clipper::MMDBAtom

clipper::MMDBAtom Class Reference

MMDB atom object. More...

#include <clipper_mmdb.h>

List of all members.

Public Member Functions

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

Detailed Description

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/

Member Function Documentation

String clipper::MMDBAtom::altconf ( ) const

get atom alternate conformation code

Returns:: The atom alternate conformation code.

int clipper::MMDBAtom::serial_num ( ) const

get atom serial number

Returns:: The atom serial number.

String clipper::MMDBAtom::charge ( ) const

get atom charge

Returns:: The atomic charge.

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

clipper_mmdb.h
clipper_mmdb.cpp

Generated on 4 Jan 2010 for Clipper_mmdb by doxygen 1.6.1