT HydrogenPartnerAtom
{
Atom atom_name;
Character alternate_location_indicator;
Residue residue;
};
HydrogenPartnerAtom hydrogen_partner_atom[2];
struct BALL_EXPORT HydrogenAtom
{
Atom atom_name;
Character alternate_location_indicator;
Residue residue;
};
HydrogenAtom hydrogen_atom;
SymmetryOperator first_non_hydrogen_atom;
SymmetryOperator second_non_hydrogen_atom;
};
struct BALL_EXPORT RecordJRNL
{
RecordType record_type;
RecordName record_name;
LString text;
};
struct BALL_EXPORT RecordKEYWDS
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
PDBList keywords;
};
struct BALL_EXPORT RecordLINK
{
RecordType record_type;
RecordName record_name;
struct BALL_EXPORT LinkPartner
{
Atom atom_name;
Character alternate_location_indicator;
Residue residue;
};
LinkPartner link_partner[2];
SymmetryOperator first_atom;
SymmetryOperator second_atom;
};
struct BALL_EXPORT RecordMASTER
{
RecordType record_type;
RecordName record_name;
Integer number_of_REMARK_records;
Integer zero;
Integer number_of_HET_records;
Integer number_of_HELIX_records;
Integer number_of_SHEET_records;
Integer number_of_TURN_records;
Integer number_of_SITE_records;
Integer number_of_ORIGX_SCALE_MTRIX_records;
Integer number_of_ATOM_HETATM_records;
Integer number_of_TER_records;
Integer number_of_CONECT_records;
Integer number_of_SEQRES_records;
RecordMASTER() { clear(); }
void clear()
{
record_type = RECORD_TYPE__MASTER;
strcpy(record_name, RECORD_TAG_MASTER);
zero = number_of_HET_records = number_of_HELIX_records
= number_of_SHEET_records = number_of_TURN_records
= number_of_SITE_records = number_of_ORIGX_SCALE_MTRIX_records
= number_of_ATOM_HETATM_records = number_of_TER_records
= number_of_CONECT_records = number_of_SEQRES_records = 0;
}
};
struct BALL_EXPORT RecordMODEL
{
RecordType record_type;
RecordName record_name;
Integer model_serial_number;
};
struct BALL_EXPORT RecordMODRES
{
RecordType record_type;
RecordName record_name;
IDcode entry_code;
Residue residue;
ResidueName standard_residue_name;
PDBString comment;
};
struct BALL_EXPORT RecordMTRIX1
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Real transformation_matrix[4];
Integer is_given;
};
struct BALL_EXPORT RecordMTRIX2
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Real transformation_matrix[4];
Integer is_given;
};
struct BALL_EXPORT RecordMTRIX3
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Real transformation_matrix[4];
Integer is_given;
};
struct BALL_EXPORT RecordOBSLTE
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
Date entry_replaced_date;
IDcode entry_code;
IDcode replacing_entry_code[8];
};
struct BALL_EXPORT RecordORIGX1
{
RecordType record_type;
RecordName record_name;
Real transformation_matrix[4];
};
struct BALL_EXPORT RecordORIGX2
{
RecordType record_type;
RecordName record_name;
Real transformation_matrix[4];
};
struct BALL_EXPORT RecordORIGX3
{
RecordType record_type;
RecordName record_name;
Real transformation_matrix[4];
};
struct BALL_EXPORT RecordREMARK
{
RecordType record_type;
RecordName record_name;
Integer remark_number;
LString text;
};
struct BALL_EXPORT RecordREVDAT
{
RecordType record_type;
RecordName record_name;
Integer modification_number;
Continuation continuation;
Date modification_date;
String5 modification_ID;
Integer modification_type;
LString6 name_of_modified_record[4];
};
struct BALL_EXPORT RecordSCALE1
{
RecordType record_type;
RecordName record_name;
Real transformation_matrix[4];
};
struct BALL_EXPORT RecordSCALE2
{
RecordType record_type;
RecordName record_name;
Real transformation_matrix[4];
};
struct BALL_EXPORT RecordSCALE3
{
RecordType record_type;
RecordName record_name;
Real transformation_matrix[4];
};
struct BALL_EXPORT RecordSEQADV
{
RecordType record_type;
RecordName record_name;
IDcode id_code;
Residue residue;
LString4 database;
LString9 db_id_code;
LString3 db_res;
Integer db_seq;
LString21 comment;
};
struct BALL_EXPORT RecordSEQRES
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Character chain_ID;
Integer number_of_residues_in_chain;
ResidueName residue_name[13];
RecordSEQRES()
{
clear();
}
void clear()
{
record_type = RECORD_TYPE__SEQRES;
strncpy(record_name, RECORD_TAG_SEQRES, 6);
serial_number = 0;
chain_ID = ' ';
number_of_residues_in_chain = 0L;
residue_name[0][0] = '\0';
residue_name[1][0] = '\0';
residue_name[2][0] = '\0';
residue_name[3][0] = '\0';
residue_name[4][0] = '\0';
residue_name[5][0] = '\0';
residue_name[6][0] = '\0';
residue_name[7][0] = '\0';
residue_name[8][0] = '\0';
residue_name[9][0] = '\0';
residue_name[10][0] = '\0';
residue_name[11][0] = '\0';
residue_name[12][0] = '\0';
}
};
struct BALL_EXPORT RecordSHEET
{
RecordType record_type;
RecordName record_name;
Integer strand_number;
LString3 sheet_ID;
Integer number_of_strands;
Residue initial_residue;
Residue terminal_residue;
Integer sense_of_strand;
Atom atom_name_in_current_strand;
Residue residue_in_current_strand;
Atom atom_name_in_previous_strand;
Residue residue_in_previous_strand;
RecordSHEET() { clear(); }
void clear()
{
record_type = RECORD_TYPE__SHEET;
strncpy(record_name, RECORD_TAG_SHEET, 6);
strand_number = 0;
sheet_ID[0] = '\0';;
number_of_strands = 0;
initial_residue.clear();
terminal_residue.clear();
sense_of_strand = 0;
atom_name_in_current_strand[0] = '\0';
residue_in_current_strand.clear();
atom_name_in_previous_strand[0] = '\0';
residue_in_previous_strand.clear();
}
};
struct BALL_EXPORT RecordSIGATM
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Atom atom_name;
Character alternate_location_indicator;
Residue residue;
Real standard_vector_deviation[3];
Real standard_occupancy_deviation;
Real standard_temperature_deviation;
LString4 segment_ID;
LString2 element_symbol;
LString2 charge;
};
struct BALL_EXPORT RecordSIGUIJ
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Atom atom_name;
Character alternate_location_indicator;
Residue residue;
Integer sig11;
Integer sig22;
Integer sig33;
Integer sig12;
Integer sig13;
Integer sig23;
LString4 segment_ID;
LString2 element_symbol;
LString2 charge;
};
struct BALL_EXPORT RecordSITE
{
RecordType record_type;
RecordName record_name;
Integer sequence_number;
LString3 name;
Integer number_of_residues;
Residue residue[4];
};
struct BALL_EXPORT RecordSLTBRG
{
RecordType record_type;
RecordName record_name;
struct BALL_EXPORT PartnerAtom
{
Atom atom_name;
Character alternate_location_indicator;
Residue residue;
};
PartnerAtom partner_atom[2];
SymmetryOperator first_atom;
SymmetryOperator second_atom;
};
struct BALL_EXPORT RecordSOURCE
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
SpecificationList sources;
};
struct BALL_EXPORT RecordSPRSDE
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
Date date;
IDcode id_code;
IDcode old_codes[8];
};
struct BALL_EXPORT RecordSSBOND
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Residue partner_residue[2];
SymmetryOperator symmetry_operator[2];
RecordSSBOND() { clear(); }
void clear()
{
record_type = RECORD_TYPE__SSBOND;
strncpy(record_name, RECORD_TAG_SSBOND, 6);
serial_number = 0;
partner_residue[0].clear();
partner_residue[1].clear();
symmetry_operator[0] = 0;
symmetry_operator[1] = 0;
}
};
struct BALL_EXPORT RecordTER
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Residue residue;
};
struct BALL_EXPORT RecordTITLE
{
RecordType record_type;
RecordName record_name;
Continuation continuation;
PDBString title;
};
struct BALL_EXPORT RecordTURN
{
RecordType record_type;
RecordName record_name;
Integer sequence_number;
LString3 turn_ID;
Residue initial_residue;
Residue terminal_residue;
PDBString comment;
RecordTURN() { clear(); }
void clear()
{
record_type = RECORD_TYPE__TURN;
strncpy(record_name, RECORD_TAG_TURN, 6);
sequence_number = 0;
turn_ID[0] = '\0';;
initial_residue.clear();
terminal_residue.clear();
comment[0] = '\0';
}
};
struct BALL_EXPORT RecordTVECT
{
RecordType record_type;
RecordName record_name;
Integer serial_number;
Real translation_vector[3];
PDBString comment;
};
struct BALL_EXPORT BookKeeping
{
Size remark_records;
Size het_records;
Size helix_records;
Size sheet_records;
Size turn_records;
Size site_records;
Size coordinate_transformation_records;
Size atomic_coordinate_records;
Size ter_records;
Size conect_records;
Size seqres_records;
BookKeeping()
{
clear();
}
void clear()
{
remark_records = 0;
het_records = 0;
helix_records = 0;
sheet_records = 0;
turn_records = 0;
site_records = 0;
coordinate_transformation_records = 0;
atomic_coordinate_records = 0;
ter_records = 0;
conect_records = 0;
seqres_records = 0;
}
};
struct BALL_EXPORT Structure
{
struct BALL_EXPORT AtomEntry
{
