39 #ifndef CCP4SRS_TORSION_H
40 #define CCP4SRS_TORSION_H
65 static void makeCIFTags ( mmdb::mmcif::PLoop mmCIFLoop );
66 int readFromCIF ( mmdb::mmcif::PLoop mmCIFLoop,
int angleNo,
68 void writeToCIF ( mmdb::mmcif::PLoop mmCIFLoop, mmdb::cpstr monID,
71 void write_mem ( PMemIO memIO,
int version );
72 bool read_mem ( PMemIO memIO,
int version,
bool * Ok = NULL );
74 void copy ( PTorsion trs, mmdb::ivector anmatch=NULL );
89 #endif // CCP4SRS_TORSION_H
mmdb::realtype torsion
torsion angle in degrees
Definition: ccp4srs_torsion.h:81
int atom1()
Definition: ccp4srs_torsion.h:57
int readFromCIF(mmdb::mmcif::PLoop mmCIFLoop, int angleNo, Container< Atom > &atoms)
Definition: ccp4srs_torsion.cpp:73
int atom4()
Definition: ccp4srs_torsion.h:60
void write_mem(PMemIO memIO, int version)
Definition: ccp4srs_torsion.cpp:152
int atom_1
Definition: ccp4srs_torsion.h:78
Definition: ccp4srs_torsion.h:50
int torsion_period
that form the angle [0,1,...]
Definition: ccp4srs_torsion.h:80
void writeToCIF(mmdb::mmcif::PLoop mmCIFLoop, mmdb::cpstr monID, Container< Atom > &atoms)
Definition: ccp4srs_torsion.cpp:116
int atom2()
Definition: ccp4srs_torsion.h:58
static void makeCIFTags(mmdb::mmcif::PLoop mmCIFLoop)
Definition: ccp4srs_torsion.cpp:61
bool read_mem(PMemIO memIO, int version, bool *Ok=NULL)
Definition: ccp4srs_torsion.cpp:164
virtual ~Torsion()
Definition: ccp4srs_torsion.cpp:57
void copy(PTorsion trs, mmdb::ivector anmatch=NULL)
Definition: ccp4srs_torsion.cpp:133
char TorsionID[20]
Definition: ccp4srs_torsion.h:48
int atom_4
Definition: ccp4srs_torsion.h:79
int atom_3
Definition: ccp4srs_torsion.h:79
Definition: ccp4srs_angle.cpp:42
Definition: ccp4srs_container.h:48
TorsionID torsion_id
torsion angle id
Definition: ccp4srs_torsion.h:77
mmdb::cpstr id()
Definition: ccp4srs_torsion.h:56
Torsion()
Definition: ccp4srs_torsion.cpp:46
int atom_2
ordinal numbers of atoms
Definition: ccp4srs_torsion.h:78
mmdb::realtype torsion_esd
Definition: ccp4srs_torsion.h:82
int period()
Definition: ccp4srs_torsion.h:61
int atom3()
Definition: ccp4srs_torsion.h:59
mmdb::realtype value()
Definition: ccp4srs_torsion.h:62
mmdb::realtype esd()
Definition: ccp4srs_torsion.h:63