ccp4srs  Version 1.0.0
Public Types | Public Member Functions | Static Public Member Functions | Protected Attributes | List of all members
ccp4srs::Bond Class Reference

#include <ccp4srs_bond.h>

Public Types

enum  {
  noOrder, Single, Aromatic, Double,
  Triple, Deloc, Covalent, Metal
}
 

Public Member Functions

 Bond ()
 
virtual ~Bond ()
 
int atom1 ()
 
int atom2 ()
 
int order ()
 
mmdb::realtype length ()
 
mmdb::realtype length_esd ()
 
int readFromCIF_ccp4 (mmdb::mmcif::PLoop mmCIFLoop, int bondNo, Container< Atom > &atoms)
 
int readFromCIF_rcsb (mmdb::mmcif::PLoop mmCIFLoop, int bondNo, Container< Atom > &atoms)
 
int readFromCIF (mmdb::mmcif::PStruct mmCIFStruct, Container< Atom > &atoms)
 
void writeToCIF (mmdb::mmcif::PLoop mmCIFLoop, mmdb::cpstr monID, Container< Atom > &atoms)
 
bool compare (Container< Atom > &atoms, PBond bond, Container< Atom > &bond_atoms)
 
bool copy (Container< Atom > &atoms, PBond bond, Container< Atom > &bond_atoms)
 
void write_mem (PMemIO memIO, int version)
 
bool read_mem (PMemIO memIO, int version, bool *Ok=NULL)
 
void copy (PBond bond, mmdb::ivector anmatch=NULL)
 

Static Public Member Functions

static void makeCIFTags (mmdb::mmcif::PLoop mmCIFLoop)
 

Protected Attributes

int atom_1
 
int atom_2
 ordinal numbers of bonded atoms [0,1,. More...
 
int bond_order
 bond order More...
 
mmdb::realtype bond_length
 
mmdb::realtype bond_length_esd
 

Member Enumeration Documentation

anonymous enum
Enumerator
noOrder 
Single 
Aromatic 
Double 
Triple 
Deloc 
Covalent 
Metal 

Constructor & Destructor Documentation

ccp4srs::Bond::Bond ( )
ccp4srs::Bond::~Bond ( )
virtual

Member Function Documentation

int ccp4srs::Bond::atom1 ( )
inline
int ccp4srs::Bond::atom2 ( )
inline
bool ccp4srs::Bond::compare ( Container< Atom > &  atoms,
PBond  bond,
Container< Atom > &  bond_atoms 
)
bool ccp4srs::Bond::copy ( Container< Atom > &  atoms,
PBond  bond,
Container< Atom > &  bond_atoms 
)
void ccp4srs::Bond::copy ( PBond  bond,
mmdb::ivector  anmatch = NULL 
)
mmdb::realtype ccp4srs::Bond::length ( )
inline
mmdb::realtype ccp4srs::Bond::length_esd ( )
inline
void ccp4srs::Bond::makeCIFTags ( mmdb::mmcif::PLoop  mmCIFLoop)
static
int ccp4srs::Bond::order ( )
inline
bool ccp4srs::Bond::read_mem ( PMemIO  memIO,
int  version,
bool *  Ok = NULL 
)
int ccp4srs::Bond::readFromCIF ( mmdb::mmcif::PStruct  mmCIFStruct,
Container< Atom > &  atoms 
)
int ccp4srs::Bond::readFromCIF_ccp4 ( mmdb::mmcif::PLoop  mmCIFLoop,
int  bondNo,
Container< Atom > &  atoms 
)
int ccp4srs::Bond::readFromCIF_rcsb ( mmdb::mmcif::PLoop  mmCIFLoop,
int  bondNo,
Container< Atom > &  atoms 
)
void ccp4srs::Bond::write_mem ( PMemIO  memIO,
int  version 
)
void ccp4srs::Bond::writeToCIF ( mmdb::mmcif::PLoop  mmCIFLoop,
mmdb::cpstr  monID,
Container< Atom > &  atoms 
)

Member Data Documentation

int ccp4srs::Bond::atom_1
protected
int ccp4srs::Bond::atom_2
protected

ordinal numbers of bonded atoms [0,1,.

]

mmdb::realtype ccp4srs::Bond::bond_length
protected

bond length in A; set to 0.0 if not provided

mmdb::realtype ccp4srs::Bond::bond_length_esd
protected

bond length esd in A; set to 0.0 if not provided

int ccp4srs::Bond::bond_order
protected

bond order


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