const BALL::Atom* atom;
const BALL::Residue* residue;
const BALL::SecondaryStructure* sec_struct;
const BALL::Chain* chain;
AtomEntry(const BALL::Atom& a)
{
atom = &a;
residue = a.getResidue();
sec_struct = a.getSecondaryStructure();
chain = a.getChain();
}
};
struct BALL_EXPORT ConectAtomList
{
Position serial_number;
std::list<Position> bonds;
std::list<Position> hbonds;
std::list<Position> saltbridges;
};
struct BALL_EXPORT UnitCellInfo
{
Real a;
Real b;
Real c;
Real alpha;
Real beta;
Real gamma;
LString space_group;
Integer z_value;
UnitCellInfo()
: a(0),
b(0),
c(0),
alpha(0),
beta(0),
gamma(0),
z_value(-1)
{
strcpy(space_group, "");
}
} unitcell_info;
struct BALL_EXPORT NCSMatrix
{
Real matrix[12];
Integer isgiven;
NCSMatrix(const BALL::Matrix4x4& m, bool is_given)
{
matrix[0] = m(0,0); matrix[1] = m(0,1); matrix[2] = m(0,2); matrix[3] = m(0,3);
matrix[4] = m(1,0); matrix[5] = m(1,1); matrix[6] = m(1,2); matrix[7] = m(1,3);
matrix[8] = m(2,0); matrix[9] = m(2,1); matrix[10] = m(2,2); matrix[11] = m(2,3);
isgiven = is_given;
}
};
std::vector<NCSMatrix> ncs_matrices;
std::vector<AtomEntry> atoms;
HashSet<const ::BALL::Atom*> conect_atoms;
std::vector<const Bond*> hydrogen_bonds;
std::vector<const Bond*> saltbridges;
std::vector<const Bond*> ssbonds;
std::vector<std::pair<AChar, String> > chain_residue_names;
std::vector<const SecondaryStructure*> sec_structs;
void clear()
{
atoms.clear();
conect_atoms.clear();
hydrogen_bonds.clear();
saltbridges.clear();
ssbonds.clear();
}
};
struct BALL_EXPORT AdditionalAtomInfo
{
const Chain* current_chain;
const ::BALL::Residue* current_residue;
Integer residue_id;
AChar residue_insertion_code;
AChar chain_id;
LString3 residue_name;
LString4 pdb_id;
Position number; // number of the ATOM/HETATM/TER record
AdditionalAtomInfo()
: current_chain(0x0),
current_residue(0x0),
residue_id(1),
residue_insertion_code(' '),
chain_id(' '),
number(1)
{
strncpy(residue_name, "UNK", 4);
strncpy(pdb_id, " ", 5);
}
};
BALL_EXPORT extern const RecordTypeFormat RECORD_TYPE_FORMAT [];
} // namespace PDB
} // namespace BALL
#endif // BALL_FORMAT_PDBDEFS_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atom.h
chain.h
BALL::AtomContainer::getName
const String & getName() const
BALL::Atom
Definition atom.h:90
BALL::Atom::getResidue
const Residue * getResidue() const
BALL::Atom::getSecondaryStructure
const SecondaryStructure * getSecondaryStructure() const
BALL::Atom::getChain
const Chain * getChain() const
BALL::Chain
Definition chain.h:32
BALL::HashSet
Definition hashSet.h:46
BALL::Residue
Definition residue.h:38
BALL::SecondaryStructure
Definition secondaryStructure.h:31
common.h
BALL::Matrix4x4
TMatrix4x4< float > Matrix4x4
Definition matrix44.h:2184
hashSet.h
matrix44.h
BALL::PDB
Definition PDBdefs.h:46
BALL::PDB::FORMAT_CON06_3
BALL_EXPORT const char * FORMAT_CON06_3
BALL::PDB::FORMAT_SIGUIJ
BALL_EXPORT const char * FORMAT_SIGUIJ
BALL::PDB::SIZE_OF_PDB_LINE_BUFFER
@ SIZE_OF_PDB_LINE_BUFFER
Definition PDBdefs.h:52
BALL::PDB::SIZE_OF_FORMAT_STRING_BUFFER
@ SIZE_OF_FORMAT_STRING_BUFFER
Definition PDBdefs.h:53
BALL::PDB::SIZE_OF_PDB_RECORD_LINE
@ SIZE_OF_PDB_RECORD_LINE
Definition PDBdefs.h:51
BALL::PDB::RECORD_TAG_ORIGX3
BALL_EXPORT const char * RECORD_TAG_ORIGX3
BALL::PDB::FORMAT_COMPND
BALL_EXPORT const char * FORMAT_COMPND
BALL::PDB::LString12
char LString12[13]
Definition PDBdefs.h:293
BALL::PDB::RECORD_TAG_CON064
BALL_EXPORT const char * RECORD_TAG_CON064
BALL::PDB::FORMAT_HETATM
BALL_EXPORT const char * FORMAT_HETATM
BALL::PDB::FORMAT_REVDAT
BALL_EXPORT const char * FORMAT_REVDAT
BALL::PDB::Continuation
long Continuation
Definition PDBdefs.h:261
BALL::PDB::FORMAT_ANISOU
BALL_EXPORT const char * FORMAT_ANISOU
BALL::PDB::IDcode
char IDcode[5]
Definition PDBdefs.h:265
BALL::PDB::String2
char String2[3]
Definition PDBdefs.h:313
BALL::PDB::LString9
char LString9[10]
Definition PDBdefs.h:287
BALL::PDB::LString21
char LString21[22]
Definition PDBdefs.h:297
BALL::PDB::Specification
char Specification[SIZE_OF_PDB_RECORD_LINE+1]
Definition PDBdefs.h:307
BALL::PDB::FORMAT_CON06_1
BALL_EXPORT const char * FORMAT_CON06_1
BALL::PDB::String40
char String40[41]
Definition PDBdefs.h:321
BALL::PDB::FORMAT_TER
BALL_EXPORT const char * FORMAT_TER
BALL::PDB::FORMAT_HELIX
BALL_EXPORT const char * FORMAT_HELIX
BALL::PDB::FORMAT_MTRIX1
BALL_EXPORT const char * FORMAT_MTRIX1
BALL::PDB::RECORD_TAG_END
BALL_EXPORT const char * RECORD_TAG_END
BALL::PDB::FORMAT_CON06_4
BALL_EXPORT const char * FORMAT_CON06_4
BALL::PDB::RECORD_TAG_CON062
BALL_EXPORT const char * RECORD_TAG_CON062
BALL::PDB::RECORD_TAG_HELIX
BALL_EXPORT const char * RECORD_TAG_HELIX
BALL::PDB::FORMAT_UNKNOWN
BALL_EXPORT const char * FORMAT_UNKNOWN
BALL::PDB::FORMAT_HETSYN
BALL_EXPORT const char * FORMAT_HETSYN
BALL::PDB::RECORD_TAG_CON06
BALL_EXPORT const char * RECORD_TAG_CON06
BALL::PDB::RECORD_TAG_SCALE2
BALL_EXPORT const char * RECORD_TAG_SCALE2
BALL::PDB::String5
char String5[6]
Definition PDBdefs.h:319
BALL::PDB::FORMAT_SCALE2
BALL_EXPORT const char * FORMAT_SCALE2
BALL::PDB::SList
char SList[SIZE_OF_PDB_RECORD_LINE+1]
Definition PDBdefs.h:305
BALL::PDB::RECORD_TAG_LINK
BALL_EXPORT const char * RECORD_TAG_LINK
BALL::PDB::FORMAT_REMARK
BALL_EXPORT const char * FORMAT_REMARK
BALL::PDB::FORMAT_CAVEAT
BALL_EXPORT const char * FORMAT_CAVEAT
BALL::PDB::FORMAT_SSBOND
BALL_EXPORT const char * FORMAT_SSBOND
BALL::PDB::FORMAT_MODRES
BALL_EXPORT const char * FORMAT_MODRES
BALL::PDB::RECORD_TAG_SIGUIJ
BALL_EXPORT const char * RECORD_TAG_SIGUIJ
BALL::PDB::RECORD_TAG_FTNOTE
BALL_EXPORT const char * RECORD_TAG_FTNOTE
BALL::PDB::RECORD_TAG_DBREF
BALL_EXPORT const char * RECORD_TAG_DBREF
BALL::PDB::Atom
char Atom[5]
Definition PDBdefs.h:257
BALL::PDB::FORMAT_JRNL
BALL_EXPORT const char * FORMAT_JRNL
BALL::PDB::FORMAT_CON06_2
BALL_EXPORT const char * FORMAT_CON06_2
BALL::PDB::RECORD_TAG_SEQADV
BALL_EXPORT const char * RECORD_TAG_SEQADV
BALL::PDB::RECORD_TAG_TITLE
BALL_EXPORT const char * RECORD_TAG_TITLE
BALL::PDB::FORMAT_ENDMDL
BALL_EXPORT const char * FORMAT_ENDMDL
BALL::PDB::FORMAT_CONECT
BALL_EXPORT const char * FORMAT_CONECT
BALL::PDB::FORMAT_SIGATM
BALL_EXPORT const char * FORMAT_SIGATM
BALL::PDB::FORMAT_ATOM
BALL_EXPORT const char * FORMAT_ATOM
BALL::PDB::FORMAT_OBSLTE
BALL_EXPORT const char * FORMAT_OBSLTE
BALL::PDB::RECORD_TAG_OBSLTE
BALL_EXPORT const char * RECORD_TAG_OBSLTE
BALL::PDB::RECORD_TAG_ORIGX1
BALL_EXPORT const char * RECORD_TAG_ORIGX1
BALL::PDB::FORMAT_TITLE
BALL_EXPORT const char * FORMAT_TITLE
BALL::PDB::FORMAT_HETNAM
BALL_EXPORT const char * FORMAT_HETNAM
BALL::PDB::RECORD_TAG_SOURCE
BALL_EXPORT const char * RECORD_TAG_SOURCE
BALL::PDB::LString2
char LString2[3]
Definition PDBdefs.h:273
BALL::PDB::RECORD_TAG_HETATM
BALL_EXPORT const char * RECORD_TAG_HETATM
BALL::PDB::RECORD_TAG_SITE
BALL_EXPORT const char * RECORD_TAG_SITE
BALL::PDB::FORMAT_MTRIX3
BALL_EXPORT const char * FORMAT_MTRIX3
BALL::PDB::RECORD_TAG_MODEL
BALL_EXPORT const char * RECORD_TAG_MODEL
BALL::PDB::SymmetryOperator
long SymmetryOperator
Definition PDBdefs.h:323
BALL::PDB::FORMAT_DBREF
BALL_EXPORT const char * FORMAT_DBREF
BALL::PDB::RecordName
char RecordName[7]
Definition PDBdefs.h:301
BALL::PDB::RECORD_TAG_CONECT
BALL_EXPORT const char * RECORD_TAG_CONECT
BALL::PDB::RECORD_TAG_TER
BALL_EXPORT const char * RECORD_TAG_TER
BALL::PDB::FORMAT_HYDBND
BALL_EXPORT const char * FORMAT_HYDBND
BALL::PDB::FORMAT_SCALE1
BALL_EXPORT const char * FORMAT_SCALE1
BALL::PDB::FORMAT_HET
BALL_EXPORT const char * FORMAT_HET
BALL::PDB::RECORD_TAG_MTRIX3
BALL_EXPORT const char * RECORD_TAG_MTRIX3
BALL::PDB::FORMAT_AUTHOR
BALL_EXPORT const char * FORMAT_AUTHOR
BALL::PDB::RECORD_TAG_CON061
BALL_EXPORT const char * RECORD_TAG_CON061
BALL::PDB::LString7
char LString7[8]
Definition PDBdefs.h:283
BALL::PDB::FORMAT_ORIGX2
BALL_EXPORT const char * FORMAT_ORIGX2
BALL::PDB::FORMAT_FTNOTE
BALL_EXPORT const char * FORMAT_FTNOTE
BALL::PDB::RECORD_TAG_SHEET
BALL_EXPORT const char * RECORD_TAG_SHEET
BALL::PDB::FORMAT_SITE
BALL_EXPORT const char * FORMAT_SITE
BALL::PDB::FORMAT_CON06
BALL_EXPORT const char * FORMAT_CON06
BALL::PDB::RECORD_TAG_JRNL
BALL_EXPORT const char * RECORD_TAG_JRNL
BALL::PDB::FORMAT_SOURCE
BALL_EXPORT const char * FORMAT_SOURCE
BALL::PDB::RECORD_TAG_ATOM
BALL_EXPORT const char * RECORD_TAG_ATOM
BALL::PDB::FORMAT_ORIGX3
BALL_EXPORT const char * FORMAT_ORIGX3
BALL::PDB::FORMAT_EXPDTA
BALL_EXPORT const char * FORMAT_EXPDTA
BALL::PDB::FORMAT_SPRSDE
BALL_EXPORT const char * FORMAT_SPRSDE
BALL::PDB::RECORD_TYPE_FORMAT
BALL_EXPORT const RecordTypeFormat RECORD_TYPE_FORMAT[]
BALL::PDB::RECORD_TAG_HYDBND
