#include <pdbdispatch.h>

Data Fields
char *	path

size_t	natoms

int	nmodels

float *	x

float *	y

float *	z

int *	serial

char *	name

char *	res_name

char *	chain_id

int *	res_seq

float *	occupancy

float *	temp_factor

char *	element

char *	group

char *	id_code

char *	classification

char *	dep_date

char *	title

char *	compnd

char *	source

int	has_cryst1

char *	cell_a

char *	cell_b

char *	cell_c

char *	cell_alpha

char *	cell_beta

char *	cell_gamma

char *	space_group

char *	symmetry_z

Detailed Description

Per-file legacy PDB state.

V3.3.0 Sprint 2: the parsed in-memory representation of a legacy PDB file. Coordinate and per-atom data are stored in flat arrays sized nmodels * natoms. String attributes (title, compnd, source, etc.) are owned by this struct and freed on close.

Field Documentation

◆ cell_a

char* NC_PDB_FILE_INFO::cell_a

CRYST1 unit cell length a

◆ cell_alpha

char* NC_PDB_FILE_INFO::cell_alpha

CRYST1 unit cell angle alpha

◆ cell_b

char* NC_PDB_FILE_INFO::cell_b

CRYST1 unit cell length b

◆ cell_beta

char* NC_PDB_FILE_INFO::cell_beta

CRYST1 unit cell angle beta

◆ cell_c

char* NC_PDB_FILE_INFO::cell_c

CRYST1 unit cell length c

◆ cell_gamma

char* NC_PDB_FILE_INFO::cell_gamma

CRYST1 unit cell angle gamma

◆ chain_id

char* NC_PDB_FILE_INFO::chain_id

atom_site_auth_asym_id [atom][2]

◆ classification

char* NC_PDB_FILE_INFO::classification

HEADER classification

◆ compnd

char* NC_PDB_FILE_INFO::compnd

Concatenated COMPND records

◆ dep_date

char* NC_PDB_FILE_INFO::dep_date

HEADER depDate

◆ element

char* NC_PDB_FILE_INFO::element

atom_site_type_symbol [atom][3]

◆ group

char* NC_PDB_FILE_INFO::group

atom_site_group_PDB [atom][7]

◆ has_cryst1

int NC_PDB_FILE_INFO::has_cryst1

Non-zero if a CRYST1 record was parsed

◆ id_code

char* NC_PDB_FILE_INFO::id_code

HEADER idCode

◆ name

char* NC_PDB_FILE_INFO::name

atom_site_label_atom_id [atom][5]

◆ natoms

size_t NC_PDB_FILE_INFO::natoms

Number of ATOM/HETATM records per model

◆ nmodels

int NC_PDB_FILE_INFO::nmodels

Number of MODEL blocks, or 1 if none

◆ occupancy

float* NC_PDB_FILE_INFO::occupancy

atom_site_occupancy [atom]

◆ path

char* NC_PDB_FILE_INFO::path

Path to the open PDB file

◆ res_name

char* NC_PDB_FILE_INFO::res_name

atom_site_label_comp_id [atom][4]

◆ res_seq

int* NC_PDB_FILE_INFO::res_seq

atom_site_auth_seq_id [atom]

◆ serial

int* NC_PDB_FILE_INFO::serial

atom_site_id [atom]

◆ source

char* NC_PDB_FILE_INFO::source

Concatenated SOURCE records

◆ space_group

char* NC_PDB_FILE_INFO::space_group

CRYST1 space group

◆ symmetry_z

char* NC_PDB_FILE_INFO::symmetry_z

CRYST1 Z value

◆ temp_factor

float* NC_PDB_FILE_INFO::temp_factor

atom_site_B_iso_or_equiv [atom]

◆ title

char* NC_PDB_FILE_INFO::title

Concatenated TITLE records

◆ x

float* NC_PDB_FILE_INFO::x

atom_site_Cartn_x [model][atom]

◆ y

float* NC_PDB_FILE_INFO::y

atom_site_Cartn_y [model][atom]

◆ z

float* NC_PDB_FILE_INFO::z

atom_site_Cartn_z [model][atom]

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

include/pdbdispatch.h

Data Fields