39 #ifndef CCP4SRS_CHICENTER_H
40 #define CCP4SRS_CHICENTER_H
53 enum {noSign,Positive,Negative,Both};
68 static void makeCIFTags ( mmdb::mmcif::PLoop mmCIFLoop );
69 int readFromCIF ( mmdb::mmcif::PLoop mmCIFLoop,
int chiNo,
71 void writeToCIF ( mmdb::mmcif::PLoop mmCIFLoop, mmdb::cpstr monID,
74 void write_mem ( PMemIO memIO,
int version );
75 bool read_mem ( PMemIO memIO,
int version,
bool * Ok = NULL );
77 void copy ( PChiCenter chicenter, mmdb::ivector anmatch=NULL );
90 #endif // CCP4SRS_CHICENTER_H
int atom_center
chiral center atom [0,1,...]
Definition: ccp4srs_chicenter.h:81
static void makeCIFTags(mmdb::mmcif::PLoop mmCIFLoop)
Definition: ccp4srs_chicenter.cpp:128
int atom2()
Definition: ccp4srs_chicenter.h:62
int atom_2
ordinal numbers of atoms that
Definition: ccp4srs_chicenter.h:82
ChiCenterID chicenter_id
chiral center id
Definition: ccp4srs_chicenter.h:80
int volume_sign
chirality
Definition: ccp4srs_chicenter.h:84
virtual ~ChiCenter()
Definition: ccp4srs_chicenter.cpp:55
int atom1()
Definition: ccp4srs_chicenter.h:61
void write_mem(PMemIO memIO, int version)
Definition: ccp4srs_chicenter.cpp:179
int atom_3
form the center [0,1,...]
Definition: ccp4srs_chicenter.h:83
ChiCenter()
Definition: ccp4srs_chicenter.cpp:46
int sign()
Definition: ccp4srs_chicenter.h:64
int atom_1
Definition: ccp4srs_chicenter.h:82
char get_chirality()
Definition: ccp4srs_chicenter.cpp:63
int atom3()
Definition: ccp4srs_chicenter.h:63
char ChiCenterID[20]
Definition: ccp4srs_chicenter.h:48
void writeToCIF(mmdb::mmcif::PLoop mmCIFLoop, mmdb::cpstr monID, Container< Atom > &atoms)
Definition: ccp4srs_chicenter.cpp:138
Definition: ccp4srs_chicenter.h:50
void copy(PChiCenter chicenter, mmdb::ivector anmatch=NULL)
Definition: ccp4srs_chicenter.cpp:163
Definition: ccp4srs_angle.cpp:42
int center()
Definition: ccp4srs_chicenter.h:60
Definition: ccp4srs_container.h:48
int readFromCIF(mmdb::mmcif::PLoop mmCIFLoop, int chiNo, Container< Atom > &atoms)
Definition: ccp4srs_chicenter.cpp:75
bool read_mem(PMemIO memIO, int version, bool *Ok=NULL)
Definition: ccp4srs_chicenter.cpp:189
mmdb::cpstr id()
Definition: ccp4srs_chicenter.h:59