BALL_EXPORT const char * RECORD_TAG_HYDBND
BALL::PDB::FORMAT_TVECT
BALL_EXPORT const char * FORMAT_TVECT
BALL::PDB::RECORD_TAG_CRYST1
BALL_EXPORT const char * RECORD_TAG_CRYST1
BALL::PDB::PDBString
char PDBString[SIZE_OF_PDB_RECORD_LINE+1]
Definition PDBdefs.h:311
BALL::PDB::RecordType
RecordType
Definition PDBdefs.h:59
BALL::PDB::RECORD_TYPE__SOURCE
@ RECORD_TYPE__SOURCE
Definition PDBdefs.h:112
BALL::PDB::RECORD_TYPE__MODEL
@ RECORD_TYPE__MODEL
Definition PDBdefs.h:91
BALL::PDB::RECORD_TYPE__UNKNOWN
@ RECORD_TYPE__UNKNOWN
Definition PDBdefs.h:60
BALL::PDB::RECORD_TYPE__CAVEAT
@ RECORD_TYPE__CAVEAT
Definition PDBdefs.h:64
BALL::PDB::RECORD_TYPE__HETSYN
@ RECORD_TYPE__HETSYN
Definition PDBdefs.h:85
BALL::PDB::NUMBER_OF_REGISTERED_RECORD_TYPES
@ NUMBER_OF_REGISTERED_RECORD_TYPES
Definition PDBdefs.h:120
BALL::PDB::RECORD_TYPE__SCALE3
@ RECORD_TYPE__SCALE3
Definition PDBdefs.h:104
BALL::PDB::RECORD_TYPE__TER
@ RECORD_TYPE__TER
Definition PDBdefs.h:115
BALL::PDB::RECORD_TYPE__MTRIX2
@ RECORD_TYPE__MTRIX2
Definition PDBdefs.h:94
BALL::PDB::RECORD_TYPE__SIGUIJ
@ RECORD_TYPE__SIGUIJ
Definition PDBdefs.h:109
BALL::PDB::RECORD_TYPE__SCALE2
@ RECORD_TYPE__SCALE2
Definition PDBdefs.h:103
BALL::PDB::RECORD_TYPE__SCALE1
@ RECORD_TYPE__SCALE1
Definition PDBdefs.h:102
BALL::PDB::RECORD_TYPE__CISPEP
@ RECORD_TYPE__CISPEP
Definition PDBdefs.h:65
BALL::PDB::RECORD_TYPE__SHEET
@ RECORD_TYPE__SHEET
Definition PDBdefs.h:107
BALL::PDB::RECORD_TYPE__CRYST1
@ RECORD_TYPE__CRYST1
Definition PDBdefs.h:73
BALL::PDB::RECORD_TYPE__SPRSDE
@ RECORD_TYPE__SPRSDE
Definition PDBdefs.h:113
BALL::PDB::RECORD_TYPE__ORIGX3
@ RECORD_TYPE__ORIGX3
Definition PDBdefs.h:99
BALL::PDB::RECORD_TYPE__CONECT
@ RECORD_TYPE__CONECT
Definition PDBdefs.h:67
BALL::PDB::RECORD_TYPE__OBSLTE
@ RECORD_TYPE__OBSLTE
Definition PDBdefs.h:96
BALL::PDB::RECORD_TYPE__MTRIX1
@ RECORD_TYPE__MTRIX1
Definition PDBdefs.h:93
BALL::PDB::RECORD_TYPE__CON064
@ RECORD_TYPE__CON064
Definition PDBdefs.h:72
BALL::PDB::RECORD_TYPE__SLTBRG
@ RECORD_TYPE__SLTBRG
Definition PDBdefs.h:111
BALL::PDB::RECORD_TYPE__COMPND
@ RECORD_TYPE__COMPND
Definition PDBdefs.h:66
BALL::PDB::RECORD_TYPE__SIGATM
@ RECORD_TYPE__SIGATM
Definition PDBdefs.h:108
BALL::PDB::RECORD_TYPE__ORIGX1
@ RECORD_TYPE__ORIGX1
Definition PDBdefs.h:97
BALL::PDB::RECORD_TYPE__MTRIX3
@ RECORD_TYPE__MTRIX3
Definition PDBdefs.h:95
BALL::PDB::RECORD_TYPE__CON061
@ RECORD_TYPE__CON061
Definition PDBdefs.h:69
BALL::PDB::RECORD_TYPE__CON06
@ RECORD_TYPE__CON06
Definition PDBdefs.h:68
BALL::PDB::RECORD_TYPE__REMARK
@ RECORD_TYPE__REMARK
Definition PDBdefs.h:100
BALL::PDB::RECORD_TYPE__MODRES
@ RECORD_TYPE__MODRES
Definition PDBdefs.h:92
BALL::PDB::RECORD_TYPE__DBREF
@ RECORD_TYPE__DBREF
Definition PDBdefs.h:74
BALL::PDB::RECORD_TYPE__HEADER
@ RECORD_TYPE__HEADER
Definition PDBdefs.h:80
BALL::PDB::RECORD_TYPE__EXPDTA
@ RECORD_TYPE__EXPDTA
Definition PDBdefs.h:77
BALL::PDB::RECORD_TYPE__HYDBND
@ RECORD_TYPE__HYDBND
Definition PDBdefs.h:86
BALL::PDB::RECORD_TYPE__SEQADV
@ RECORD_TYPE__SEQADV
Definition PDBdefs.h:105
BALL::PDB::RECORD_TYPE__HET
@ RECORD_TYPE__HET
Definition PDBdefs.h:82
BALL::PDB::RECORD_TYPE__LINK
@ RECORD_TYPE__LINK
Definition PDBdefs.h:89
BALL::PDB::RECORD_TYPE__HELIX
@ RECORD_TYPE__HELIX
Definition PDBdefs.h:81
BALL::PDB::RECORD_TYPE__HETNAM
@ RECORD_TYPE__HETNAM
Definition PDBdefs.h:84
BALL::PDB::RECORD_TYPE__SEQRES
@ RECORD_TYPE__SEQRES
Definition PDBdefs.h:106
BALL::PDB::ALL_RECORD_TYPES
@ ALL_RECORD_TYPES
Definition PDBdefs.h:122
BALL::PDB::RECORD_TYPE__ATOM
@ RECORD_TYPE__ATOM
Definition PDBdefs.h:62
BALL::PDB::RECORD_TYPE__SITE
@ RECORD_TYPE__SITE
Definition PDBdefs.h:110
BALL::PDB::RECORD_TYPE__FORMUL
@ RECORD_TYPE__FORMUL
Definition PDBdefs.h:78
BALL::PDB::RECORD_TYPE__JRNL
@ RECORD_TYPE__JRNL
Definition PDBdefs.h:87
BALL::PDB::RECORD_TYPE__CON062
@ RECORD_TYPE__CON062
Definition PDBdefs.h:70
BALL::PDB::RECORD_TYPE__ORIGX2
@ RECORD_TYPE__ORIGX2
Definition PDBdefs.h:98
BALL::PDB::RECORD_TYPE__FTNOTE
@ RECORD_TYPE__FTNOTE
Definition PDBdefs.h:79
BALL::PDB::RECORD_TYPE__MASTER
@ RECORD_TYPE__MASTER
Definition PDBdefs.h:90
BALL::PDB::RECORD_TYPE__SSBOND
@ RECORD_TYPE__SSBOND
Definition PDBdefs.h:114
BALL::PDB::RECORD_TYPE__TITLE
@ RECORD_TYPE__TITLE
Definition PDBdefs.h:116
BALL::PDB::RECORD_TYPE__END
@ RECORD_TYPE__END
Definition PDBdefs.h:75
BALL::PDB::RECORD_TYPE__CON063
@ RECORD_TYPE__CON063
Definition PDBdefs.h:71
BALL::PDB::RECORD_TYPE__TURN
@ RECORD_TYPE__TURN
Definition PDBdefs.h:117
BALL::PDB::RECORD_TYPE__AUTHOR
@ RECORD_TYPE__AUTHOR
Definition PDBdefs.h:63
BALL::PDB::RECORD_TYPE__KEYWDS
@ RECORD_TYPE__KEYWDS
Definition PDBdefs.h:88
BALL::PDB::RECORD_TYPE__ENDMDL
@ RECORD_TYPE__ENDMDL
Definition PDBdefs.h:76
BALL::PDB::RECORD_TYPE__REVDAT
@ RECORD_TYPE__REVDAT
Definition PDBdefs.h:101
BALL::PDB::RECORD_TYPE__ANISOU
@ RECORD_TYPE__ANISOU
Definition PDBdefs.h:61
BALL::PDB::RECORD_TYPE__HETATM
@ RECORD_TYPE__HETATM
Definition PDBdefs.h:83
BALL::PDB::RECORD_TYPE__TVECT
@ RECORD_TYPE__TVECT
Definition PDBdefs.h:118
BALL::PDB::FORMAT_SHEET
BALL_EXPORT const char * FORMAT_SHEET
BALL::PDB::Date
char Date[10]
Definition PDBdefs.h:263
BALL::PDB::RECORD_TAG_SEQRES
BALL_EXPORT const char * RECORD_TAG_SEQRES
BALL::PDB::FORMAT_KEYWDS
BALL_EXPORT const char * FORMAT_KEYWDS
BALL::PDB::FORMAT_SEQADV
BALL_EXPORT const char * FORMAT_SEQADV
BALL::PDB::FORMAT_END
BALL_EXPORT const char * FORMAT_END
BALL::PDB::RECORD_TAG_ENDMDL
BALL_EXPORT const char * RECORD_TAG_ENDMDL
BALL::PDB::String3
char String3[4]
Definition PDBdefs.h:315
BALL::PDB::FORMAT_CISPEP
BALL_EXPORT const char * FORMAT_CISPEP
BALL::PDB::RECORD_TAG_SPRSDE
BALL_EXPORT const char * RECORD_TAG_SPRSDE
BALL::PDB::Character
char Character
Definition PDBdefs.h:259
BALL::PDB::RECORD_TAG_TURN
BALL_EXPORT const char * RECORD_TAG_TURN
BALL::PDB::LString10
char LString10[11]
Definition PDBdefs.h:289
BALL::PDB::FORMAT_MODEL
BALL_EXPORT const char * FORMAT_MODEL
BALL::PDB::FORMAT_TURN
BALL_EXPORT const char * FORMAT_TURN
BALL::PDB::RECORD_TAG_SLTBRG
BALL_EXPORT const char * RECORD_TAG_SLTBRG
BALL::PDB::LString13
char LString13[14]
Definition PDBdefs.h:295
BALL::PDB::RECORD_TAG_MTRIX1
BALL_EXPORT const char * RECORD_TAG_MTRIX1
BALL::PDB::RECORD_TAG_HETSYN
BALL_EXPORT const char * RECORD_TAG_HETSYN
BALL::PDB::RECORD_TAG_HEADER
BALL_EXPORT const char * RECORD_TAG_HEADER
BALL::PDB::RECORD_TAG_HET
BALL_EXPORT const char * RECORD_TAG_HET
BALL::PDB::RECORD_TAG_CAVEAT
BALL_EXPORT const char * RECORD_TAG_CAVEAT
BALL::PDB::RECORD_TAG_CISPEP
BALL_EXPORT const char * RECORD_TAG_CISPEP
BALL::PDB::FORMAT_FORMUL
BALL_EXPORT const char * FORMAT_FORMUL
BALL::PDB::FORMAT_CRYST1
BALL_EXPORT const char * FORMAT_CRYST1
BALL::PDB::RECORD_TAG_ORIGX2
BALL_EXPORT const char * RECORD_TAG_ORIGX2
BALL::PDB::RECORD_TAG_SSBOND
BALL_EXPORT const char * RECORD_TAG_SSBOND
BALL::PDB::LString8
char LString8[9]
Definition PDBdefs.h:285
BALL::PDB::RECORD_TAG_REMARK
BALL_EXPORT const char * RECORD_TAG_REMARK
BALL::PDB::FORMAT_ATOM_PARTIAL_CRG
BALL_EXPORT const char * FORMAT_ATOM_PARTIAL_CRG
BALL::PDB::FORMAT_MASTER
BALL_EXPORT const char * FORMAT_MASTER
BALL::PDB::RECORD_TAG_CON063
BALL_EXPORT const char * RECORD_TAG_CON063
BALL::PDB::RECORD_TAG_MASTER
BALL_EXPORT const char * RECORD_TAG_MASTER
BALL::PDB::RECORD_TAG_FORMUL
BALL_EXPORT const char * RECORD_TAG_FORMUL
BALL::PDB::RECORD_TAG_ANISOU
BALL_EXPORT const char * RECORD_TAG_ANISOU
BALL::PDB::PDBList
char PDBList[SIZE_OF_PDB_RECORD_LINE+1]
Definition PDBdefs.h:269
BALL::PDB::SpecificationList
char SpecificationList[SIZE_OF_PDB_RECORD_LINE+1]
Definition PDBdefs.h:309
BALL::PDB::LString6
char LString6[7]
Definition PDBdefs.h:281
BALL::PDB::RECORD_TAG_EXPDTA
BALL_EXPORT const char * RECORD_TAG_EXPDTA
BALL::PDB::FORMAT_ORIGX1
BALL_EXPORT const char * FORMAT_ORIGX1
BALL::PDB::FORMAT_MTRIX2
BALL_EXPORT const char * FORMAT_MTRIX2
BALL::PDB::RECORD_TAG_REVDAT
BALL_EXPORT const char * RECORD_TAG_REVDAT
BALL::PDB::Real
double Real
Definition PDBdefs.h:299
BALL::PDB::FORMAT_SCALE3
BALL_EXPORT const char * FORMAT_SCALE3
BALL::PDB::FORMAT_LINK
BALL_EXPORT const char * FORMAT_LINK
BALL::PDB::FORMAT_HEADER
BALL_EXPORT const char * FORMAT_HEADER
BALL::PDB::RECORD_TAG_MTRIX2
BALL_EXPORT const char * RECORD_TAG_MTRIX2
BALL::PDB::LString4
char LString4[5]
Definition PDBdefs.h:277
BALL::PDB::RECORD_TAG_TVECT
BALL_EXPORT const char * RECORD_TAG_TVECT
BALL::PDB::AChar
char AChar
Definition PDBdefs.h:255
BALL::PDB::RECORD_TAG_KEYWDS
BALL_EXPORT const char * RECORD_TAG_KEYWDS
BALL::PDB::LString3
char LString3[4]
Definition PDBdefs.h:275
BALL::PDB::RECORD_TAG_AUTHOR
BALL_EXPORT const char * RECORD_TAG_AUTHOR
