39 #ifndef CCP4SRS_BOND_H
40 #define CCP4SRS_BOND_H
64 static void makeCIFTags ( mmdb::mmcif::PLoop mmCIFLoop );
71 void writeToCIF ( mmdb::mmcif::PLoop mmCIFLoop, mmdb::cpstr monID,
80 void write_mem ( PMemIO memIO,
int version );
81 bool read_mem ( PMemIO memIO,
int version,
84 void copy ( PBond bond, mmdb::ivector anmatch=NULL );
98 #endif // CCP4SRS_BOND_H
bool copy(Container< Atom > &atoms, PBond bond, Container< Atom > &bond_atoms)
Definition: ccp4srs_bond.cpp:251
int atom_2
ordinal numbers of bonded atoms [0,1,.
Definition: ccp4srs_bond.h:87
int readFromCIF_ccp4(mmdb::mmcif::PLoop mmCIFLoop, int bondNo, Container< Atom > &atoms)
Definition: ccp4srs_bond.cpp:130
Bond()
Definition: ccp4srs_bond.cpp:47
Definition: ccp4srs_bond.h:48
Definition: ccp4srs_bond.h:53
bool compare(Container< Atom > &atoms, PBond bond, Container< Atom > &bond_atoms)
Definition: ccp4srs_bond.cpp:232
mmdb::realtype bond_length_esd
Definition: ccp4srs_bond.h:91
int readFromCIF_rcsb(mmdb::mmcif::PLoop mmCIFLoop, int bondNo, Container< Atom > &atoms)
Definition: ccp4srs_bond.cpp:159
int bond_order
bond order
Definition: ccp4srs_bond.h:88
int readFromCIF(mmdb::mmcif::PStruct mmCIFStruct, Container< Atom > &atoms)
Definition: ccp4srs_bond.cpp:190
void write_mem(PMemIO memIO, int version)
Definition: ccp4srs_bond.cpp:313
int atom1()
Definition: ccp4srs_bond.h:58
Definition: ccp4srs_bond.h:53
int order()
Definition: ccp4srs_bond.h:60
Definition: ccp4srs_bond.h:53
Definition: ccp4srs_bond.h:53
mmdb::realtype bond_length
Definition: ccp4srs_bond.h:89
virtual ~Bond()
Definition: ccp4srs_bond.cpp:56
Definition: ccp4srs_bond.h:53
void writeToCIF(mmdb::mmcif::PLoop mmCIFLoop, mmdb::cpstr monID, Container< Atom > &atoms)
Definition: ccp4srs_bond.cpp:302
mmdb::realtype length()
Definition: ccp4srs_bond.h:61
Definition: ccp4srs_angle.cpp:42
Definition: ccp4srs_container.h:48
bool read_mem(PMemIO memIO, int version, bool *Ok=NULL)
Definition: ccp4srs_bond.cpp:323
Definition: ccp4srs_bond.h:53
int atom_1
Definition: ccp4srs_bond.h:87
Definition: ccp4srs_bond.h:53
mmdb::realtype length_esd()
Definition: ccp4srs_bond.h:62
static void makeCIFTags(mmdb::mmcif::PLoop mmCIFLoop)
Definition: ccp4srs_bond.cpp:293
Definition: ccp4srs_bond.h:53
int atom2()
Definition: ccp4srs_bond.h:59