MMDB atom object. More...
#include <clipper_mmdb.h>
Public Member Functions | |
| MMDBAtom () | |
| null constructor | |
| MMDBAtom (const mmdb::CAtom &a) | |
| constructor: from MMDB atom | |
| String | id () const |
| Atom id, e.g. CA, CB, CH3. | |
| String | element () const |
| Atom element, e.g. C, H, Zn2+. | |
| Coord_orth | coord_orth () const |
| Atom coordinate (orthogonal Angstroms). | |
| ftype | occupancy () const |
| Atom occupancy (0...1). | |
| ftype | u_iso () const |
| Atom isotropic U. | |
| U_aniso_orth | u_aniso_orth () const |
| Atom anisotropic U (orthogonal As). | |
| void | set_id (const String &n) |
| set id | |
| void | set_element (const String &n) |
| set element | |
| void | set_coord_orth (const Coord_orth &v) |
| set coordinate | |
| void | set_occupancy (const ftype &v) |
| set occupancy | |
| void | set_u_iso (const ftype &v) |
| set iso U | |
| void | set_u_aniso_orth (const U_aniso_orth &v) |
| set aniso U | |
| Sig_Coord_orth | sig_coord_orth () const |
| ftype | sig_occupancy () const |
| ftype | sig_u_iso () const |
| Sig_U_aniso_orth | sig_u_aniso_orth () const |
| void | set_sig_coord_orth (const Sig_Coord_orth &s) |
| void | set_sig_occupancy (const ftype &s) |
| void | set_sig_u_iso (const ftype &s) |
| void | set_sig_u_aniso_orth (const Sig_U_aniso_orth &s) |
| String | altconf () const |
| get atom alternate conformation code | |
| int | serial_num () const |
| get atom serial number | |
| String | charge () const |
| get atom charge | |
MMDB atom object.
This class is a trivial derivation of the corresponding MMDB, providing access in terms of Clipper types. Thus, when you such access, simply cast you MMDB object reference to this type to access the additional functions. For full documentation see: http://www.ebi.ac.uk/~keb/
| String clipper::MMDBAtom::altconf | ( | ) | const |
get atom alternate conformation code
| int clipper::MMDBAtom::serial_num | ( | ) | const |
get atom serial number
| String clipper::MMDBAtom::charge | ( | ) | const |
get atom charge
1.6.1