BALL::PDB::LString5
char LString5[6]
Definition PDBdefs.h:279
BALL::PDB::RECORD_TAG_SIGATM
BALL_EXPORT const char * RECORD_TAG_SIGATM
BALL::PDB::RECORD_TAG_HETNAM
BALL_EXPORT const char * RECORD_TAG_HETNAM
BALL::PDB::LString
char LString[SIZE_OF_PDB_RECORD_LINE+1]
Definition PDBdefs.h:271
BALL::PDB::RECORD_TAG_SCALE1
BALL_EXPORT const char * RECORD_TAG_SCALE1
BALL::PDB::ResidueName
char ResidueName[4]
Definition PDBdefs.h:303
BALL::PDB::RECORD_TAG_MODRES
BALL_EXPORT const char * RECORD_TAG_MODRES
BALL::PDB::RECORD_TAG_SCALE3
BALL_EXPORT const char * RECORD_TAG_SCALE3
BALL::PDB::LString11
char LString11[12]
Definition PDBdefs.h:291
BALL::PDB::Integer
long Integer
Definition PDBdefs.h:267
BALL::PDB::String4
char String4[5]
Definition PDBdefs.h:317
BALL::PDB::RECORD_TAG_COMPND
BALL_EXPORT const char * RECORD_TAG_COMPND
BALL::PDB::FORMAT_SLTBRG
BALL_EXPORT const char * FORMAT_SLTBRG
BALL::PDB::FORMAT_SEQRES
BALL_EXPORT const char * FORMAT_SEQRES
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::Position
BALL_SIZE_TYPE Position
Definition COMMON/global.h:140
residue.h
secondaryStructure.h
BALL::PDB::AdditionalAtomInfo::current_chain
const Chain * current_chain
Definition PDBdefs.h:1335
BALL::PDB::AdditionalAtomInfo::residue_id
Integer residue_id
Definition PDBdefs.h:1337
BALL::PDB::AdditionalAtomInfo::pdb_id
LString4 pdb_id
Definition PDBdefs.h:1341
BALL::PDB::AdditionalAtomInfo::chain_id
AChar chain_id
Definition PDBdefs.h:1339
BALL::PDB::AdditionalAtomInfo::residue_name
LString3 residue_name
Definition PDBdefs.h:1340
BALL::PDB::AdditionalAtomInfo::current_residue
const ::BALL::Residue * current_residue
Definition PDBdefs.h:1336
BALL::PDB::AdditionalAtomInfo::number
Position number
Definition PDBdefs.h:1342
BALL::PDB::AdditionalAtomInfo::AdditionalAtomInfo
AdditionalAtomInfo()
Definition PDBdefs.h:1344
BALL::PDB::AdditionalAtomInfo::residue_insertion_code
AChar residue_insertion_code
Definition PDBdefs.h:1338
BALL::PDB::BookKeeping::conect_records
Size conect_records
Definition PDBdefs.h:1220
BALL::PDB::BookKeeping::het_records
Size het_records
Definition PDBdefs.h:1212
BALL::PDB::BookKeeping::ter_records
Size ter_records
Definition PDBdefs.h:1219
BALL::PDB::BookKeeping::clear
void clear()
Definition PDBdefs.h:1228
BALL::PDB::BookKeeping::site_records
Size site_records
Definition PDBdefs.h:1216
BALL::PDB::BookKeeping::atomic_coordinate_records
Size atomic_coordinate_records
Definition PDBdefs.h:1218
BALL::PDB::BookKeeping::turn_records
Size turn_records
Definition PDBdefs.h:1215
BALL::PDB::BookKeeping::seqres_records
Size seqres_records
Definition PDBdefs.h:1221
BALL::PDB::BookKeeping::coordinate_transformation_records
Size coordinate_transformation_records
Definition PDBdefs.h:1217
BALL::PDB::BookKeeping::helix_records
Size helix_records
Definition PDBdefs.h:1213
BALL::PDB::BookKeeping::remark_records
Size remark_records
Definition PDBdefs.h:1211
BALL::PDB::BookKeeping::BookKeeping
BookKeeping()
Definition PDBdefs.h:1223
BALL::PDB::BookKeeping::sheet_records
Size sheet_records
Definition PDBdefs.h:1214
BALL::PDB::RecordANISOU
Definition PDBdefs.h:376
BALL::PDB::RecordANISOU::u12
Integer u12
Definition PDBdefs.h:386
BALL::PDB::RecordANISOU::alternate_location_indicator
Character alternate_location_indicator
Definition PDBdefs.h:381
BALL::PDB::RecordANISOU::record_type
RecordType record_type
Definition PDBdefs.h:377
BALL::PDB::RecordANISOU::u13
Integer u13
Definition PDBdefs.h:387
BALL::PDB::RecordANISOU::element_symbol
LString2 element_symbol
Definition PDBdefs.h:390
BALL::PDB::RecordANISOU::u23
Integer u23
Definition PDBdefs.h:388
BALL::PDB::RecordANISOU::u11
Integer u11
Definition PDBdefs.h:383
BALL::PDB::RecordANISOU::u33
Integer u33
Definition PDBdefs.h:385
BALL::PDB::RecordANISOU::charge
LString2 charge
Definition PDBdefs.h:391
BALL::PDB::RecordANISOU::segment_ID
LString4 segment_ID
Definition PDBdefs.h:389
BALL::PDB::RecordANISOU::record_name
RecordName record_name
Definition PDBdefs.h:378
BALL::PDB::RecordANISOU::residue
Residue residue
Definition PDBdefs.h:382
BALL::PDB::RecordANISOU::atom_name
Atom atom_name
Definition PDBdefs.h:380
BALL::PDB::RecordANISOU::u22
Integer u22
Definition PDBdefs.h:384
BALL::PDB::RecordANISOU::serial_number
Integer serial_number
Definition PDBdefs.h:379
BALL::PDB::RecordATOM
Definition PDBdefs.h:397
BALL::PDB::RecordATOM::record_name
RecordName record_name
Definition PDBdefs.h:399
BALL::PDB::RecordATOM::segment_ID
LString4 segment_ID
Definition PDBdefs.h:407
BALL::PDB::RecordATOM::orthogonal_vector
Real orthogonal_vector[3]
Definition PDBdefs.h:404
BALL::PDB::RecordATOM::element_symbol
LString2 element_symbol
Definition PDBdefs.h:408
BALL::PDB::RecordATOM::partial_charge
LString4 partial_charge
Definition PDBdefs.h:410
BALL::PDB::RecordATOM::alternate_location_indicator
Character alternate_location_indicator
Definition PDBdefs.h:402
BALL::PDB::RecordATOM::charge
LString2 charge
Definition PDBdefs.h:409
BALL::PDB::RecordATOM::temperature_factor
Real temperature_factor
Definition PDBdefs.h:406
BALL::PDB::RecordATOM::residue
Residue residue
Definition PDBdefs.h:403
BALL::PDB::RecordATOM::atom_name
Atom atom_name
Definition PDBdefs.h:401
BALL::PDB::RecordATOM::record_type
RecordType record_type
Definition PDBdefs.h:398
BALL::PDB::RecordATOM::serial_number
Integer serial_number
Definition PDBdefs.h:400
BALL::PDB::RecordATOM::occupancy
Real occupancy
Definition PDBdefs.h:405
BALL::PDB::RecordAUTHOR
Definition PDBdefs.h:416
BALL::PDB::RecordAUTHOR::continuation
Continuation continuation
Definition PDBdefs.h:419
BALL::PDB::RecordAUTHOR::record_type
RecordType record_type
Definition PDBdefs.h:417
BALL::PDB::RecordAUTHOR::record_name
RecordName record_name
Definition PDBdefs.h:418
BALL::PDB::RecordAUTHOR::authors
PDBList authors
Definition PDBdefs.h:420
BALL::PDB::RecordCAVEAT
Definition PDBdefs.h:426
BALL::PDB::RecordCAVEAT::comment
PDBString comment
Definition PDBdefs.h:431
BALL::PDB::RecordCAVEAT::record_name
RecordName record_name
Definition PDBdefs.h:428
BALL::PDB::RecordCAVEAT::record_type
RecordType record_type
Definition PDBdefs.h:427
BALL::PDB::RecordCAVEAT::continuation
Continuation continuation
Definition PDBdefs.h:429
BALL::PDB::RecordCAVEAT::entry_code
IDcode entry_code
Definition PDBdefs.h:430
BALL::PDB::RecordCISPEP
Definition PDBdefs.h:437
BALL::PDB::RecordCISPEP::specific_model_ID
Integer specific_model_ID
Definition PDBdefs.h:443
BALL::PDB::RecordCISPEP::record_type
RecordType record_type
Definition PDBdefs.h:439
BALL::PDB::RecordCISPEP::angle_measure
Real angle_measure
Definition PDBdefs.h:444
BALL::PDB::RecordCISPEP::record_name
RecordName record_name
Definition PDBdefs.h:440
BALL::PDB::RecordCISPEP::record_serial_number
Integer record_serial_number
Definition PDBdefs.h:441
BALL::PDB::RecordCISPEP::residue
Residue residue[2]
Definition PDBdefs.h:442
BALL::PDB::RecordCOMPND
Definition PDBdefs.h:450
BALL::PDB::RecordCOMPND::component_description
SpecificationList component_description
Definition PDBdefs.h:454
BALL::PDB::RecordCOMPND::record_name
RecordName record_name
Definition PDBdefs.h:452
BALL::PDB::RecordCOMPND::continuation
Continuation continuation
Definition PDBdefs.h:453
BALL::PDB::RecordCOMPND::record_type
RecordType record_type
Definition PDBdefs.h:451
BALL::PDB::RecordCON061
Definition PDBdefs.h:498
BALL::PDB::RecordCON061::clear
void clear()
Definition PDBdefs.h:504
BALL::PDB::RecordCON061::bond_atom
Integer bond_atom[4]
Definition PDBdefs.h:502
BALL::PDB::RecordCON061::record_name
RecordName record_name
Definition PDBdefs.h:500
BALL::PDB::RecordCON061::record_type
RecordType record_type
Definition PDBdefs.h:499
BALL::PDB::RecordCON061::atom_serial_number
Integer atom_serial_number
Definition PDBdefs.h:501
BALL::PDB::RecordCON062
Definition PDBdefs.h:514
BALL::PDB::RecordCON062::record_name
RecordName record_name
Definition PDBdefs.h:516
BALL::PDB::RecordCON062::atom_serial_number
Integer atom_serial_number
Definition PDBdefs.h:517
BALL::PDB::RecordCON062::record_type
RecordType record_type
Definition PDBdefs.h:515
BALL::PDB::RecordCON062::clear
void clear()
Definition PDBdefs.h:520
BALL::PDB::RecordCON062::bond_atom
Integer bond_atom[1]
Definition PDBdefs.h:518
BALL::PDB::RecordCON063
Definition PDBdefs.h:530
BALL::PDB::RecordCON063::record_name
RecordName record_name
Definition PDBdefs.h:532
BALL::PDB::RecordCON063::clear
void clear()
Definition PDBdefs.h:536
BALL::PDB::RecordCON063::atom_serial_number
Integer atom_serial_number
Definition PDBdefs.h:533
BALL::PDB::RecordCON063::record_type
RecordType record_type
Definition PDBdefs.h:531
BALL::PDB::RecordCON063::bond_atom
