Per-atom attributes and information. More...

#include <molfile_plugin.h>

Public Attributes
char	altloc [2]
	optional PDB alternate location code

int	atomicnumber
	optional element atomic number

float	bfactor
	optional B-factor value

char	chain [2]
	required chain name, or ""

float	charge
	optional charge value

char	insertion [2]
	optional PDB insertion code

float	mass
	optional mass value

char	name [16]
	required atom name string

float	occupancy
	optional occupancy value

float	radius
	optional radius value

int	resid
	required integer residue ID

char	resname [8]
	required residue name string

char	segid [8]
	required segment name string, or ""

char	type [16]
	required atom type string

Detailed Description

Per-atom attributes and information.

Member Data Documentation

◆ altloc

char PLMD::molfile::molfile_atom_t::altloc[2]

optional PDB alternate location code

◆ atomicnumber

int PLMD::molfile::molfile_atom_t::atomicnumber

optional element atomic number

◆ bfactor

float PLMD::molfile::molfile_atom_t::bfactor

optional B-factor value

◆ chain

char PLMD::molfile::molfile_atom_t::chain[2]

required chain name, or ""

◆ charge

float PLMD::molfile::molfile_atom_t::charge

optional charge value

◆ insertion

char PLMD::molfile::molfile_atom_t::insertion[2]

optional PDB insertion code

◆ mass

float PLMD::molfile::molfile_atom_t::mass

optional mass value

◆ name

char PLMD::molfile::molfile_atom_t::name[16]

required atom name string

◆ occupancy

float PLMD::molfile::molfile_atom_t::occupancy

optional occupancy value

◆ radius

float PLMD::molfile::molfile_atom_t::radius

optional radius value

◆ resid

int PLMD::molfile::molfile_atom_t::resid

required integer residue ID

◆ resname

char PLMD::molfile::molfile_atom_t::resname[8]

required residue name string

◆ segid

char PLMD::molfile::molfile_atom_t::segid[8]

required segment name string, or ""

◆ type

char PLMD::molfile::molfile_atom_t::type[16]

required atom type string

The documentation for this struct was generated from the following file:

molfile/molfile_plugin.h

Public Attributes