Per-atom attributes and information. More...

#include <molfile_plugin.h>

Public Attributes
char	name [16]
	required atom name string More...

char	type [16]
	required atom type string More...

char	resname [8]
	required residue name string More...

int	resid
	required integer residue ID More...

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

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

char	altloc [2]
	optional PDB alternate location code More...

char	insertion [2]
	optional PDB insertion code More...

float	occupancy
	optional occupancy value More...

float	bfactor
	optional B-factor value More...

float	mass
	optional mass value More...

float	charge
	optional charge value More...

float	radius
	optional radius value More...

int	atomicnumber
	optional element atomic number More...

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