Integer bond_atom[2]
Definition PDBdefs.h:534
BALL::PDB::RecordCON064
Definition PDBdefs.h:546
BALL::PDB::RecordCON064::record_name
RecordName record_name
Definition PDBdefs.h:548
BALL::PDB::RecordCON064::bond_atom
Integer bond_atom[3]
Definition PDBdefs.h:550
BALL::PDB::RecordCON064::clear
void clear()
Definition PDBdefs.h:552
BALL::PDB::RecordCON064::atom_serial_number
Integer atom_serial_number
Definition PDBdefs.h:549
BALL::PDB::RecordCON064::record_type
RecordType record_type
Definition PDBdefs.h:547
BALL::PDB::RecordCON06
Definition PDBdefs.h:482
BALL::PDB::RecordCON06::atom_serial_number
Integer atom_serial_number
Definition PDBdefs.h:485
BALL::PDB::RecordCON06::clear
void clear()
Definition PDBdefs.h:488
BALL::PDB::RecordCON06::record_type
RecordType record_type
Definition PDBdefs.h:483
BALL::PDB::RecordCON06::bond_atom
Integer bond_atom[4]
Definition PDBdefs.h:486
BALL::PDB::RecordCON06::record_name
RecordName record_name
Definition PDBdefs.h:484
BALL::PDB::RecordCONECT
Definition PDBdefs.h:460
BALL::PDB::RecordCONECT::record_name
RecordName record_name
Definition PDBdefs.h:462
BALL::PDB::RecordCONECT::hbond_atom
Integer hbond_atom[4]
Definition PDBdefs.h:465
BALL::PDB::RecordCONECT::atom_serial_number
Integer atom_serial_number
Definition PDBdefs.h:463
BALL::PDB::RecordCONECT::clear
void clear()
Definition PDBdefs.h:468
BALL::PDB::RecordCONECT::bond_atom
Integer bond_atom[4]
Definition PDBdefs.h:464
BALL::PDB::RecordCONECT::salt_bridge_atom
Integer salt_bridge_atom[2]
Definition PDBdefs.h:466
BALL::PDB::RecordCONECT::record_type
RecordType record_type
Definition PDBdefs.h:461
BALL::PDB::RecordCRYST1::UnitCell
Definition PDBdefs.h:570
BALL::PDB::RecordCRYST1::UnitCell::alpha
Real alpha
Definition PDBdefs.h:574
BALL::PDB::RecordCRYST1::UnitCell::space_group
LString space_group
Definition PDBdefs.h:577
BALL::PDB::RecordCRYST1::UnitCell::z_value
Integer z_value
Definition PDBdefs.h:578
BALL::PDB::RecordCRYST1::UnitCell::gamma
Real gamma
Definition PDBdefs.h:576
BALL::PDB::RecordCRYST1::UnitCell::c
Real c
Definition PDBdefs.h:573
BALL::PDB::RecordCRYST1::UnitCell::b
Real b
Definition PDBdefs.h:572
BALL::PDB::RecordCRYST1::UnitCell::beta
Real beta
Definition PDBdefs.h:575
BALL::PDB::RecordCRYST1::UnitCell::a
Real a
Definition PDBdefs.h:571
BALL::PDB::RecordCRYST1
Definition PDBdefs.h:565
BALL::PDB::RecordCRYST1::record_name
RecordName record_name
Definition PDBdefs.h:567
BALL::PDB::RecordCRYST1::record_type
RecordType record_type
Definition PDBdefs.h:566
BALL::PDB::RecordDBREF::EndingDatabaseSegment
Definition PDBdefs.h:613
BALL::PDB::RecordDBREF::EndingDatabaseSegment::number
Integer number
Definition PDBdefs.h:614
BALL::PDB::RecordDBREF::EndingDatabaseSegment::insertion_code
AChar insertion_code
Definition PDBdefs.h:615
BALL::PDB::RecordDBREF::EndingSequence
Definition PDBdefs.h:598
BALL::PDB::RecordDBREF::EndingSequence::insertion_code
AChar insertion_code
Definition PDBdefs.h:600
BALL::PDB::RecordDBREF::EndingSequence::number
Integer number
Definition PDBdefs.h:599
BALL::PDB::RecordDBREF::InitialDatabaseSegment
Definition PDBdefs.h:607
BALL::PDB::RecordDBREF::InitialDatabaseSegment::number
Integer number
Definition PDBdefs.h:608
BALL::PDB::RecordDBREF::InitialDatabaseSegment::insertion_code
AChar insertion_code
Definition PDBdefs.h:609
BALL::PDB::RecordDBREF::InitialSequence
Definition PDBdefs.h:592
BALL::PDB::RecordDBREF::InitialSequence::number
Integer number
Definition PDBdefs.h:593
BALL::PDB::RecordDBREF::InitialSequence::insertion_code
AChar insertion_code
Definition PDBdefs.h:594
BALL::PDB::RecordDBREF
Definition PDBdefs.h:585
BALL::PDB::RecordDBREF::record_type
RecordType record_type
Definition PDBdefs.h:586
BALL::PDB::RecordDBREF::sequence_database_ID_code
LString12 sequence_database_ID_code
Definition PDBdefs.h:604
BALL::PDB::RecordDBREF::sequence_database_accession_code
LString8 sequence_database_accession_code
Definition PDBdefs.h:603
BALL::PDB::RecordDBREF::sequence_database_name
LString6 sequence_database_name
Definition PDBdefs.h:602
BALL::PDB::RecordDBREF::record_name
RecordName record_name
Definition PDBdefs.h:587
BALL::PDB::RecordDBREF::entry_code
IDcode entry_code
Definition PDBdefs.h:588
BALL::PDB::RecordDBREF::chain_ID
Character chain_ID
Definition PDBdefs.h:589
BALL::PDB::RecordENDMDL
Definition PDBdefs.h:628
BALL::PDB::RecordENDMDL::record_type
RecordType record_type
Definition PDBdefs.h:629
BALL::PDB::RecordENDMDL::record_name
RecordName record_name
Definition PDBdefs.h:630
BALL::PDB::RecordEND
Definition PDBdefs.h:621
BALL::PDB::RecordEND::record_type
RecordType record_type
Definition PDBdefs.h:622
BALL::PDB::RecordEND::record_name
RecordName record_name
Definition PDBdefs.h:623
BALL::PDB::RecordEXPDTA
Definition PDBdefs.h:635
BALL::PDB::RecordEXPDTA::technique
SList technique
Definition PDBdefs.h:639
BALL::PDB::RecordEXPDTA::continuation
Continuation continuation
Definition PDBdefs.h:638
BALL::PDB::RecordEXPDTA::record_type
RecordType record_type
Definition PDBdefs.h:636
BALL::PDB::RecordEXPDTA::record_name
RecordName record_name
Definition PDBdefs.h:637
BALL::PDB::RecordFORMUL
Definition PDBdefs.h:644
BALL::PDB::RecordFORMUL::chemical_formula
PDBString chemical_formula
Definition PDBdefs.h:651
BALL::PDB::RecordFORMUL::is_water
Character is_water
Definition PDBdefs.h:650
BALL::PDB::RecordFORMUL::record_type
RecordType record_type
Definition PDBdefs.h:645
BALL::PDB::RecordFORMUL::component_number
Integer component_number
Definition PDBdefs.h:647
BALL::PDB::RecordFORMUL::continuation_number
Integer continuation_number
Definition PDBdefs.h:649
BALL::PDB::RecordFORMUL::record_name
RecordName record_name
Definition PDBdefs.h:646
BALL::PDB::RecordFORMUL::het_ID
LString3 het_ID
Definition PDBdefs.h:648
BALL::PDB::RecordFTNOTE
Definition PDBdefs.h:656
BALL::PDB::RecordFTNOTE::record_name
RecordName record_name
Definition PDBdefs.h:658
BALL::PDB::RecordFTNOTE::record_type
RecordType record_type
Definition PDBdefs.h:657
BALL::PDB::RecordFTNOTE::number
Integer number
Definition PDBdefs.h:659
BALL::PDB::RecordFTNOTE::text
PDBString text
Definition PDBdefs.h:660
BALL::PDB::RecordHEADER
Definition PDBdefs.h:665
BALL::PDB::RecordHEADER::record_type
RecordType record_type
Definition PDBdefs.h:666
BALL::PDB::RecordHEADER::ID_code
IDcode ID_code
Definition PDBdefs.h:670
BALL::PDB::RecordHEADER::deposition_date
Date deposition_date
Definition PDBdefs.h:669
BALL::PDB::RecordHEADER::record_name
RecordName record_name
Definition PDBdefs.h:667
BALL::PDB::RecordHEADER::classification
String40 classification
Definition PDBdefs.h:668
BALL::PDB::RecordHELIX::record_type
RecordType record_type
Definition PDBdefs.h:676
BALL::PDB::RecordHELIX::RecordHELIX
RecordHELIX()
Definition PDBdefs.h:686
BALL::PDB::RecordHELIX::initial_residue
Residue initial_residue
Definition PDBdefs.h:680
BALL::PDB::RecordHELIX::comment
PDBString comment
Definition PDBdefs.h:683
BALL::PDB::RecordHELIX::helix_class
Integer helix_class
Definition PDBdefs.h:682
BALL::PDB::RecordHELIX::terminal_residue
Residue terminal_residue
Definition PDBdefs.h:681
BALL::PDB::RecordHELIX::clear
void clear()
Definition PDBdefs.h:687
BALL::PDB::RecordHELIX::record_name
RecordName record_name
Definition PDBdefs.h:677
BALL::PDB::RecordHELIX::length
Integer length
Definition PDBdefs.h:684
BALL::PDB::RecordHELIX::serial_number
Integer serial_number
Definition PDBdefs.h:678
BALL::PDB::RecordHELIX::helix_ID
LString3 helix_ID
Definition PDBdefs.h:679
BALL::PDB::RecordHETATM
Definition PDBdefs.h:713
BALL::PDB::RecordHETATM::orthogonal_vector
Real orthogonal_vector[3]
Definition PDBdefs.h:720
BALL::PDB::RecordHETATM::element_symbol
LString2 element_symbol
Definition PDBdefs.h:724
BALL::PDB::RecordHETATM::record_type
RecordType record_type
Definition PDBdefs.h:714
BALL::PDB::RecordHETATM::atom_name
Atom atom_name
Definition PDBdefs.h:717
BALL::PDB::RecordHETATM::temperature_factor
Real temperature_factor
Definition PDBdefs.h:722
BALL::PDB::RecordHETATM::charge
LString2 charge
Definition PDBdefs.h:725
BALL::PDB::RecordHETATM::record_name
RecordName record_name
Definition PDBdefs.h:715
BALL::PDB::RecordHETATM::residue
Residue residue
Definition PDBdefs.h:719
BALL::PDB::RecordHETATM::serial_number
Integer serial_number
Definition PDBdefs.h:716
BALL::PDB::RecordHETATM::segment_ID
LString4 segment_ID
Definition PDBdefs.h:723
BALL::PDB::RecordHETATM::occupancy
Real occupancy
Definition PDBdefs.h:721
BALL::PDB::RecordHETATM::alternate_location_indicator
Character alternate_location_indicator
Definition PDBdefs.h:718
BALL::PDB::RecordHETNAM
Definition PDBdefs.h:730
BALL::PDB::RecordHETNAM::het_ID
LString3 het_ID
Definition PDBdefs.h:734
BALL::PDB::RecordHETNAM::record_name
RecordName record_name
Definition PDBdefs.h:732
BALL::PDB::RecordHETNAM::record_type
RecordType record_type
Definition PDBdefs.h:731
BALL::PDB::RecordHETNAM::chemical_name
PDBString chemical_name
Definition PDBdefs.h:735
BALL::PDB::RecordHETNAM::continuation
Continuation continuation
Definition PDBdefs.h:733
BALL::PDB::RecordHETSYN
Definition PDBdefs.h:740
BALL::PDB::RecordHETSYN::record_name
RecordName record_name
Definition PDBdefs.h:742
BALL::PDB::RecordHETSYN::het_ID
LString3 het_ID
Definition PDBdefs.h:744
BALL::PDB::RecordHETSYN::continuation
Continuation continuation
Definition PDBdefs.h:743
BALL::PDB::RecordHETSYN::record_type
RecordType record_type
Definition PDBdefs.h:741
BALL::PDB::RecordHETSYN::het_synonyms
SList het_synonyms
Definition PDBdefs.h:745
BALL::PDB::RecordHET
Definition PDBdefs.h:703
BALL::PDB::RecordHET::residue
Residue residue
Definition PDBdefs.h:706
BALL::PDB::RecordHET::text
PDBString text
Definition PDBdefs.h:708
BALL::PDB::RecordHET::record_type
RecordType record_type
Definition PDBdefs.h:704
BALL::PDB::RecordHET::number_of_HETATM_records
Integer number_of_HETATM_records
Definition PDBdefs.h:707
BALL::PDB::RecordHET::record_name
RecordName record_name
Definition PDBdefs.h:705
BALL::PDB::RecordHYDBND::HydrogenAtom
Definition PDBdefs.h:764
BALL::PDB::RecordHYDBND::HydrogenAtom::atom_name
Atom atom_name
Definition PDBdefs.h:765
BALL::PDB::RecordHYDBND::HydrogenAtom::alternate_location_indicator
Character alternate_location_indicator
Definition PDBdefs.h:766
BALL::PDB::RecordHYDBND::HydrogenAtom::residue
Residue residue
Definition PDBdefs.h:767
BALL::PDB::RecordHYDBND::HydrogenPartnerAtom
Definition PDBdefs.h:755
BALL::PDB::RecordHYDBND::HydrogenPartnerAtom::alternate_location_indicator
Character alternate_location_indicator
Definition PDBdefs.h:757
BALL::PDB::RecordHYDBND::HydrogenPartnerAtom::atom_name
Atom atom_name
Definition PDBdefs.h:756
BALL::PDB::RecordHYDBND::HydrogenPartnerAtom::residue
Residue residue
Definition PDBdefs.h:758
BALL::PDB::RecordHYDBND
Definition PDBdefs.h:750
BALL::PDB::RecordHYDBND::hydrogen_partner_atom
HydrogenPartnerAtom hydrogen_partner_atom[2]
Definition PDBdefs.h:761
BALL::PDB::RecordHYDBND::second_non_hydrogen_atom
SymmetryOperator second_non_hydrogen_atom
Definition PDBdefs.h:771
BALL::PDB::RecordHYDBND::record_type
RecordType record_type
Definition PDBdefs.h:751
BALL::PDB::RecordHYDBND::hydrogen_atom
HydrogenAtom hydrogen_atom
Definition PDBdefs.h:769
BALL::PDB::RecordHYDBND::first_non_hydrogen_atom
SymmetryOperator first_non_hydrogen_atom
Definition PDBdefs.h:770
BALL::PDB::RecordHYDBND::record_name
RecordName record_name
Definition PDBdefs.h:752
BALL::PDB::RecordJRNL
Definition PDBdefs.h:776
BALL::PDB::RecordJRNL::text
LString text
Definition PDBdefs.h:779
BALL::PDB::RecordJRNL::record_name
RecordName record_name
Definition PDBdefs.h:778
BALL::PDB::RecordJRNL::record_type
RecordType record_type
Definition PDBdefs.h:777
BALL::PDB::RecordKEYWDS
Definition PDBdefs.h:783
BALL::PDB::RecordKEYWDS::record_type
RecordType record_type
Definition PDBdefs.h:784
BALL::PDB::RecordKEYWDS::record_name
RecordName record_name
Definition PDBdefs.h:785
BALL::PDB::RecordKEYWDS::continuation
Continuation continuation
Definition PDBdefs.h:786
BALL::PDB::RecordKEYWDS::keywords
PDBList keywords
Definition PDBdefs.h:787
BALL::PDB::RecordLINK::LinkPartner
Definition PDBdefs.h:796
BALL::PDB::RecordLINK::LinkPartner::atom_name
Atom atom_name
Definition PDBdefs.h:797
BALL::PDB::RecordLINK::LinkPartner::alternate_location_indicator
Character alternate_location_indicator
Definition PDBdefs.h:798
BALL::PDB::RecordLINK::LinkPartner::residue
Residue residue
Definition PDBdefs.h:799
BALL::PDB::RecordLINK
Definition PDBdefs.h:791
BALL::PDB::RecordLINK::link_partner
LinkPartner link_partner[2]
Definition PDBdefs.h:801
BALL::PDB::RecordLINK::record_name
RecordName record_name
Definition PDBdefs.h:793
BALL::PDB::RecordLINK::second_atom
SymmetryOperator second_atom
Definition PDBdefs.h:803
BALL::PDB::RecordLINK::record_type
RecordType record_type
Definition PDBdefs.h:792
BALL::PDB::RecordLINK::first_atom
SymmetryOperator first_atom
Definition PDBdefs.h:802
BALL::PDB::RecordMASTER::number_of_REMARK_records
Integer number_of_REMARK_records
Definition PDBdefs.h:810
BALL::PDB::RecordMASTER::number_of_SEQRES_records
Integer number_of_SEQRES_records
Definition PDBdefs.h:821
BALL::PDB::RecordMASTER::number_of_SITE_records
Integer number_of_SITE_records
Definition PDBdefs.h:816
BALL::PDB::RecordMASTER::number_of_ATOM_HETATM_records
Integer number_of_ATOM_HETATM_records
Definition PDBdefs.h:818
BALL::PDB::RecordMASTER::number_of_HELIX_records
Integer number_of_HELIX_records
Definition PDBdefs.h:813
BALL::PDB::RecordMASTER::clear
void clear()
Definition PDBdefs.h:824
BALL::PDB::RecordMASTER::number_of_CONECT_records
Integer number_of_CONECT_records
Definition PDBdefs.h:820
BALL::PDB::RecordMASTER::number_of_ORIGX_SCALE_MTRIX_records
Integer number_of_ORIGX_SCALE_MTRIX_records
Definition PDBdefs.h:817
BALL::PDB::RecordMASTER::record_type
RecordType record_type
Definition PDBdefs.h:808
BALL::PDB::RecordMASTER::number_of_TURN_records
Integer number_of_TURN_records
Definition PDBdefs.h:815
BALL::PDB::RecordMASTER::number_of_SHEET_records
Integer number_of_SHEET_records
Definition PDBdefs.h:814
BALL::PDB::RecordMASTER::number_of_TER_records
Integer number_of_TER_records
Definition PDBdefs.h:819
BALL::PDB::RecordMASTER::RecordMASTER
RecordMASTER()
Definition PDBdefs.h:823
BALL::PDB::RecordMASTER::number_of_HET_records
Integer number_of_HET_records
Definition PDBdefs.h:812
BALL::PDB::RecordMASTER::zero
Integer zero
Definition PDBdefs.h:811
BALL::PDB::RecordMASTER::record_name
RecordName record_name
Definition PDBdefs.h:809
BALL::PDB::RecordMODEL
Definition PDBdefs.h:837
BALL::PDB::RecordMODEL::record_name
RecordName record_name
Definition PDBdefs.h:839
BALL::PDB::RecordMODEL::model_serial_number
Integer model_serial_number
Definition PDBdefs.h:840
BALL::PDB::RecordMODEL::record_type
RecordType record_type
Definition PDBdefs.h:838
BALL::PDB::RecordMODRES
Definition PDBdefs.h:844
BALL::PDB::RecordMODRES::comment
PDBString comment
Definition PDBdefs.h:850
BALL::PDB::RecordMODRES::residue
Residue residue
Definition PDBdefs.h:848
BALL::PDB::RecordMODRES::record_name
RecordName record_name
Definition PDBdefs.h:846
BALL::PDB::RecordMODRES::standard_residue_name
ResidueName standard_residue_name
Definition PDBdefs.h:849
BALL::PDB::RecordMODRES::entry_code
IDcode entry_code
Definition PDBdefs.h:847
BALL::PDB::RecordMODRES::record_type
RecordType record_type
Definition PDBdefs.h:845
BALL::PDB::RecordMTRIX1
Definition PDBdefs.h:854
BALL::PDB::RecordMTRIX1::is_given
Integer is_given
Definition PDBdefs.h:859
BALL::PDB::RecordMTRIX1::serial_number
Integer serial_number
Definition PDBdefs.h:857
BALL::PDB::RecordMTRIX1::record_name
RecordName record_name
Definition PDBdefs.h:856
BALL::PDB::RecordMTRIX1::transformation_matrix
Real transformation_matrix[4]
Definition PDBdefs.h:858
BALL::PDB::RecordMTRIX1::record_type
RecordType record_type
Definition PDBdefs.h:855
BALL::PDB::RecordMTRIX2
Definition PDBdefs.h:863
BALL::PDB::RecordMTRIX2::record_name
RecordName record_name
Definition PDBdefs.h:865
BALL::PDB::RecordMTRIX2::transformation_matrix
Real transformation_matrix[4]
Definition PDBdefs.h:867
BALL::PDB::RecordMTRIX2::is_given
Integer is_given
Definition PDBdefs.h:868
BALL::PDB::RecordMTRIX2::serial_number
Integer serial_number
Definition PDBdefs.h:866
BALL::PDB::RecordMTRIX2::record_type
RecordType record_type
Definition PDBdefs.h:864
BALL::PDB::RecordMTRIX3
Definition PDBdefs.h:872
BALL::PDB::RecordMTRIX3::record_name
RecordName record_name
Definition PDBdefs.h:874
BALL::PDB::RecordMTRIX3::is_given
Integer is_given
Definition PDBdefs.h:877
BALL::PDB::RecordMTRIX3::serial_number
Integer serial_number
Definition PDBdefs.h:875
BALL::PDB::RecordMTRIX3::record_type
RecordType record_type
Definition PDBdefs.h:873
BALL::PDB::RecordMTRIX3::transformation_matrix
Real transformation_matrix[4]
Definition PDBdefs.h:876
BALL::PDB::RecordOBSLTE
Definition PDBdefs.h:881
BALL::PDB::RecordOBSLTE::record_name
RecordName record_name
Definition PDBdefs.h:883
BALL::PDB::RecordOBSLTE::replacing_entry_code
IDcode replacing_entry_code[8]
Definition PDBdefs.h:887
BALL::PDB::RecordOBSLTE::entry_code
IDcode entry_code
Definition PDBdefs.h:886
BALL::PDB::RecordOBSLTE::record_type
RecordType record_type
Definition PDBdefs.h:882
BALL::PDB::RecordOBSLTE::continuation
Continuation continuation
Definition PDBdefs.h:884
BALL::PDB::RecordOBSLTE::entry_replaced_date
Date entry_replaced_date
Definition PDBdefs.h:885
BALL::PDB::RecordORIGX1
Definition PDBdefs.h:891
BALL::PDB::RecordORIGX1::record_name
RecordName record_name
Definition PDBdefs.h:893
BALL::PDB::RecordORIGX1::record_type
RecordType record_type
Definition PDBdefs.h:892
BALL::PDB::RecordORIGX1::transformation_matrix
Real transformation_matrix[4]
Definition PDBdefs.h:894
BALL::PDB::RecordORIGX2
Definition PDBdefs.h:898
BALL::PDB::RecordORIGX2::record_name
RecordName record_name
Definition PDBdefs.h:900
BALL::PDB::RecordORIGX2::transformation_matrix
Real transformation_matrix[4]
Definition PDBdefs.h:901
BALL::PDB::RecordORIGX2::record_type
RecordType record_type
Definition PDBdefs.h:899
BALL::PDB::RecordORIGX3
Definition PDBdefs.h:905
BALL::PDB::RecordORIGX3::record_name
RecordName record_name
Definition PDBdefs.h:907
BALL::PDB::RecordORIGX3::record_type
RecordType record_type
Definition PDBdefs.h:906
BALL::PDB::RecordORIGX3::transformation_matrix
Real transformation_matrix[4]
Definition PDBdefs.h:908
BALL::PDB::RecordREMARK
Definition PDBdefs.h:912
BALL::PDB::RecordREMARK::text
LString text
Definition PDBdefs.h:916
BALL::PDB::RecordREMARK::record_name
RecordName record_name
Definition PDBdefs.h:914
BALL::PDB::RecordREMARK::remark_number
Integer remark_number
Definition PDBdefs.h:915
BALL::PDB::RecordREMARK::record_type
RecordType record_type
Definition PDBdefs.h:913
BALL::PDB::RecordREVDAT
Definition PDBdefs.h:920
BALL::PDB::RecordREVDAT::record_type
RecordType record_type
Definition PDBdefs.h:921
BALL::PDB::RecordREVDAT::modification_type
Integer modification_type
Definition PDBdefs.h:927
BALL::PDB::RecordREVDAT::modification_date
Date modification_date
Definition PDBdefs.h:925
BALL::PDB::RecordREVDAT::name_of_modified_record
LString6 name_of_modified_record[4]
Definition PDBdefs.h:928
BALL::PDB::RecordREVDAT::record_name
RecordName record_name
Definition PDBdefs.h:922
BALL::PDB::RecordREVDAT::modification_ID
String5 modification_ID
Definition PDBdefs.h:926
BALL::PDB::RecordREVDAT::modification_number
Integer modification_number
Definition PDBdefs.h:923
BALL::PDB::RecordREVDAT::continuation
Continuation continuation
Definition PDBdefs.h:924
BALL::PDB::RecordSCALE1
Definition PDBdefs.h:933
BALL::PDB::RecordSCALE1::transformation_matrix
Real transformation_matrix[4]
Definition PDBdefs.h:936
BALL::PDB::RecordSCALE1::record_type
RecordType record_type
Definition PDBdefs.h:934
BALL::PDB::RecordSCALE1::record_name
RecordName record_name
Definition PDBdefs.h:935
BALL::PDB::RecordSCALE2
Definition PDBdefs.h:941
BALL::PDB::RecordSCALE2::record_name
RecordName record_name
Definition PDBdefs.h:943
BALL::PDB::RecordSCALE2::record_type
RecordType record_type
Definition PDBdefs.h:942
BALL::PDB::RecordSCALE2::transformation_matrix
Real transformation_matrix[4]
Definition PDBdefs.h:944
BALL::PDB::RecordSCALE3
Definition PDBdefs.h:949
BALL::PDB::RecordSCALE3::record_type
RecordType record_type
Definition PDBdefs.h:950
BALL::PDB::RecordSCALE3::transformation_matrix
Real transformation_matrix[4]
Definition PDBdefs.h:952
BALL::PDB::RecordSCALE3::record_name
RecordName record_name
Definition PDBdefs.h:951
BALL::PDB::RecordSEQADV
Definition PDBdefs.h:957
BALL::PDB::RecordSEQADV::record_type
RecordType record_type
Definition PDBdefs.h:958
BALL::PDB::RecordSEQADV::db_id_code
LString9 db_id_code
Definition PDBdefs.h:963
BALL::PDB::RecordSEQADV::db_seq
Integer db_seq
Definition PDBdefs.h:965
BALL::PDB::RecordSEQADV::comment
LString21 comment
Definition PDBdefs.h:966
BALL::PDB::RecordSEQADV::record_name
RecordName record_name
Definition PDBdefs.h:959
BALL::PDB::RecordSEQADV::id_code
IDcode id_code
Definition PDBdefs.h:960
BALL::PDB::RecordSEQADV::db_res
LString3 db_res
Definition PDBdefs.h:964
BALL::PDB::RecordSEQADV::database
LString4 database
Definition PDBdefs.h:962
BALL::PDB::RecordSEQADV::residue
Residue residue
Definition PDBdefs.h:961
BALL::PDB::RecordSEQRES::number_of_residues_in_chain
Integer number_of_residues_in_chain
Definition PDBdefs.h:976
BALL::PDB::RecordSEQRES::record_type
RecordType record_type
Definition PDBdefs.h:972
BALL::PDB::RecordSEQRES::clear
void clear()
Definition PDBdefs.h:984
BALL::PDB::RecordSEQRES::residue_name
ResidueName residue_name[13]
Definition PDBdefs.h:977
BALL::PDB::RecordSEQRES::record_name
RecordName record_name
Definition PDBdefs.h:973
BALL::PDB::RecordSEQRES::RecordSEQRES
RecordSEQRES()
Definition PDBdefs.h:979
BALL::PDB::RecordSEQRES::serial_number
Integer serial_number
Definition PDBdefs.h:974
BALL::PDB::RecordSEQRES::chain_ID
Character chain_ID
Definition PDBdefs.h:975
BALL::PDB::RecordSHEET::initial_residue
Residue initial_residue
Definition PDBdefs.h:1015
BALL::PDB::RecordSHEET::record_type
RecordType record_type
Definition PDBdefs.h:1010
BALL::PDB::RecordSHEET::number_of_strands
Integer number_of_strands
Definition PDBdefs.h:1014
BALL::PDB::RecordSHEET::clear
void clear()
Definition PDBdefs.h:1024
BALL::PDB::RecordSHEET::atom_name_in_previous_strand
Atom atom_name_in_previous_strand
Definition PDBdefs.h:1020
BALL::PDB::RecordSHEET::residue_in_previous_strand
Residue residue_in_previous_strand
Definition PDBdefs.h:1021
BALL::PDB::RecordSHEET::strand_number
Integer strand_number
Definition PDBdefs.h:1012
BALL::PDB::RecordSHEET::RecordSHEET
RecordSHEET()
Definition PDBdefs.h:1023
BALL::PDB::RecordSHEET::terminal_residue
Residue terminal_residue
Definition PDBdefs.h:1016
BALL::PDB::RecordSHEET::sense_of_strand
Integer sense_of_strand
Definition PDBdefs.h:1017
BALL::PDB::RecordSHEET::record_name
RecordName record_name
Definition PDBdefs.h:1011
BALL::PDB::RecordSHEET::sheet_ID
LString3 sheet_ID
Definition PDBdefs.h:1013
BALL::PDB::RecordSHEET::atom_name_in_current_strand
Atom atom_name_in_current_strand
Definition PDBdefs.h:1018
BALL::PDB::RecordSHEET::residue_in_current_strand
Residue residue_in_current_strand
Definition PDBdefs.h:1019
BALL::PDB::RecordSIGATM
Definition PDBdefs.h:1043
BALL::PDB::RecordSIGATM::standard_temperature_deviation
Real standard_temperature_deviation
Definition PDBdefs.h:1052
BALL::PDB::RecordSIGATM::record_type
RecordType record_type
Definition PDBdefs.h:1044
BALL::PDB::RecordSIGATM::charge
LString2 charge
Definition PDBdefs.h:1055
BALL::PDB::RecordSIGATM::alternate_location_indicator
Character alternate_location_indicator
Definition PDBdefs.h:1048
BALL::PDB::RecordSIGATM::element_symbol
LString2 element_symbol
Definition PDBdefs.h:1054
BALL::PDB::RecordSIGATM::standard_vector_deviation
Real standard_vector_deviation[3]
Definition PDBdefs.h:1050
BALL::PDB::RecordSIGATM::atom_name
Atom atom_name
Definition PDBdefs.h:1047
BALL::PDB::RecordSIGATM::segment_ID
LString4 segment_ID
Definition PDBdefs.h:1053
BALL::PDB::RecordSIGATM::standard_occupancy_deviation
Real standard_occupancy_deviation
Definition PDBdefs.h:1051
BALL::PDB::RecordSIGATM::record_name
RecordName record_name
Definition PDBdefs.h:1045
BALL::PDB::RecordSIGATM::residue
Residue residue
Definition PDBdefs.h:1049
BALL::PDB::RecordSIGATM::serial_number
Integer serial_number
Definition PDBdefs.h:1046
BALL::PDB::RecordSIGUIJ
Definition PDBdefs.h:1060
BALL::PDB::RecordSIGUIJ::sig33
Integer sig33
Definition PDBdefs.h:1069
BALL::PDB::RecordSIGUIJ::segment_ID
LString4 segment_ID
Definition PDBdefs.h:1073
BALL::PDB::RecordSIGUIJ::record_name
RecordName record_name
Definition PDBdefs.h:1062
BALL::PDB::RecordSIGUIJ::residue
Residue residue
Definition PDBdefs.h:1066
BALL::PDB::RecordSIGUIJ::sig23
Integer sig23
Definition PDBdefs.h:1072
BALL::PDB::RecordSIGUIJ::sig13
Integer sig13
Definition PDBdefs.h:1071
BALL::PDB::RecordSIGUIJ::alternate_location_indicator
Character alternate_location_indicator
Definition PDBdefs.h:1065
BALL::PDB::RecordSIGUIJ::charge
LString2 charge
Definition PDBdefs.h:1075
BALL::PDB::RecordSIGUIJ::sig22
Integer sig22
Definition PDBdefs.h:1068
BALL::PDB::RecordSIGUIJ::atom_name
Atom atom_name
Definition PDBdefs.h:1064
BALL::PDB::RecordSIGUIJ::sig12
Integer sig12
Definition PDBdefs.h:1070
BALL::PDB::RecordSIGUIJ::sig11
Integer sig11
Definition PDBdefs.h:1067
BALL::PDB::RecordSIGUIJ::record_type
RecordType record_type
Definition PDBdefs.h:1061
BALL::PDB::RecordSIGUIJ::serial_number
Integer serial_number
Definition PDBdefs.h:1063
BALL::PDB::RecordSIGUIJ::element_symbol
LString2 element_symbol
Definition PDBdefs.h:1074
BALL::PDB::RecordSITE
Definition PDBdefs.h:1080
BALL::PDB::RecordSITE::record_type
RecordType record_type
Definition PDBdefs.h:1081
BALL::PDB::RecordSITE::number_of_residues
Integer number_of_residues
Definition PDBdefs.h:1085
BALL::PDB::RecordSITE::record_name
RecordName record_name
Definition PDBdefs.h:1082
BALL::PDB::RecordSITE::name
LString3 name
Definition PDBdefs.h:1084
BALL::PDB::RecordSITE::residue
Residue residue[4]
Definition PDBdefs.h:1086
BALL::PDB::RecordSITE::sequence_number
Integer sequence_number
Definition PDBdefs.h:1083
BALL::PDB::RecordSLTBRG::PartnerAtom
Definition PDBdefs.h:1096
BALL::PDB::RecordSLTBRG::PartnerAtom::atom_name
Atom atom_name
Definition PDBdefs.h:1097
BALL::PDB::RecordSLTBRG::PartnerAtom::alternate_location_indicator
Character alternate_location_indicator
Definition PDBdefs.h:1098
BALL::PDB::RecordSLTBRG::PartnerAtom::residue
Residue residue
Definition PDBdefs.h:1099
BALL::PDB::RecordSLTBRG
Definition PDBdefs.h:1091
BALL::PDB::RecordSLTBRG::second_atom
SymmetryOperator second_atom
Definition PDBdefs.h:1104
BALL::PDB::RecordSLTBRG::record_type
RecordType record_type
Definition PDBdefs.h:1092
BALL::PDB::RecordSLTBRG::record_name
RecordName record_name
Definition PDBdefs.h:1093
BALL::PDB::RecordSLTBRG::partner_atom
PartnerAtom partner_atom[2]
Definition PDBdefs.h:1102
BALL::PDB::RecordSLTBRG::first_atom
SymmetryOperator first_atom
Definition PDBdefs.h:1103
BALL::PDB::RecordSOURCE
Definition PDBdefs.h:1109
BALL::PDB::RecordSOURCE::record_type
RecordType record_type
Definition PDBdefs.h:1110
BALL::PDB::RecordSOURCE::sources
SpecificationList sources
Definition PDBdefs.h:1113
BALL::PDB::RecordSOURCE::continuation
Continuation continuation
Definition PDBdefs.h:1112
BALL::PDB::RecordSOURCE::record_name
RecordName record_name
Definition PDBdefs.h:1111
BALL::PDB::RecordSPRSDE
Definition PDBdefs.h:1118
BALL::PDB::RecordSPRSDE::old_codes
IDcode old_codes[8]
Definition PDBdefs.h:1124
BALL::PDB::RecordSPRSDE::record_name
RecordName record_name
Definition PDBdefs.h:1120
BALL::PDB::RecordSPRSDE::record_type
RecordType record_type
Definition PDBdefs.h:1119
BALL::PDB::RecordSPRSDE::continuation
Continuation continuation
Definition PDBdefs.h:1121
BALL::PDB::RecordSPRSDE::date
Date date
Definition PDBdefs.h:1122
BALL::PDB::RecordSPRSDE::id_code
IDcode id_code
Definition PDBdefs.h:1123
BALL::PDB::RecordSSBOND::symmetry_operator
SymmetryOperator symmetry_operator[2]
Definition PDBdefs.h:1134
BALL::PDB::RecordSSBOND::partner_residue
Residue partner_residue[2]
Definition PDBdefs.h:1133
BALL::PDB::RecordSSBOND::record_type
RecordType record_type
Definition PDBdefs.h:1130
BALL::PDB::RecordSSBOND::record_name
RecordName record_name
Definition PDBdefs.h:1131
BALL::PDB::RecordSSBOND::RecordSSBOND
RecordSSBOND()
Definition PDBdefs.h:1136
BALL::PDB::RecordSSBOND::serial_number
Integer serial_number
Definition PDBdefs.h:1132
BALL::PDB::RecordSSBOND::clear
void clear()
Definition PDBdefs.h:1137
BALL::PDB::RecordTER
Definition PDBdefs.h:1152
BALL::PDB::RecordTER::residue
Residue residue
Definition PDBdefs.h:1156
BALL::PDB::RecordTER::serial_number
Integer serial_number
Definition PDBdefs.h:1155
BALL::PDB::RecordTER::record_type
RecordType record_type
Definition PDBdefs.h:1153
BALL::PDB::RecordTER::record_name
RecordName record_name
Definition PDBdefs.h:1154
BALL::PDB::RecordTITLE
Definition PDBdefs.h:1162
BALL::PDB::RecordTITLE::record_type
RecordType record_type
Definition PDBdefs.h:1163
BALL::PDB::RecordTITLE::record_name
RecordName record_name
Definition PDBdefs.h:1164
BALL::PDB::RecordTITLE::continuation
Continuation continuation
Definition PDBdefs.h:1165
BALL::PDB::RecordTITLE::title
PDBString title
Definition PDBdefs.h:1166
BALL::PDB::RecordTURN::RecordTURN
RecordTURN()
Definition PDBdefs.h:1181
BALL::PDB::RecordTURN::record_type
RecordType record_type
Definition PDBdefs.h:1173
BALL::PDB::RecordTURN::record_name
RecordName record_name
Definition PDBdefs.h:1174
BALL::PDB::RecordTURN::sequence_number
Integer sequence_number
Definition PDBdefs.h:1175
BALL::PDB::RecordTURN::terminal_residue
Residue terminal_residue
Definition PDBdefs.h:1178
BALL::PDB::RecordTURN::clear
void clear()
Definition PDBdefs.h:1182
BALL::PDB::RecordTURN::turn_ID
LString3 turn_ID
Definition PDBdefs.h:1176
BALL::PDB::RecordTURN::initial_residue
Residue initial_residue
Definition PDBdefs.h:1177
BALL::PDB::RecordTURN::comment
PDBString comment
Definition PDBdefs.h:1179
BALL::PDB::RecordTVECT
Definition PDBdefs.h:1197
BALL::PDB::RecordTVECT::record_name
RecordName record_name
Definition PDBdefs.h:1199
BALL::PDB::RecordTVECT::comment
PDBString comment
Definition PDBdefs.h:1202
BALL::PDB::RecordTVECT::record_type
RecordType record_type
Definition PDBdefs.h:1198
BALL::PDB::RecordTVECT::serial_number
Integer serial_number
Definition PDBdefs.h:1200
BALL::PDB::RecordTVECT::translation_vector
Real translation_vector[3]
Definition PDBdefs.h:1201
BALL::PDB::RecordTypeFormat
Definition PDBdefs.h:333
BALL::PDB::RecordTypeFormat::format_string
const char * format_string
Definition PDBdefs.h:337
BALL::PDB::RecordTypeFormat::record_type
RecordType record_type
Definition PDBdefs.h:335
BALL::PDB::RecordUNKNOWN
Definition PDBdefs.h:369
BALL::PDB::RecordUNKNOWN::max_record_size
Real max_record_size[SIZE_OF_PDB_RECORD_LINE]
Definition PDBdefs.h:370
BALL::PDB::Residue
Definition PDBdefs.h:341
BALL::PDB::Residue::chain_ID
Character chain_ID
Definition PDBdefs.h:343
BALL::PDB::Residue::Residue
Residue()
Definition PDBdefs.h:347
BALL::PDB::Residue::clear
void clear()
Definition PDBdefs.h:348
BALL::PDB::Residue::insertion_code
AChar insertion_code
Definition PDBdefs.h:345
BALL::PDB::Residue::name
ResidueName name
Definition PDBdefs.h:342
BALL::PDB::Residue::sequence_number
Integer sequence_number
Definition PDBdefs.h:344
BALL::PDB::Residue::set
void set(const ::BALL::Residue &residue)
Definition PDBdefs.h:355
BALL::PDB::Structure::AtomEntry::residue
const BALL::Residue * residue
Definition PDBdefs.h:1250
BALL::PDB::Structure::AtomEntry::chain
const BALL::Chain * chain
Definition PDBdefs.h:1252
BALL::PDB::Structure::AtomEntry::AtomEntry
AtomEntry(const BALL::Atom &a)
Definition PDBdefs.h:1253
BALL::PDB::Structure::AtomEntry::sec_struct
const BALL::SecondaryStructure * sec_struct
Definition PDBdefs.h:1251
BALL::PDB::Structure::AtomEntry::atom
const BALL::Atom * atom
Definition PDBdefs.h:1249
BALL::PDB::Structure::ConectAtomList
Definition PDBdefs.h:1264
BALL::PDB::Structure::ConectAtomList::bonds
std::list< Position > bonds
Definition PDBdefs.h:1266
BALL::PDB::Structure::ConectAtomList::serial_number
Position serial_number
Definition PDBdefs.h:1265
BALL::PDB::Structure::ConectAtomList::hbonds
std::list< Position > hbonds
Definition PDBdefs.h:1267
BALL::PDB::Structure::ConectAtomList::saltbridges
std::list< Position > saltbridges
Definition PDBdefs.h:1268
BALL::PDB::Structure::NCSMatrix::isgiven
Integer isgiven
Definition PDBdefs.h:1298
BALL::PDB::Structure::NCSMatrix::matrix
Real matrix[12]
Definition PDBdefs.h:1297
BALL::PDB::Structure::NCSMatrix::NCSMatrix
NCSMatrix(const BALL::Matrix4x4 &m, bool is_given)
Definition PDBdefs.h:1299
BALL::PDB::Structure::UnitCellInfo::c
Real c
Definition PDBdefs.h:1275
BALL::PDB::Structure::UnitCellInfo::z_value
Integer z_value
Definition PDBdefs.h:1280
BALL::PDB::Structure::UnitCellInfo::alpha
Real alpha
Definition PDBdefs.h:1276
BALL::PDB::Structure::UnitCellInfo::b
Real b
Definition PDBdefs.h:1274
BALL::PDB::Structure::UnitCellInfo::space_group
LString space_group
Definition PDBdefs.h:1279
BALL::PDB::Structure::UnitCellInfo::beta
Real beta
Definition PDBdefs.h:1277
BALL::PDB::Structure::UnitCellInfo::gamma
Real gamma
Definition PDBdefs.h:1278
BALL::PDB::Structure::UnitCellInfo::a
Real a
Definition PDBdefs.h:1273
BALL::PDB::Structure::UnitCellInfo::UnitCellInfo
UnitCellInfo()
Definition PDBdefs.h:1282
BALL::PDB::Structure
Definition PDBdefs.h:1246
BALL::PDB::Structure::saltbridges
std::vector< const Bond * > saltbridges
Definition PDBdefs.h:1313
BALL::PDB::Structure::ssbonds
std::vector< const Bond * > ssbonds
Definition PDBdefs.h:1314
BALL::PDB::Structure::conect_atoms
HashSet< const ::BALL::Atom * > conect_atoms
Definition PDBdefs.h:1311
BALL::PDB::Structure::chain_residue_names
std::vector< std::pair< AChar, String > > chain_residue_names
Definition PDBdefs.h:1316
BALL::PDB::Structure::hydrogen_bonds
std::vector< const Bond * > hydrogen_bonds
Definition PDBdefs.h:1312
BALL::PDB::Structure::atoms
std::vector< AtomEntry > atoms
Definition PDBdefs.h:1309
BALL::PDB::Structure::ncs_matrices
std::vector< NCSMatrix > ncs_matrices
Definition PDBdefs.h:1308
BALL::PDB::Structure::clear
void clear()
Definition PDBdefs.h:1319
BALL::PDB::Structure::sec_structs
std::vector< const SecondaryStructure * > sec_structs
Definition PDBdefs.h:1317