#include <mmcifdispatch.h>

Data Fields
char *	path

size_t	natoms

int	nmodels

double *	x

double *	y

double *	z

int *	id

char *	label_atom_id

char *	label_comp_id

char *	auth_asym_id

int *	auth_seq_id

double *	occupancy

double *	b_iso_or_equiv

char *	type_symbol

char *	group_pdb

char *	entry_id

char *	struct_title

char *	dep_date

int	has_cell

char *	cell_length_a

char *	cell_length_b

char *	cell_length_c

char *	cell_angle_alpha

char *	cell_angle_beta

char *	cell_angle_gamma

int	has_symmetry

char *	space_group_name

char *	int_tables_number

Detailed Description

Per-file PDBx/mmCIF state.

V3.4.0 Sprint 2: the parsed in-memory representation of an mmCIF file. Coordinate and per-atom data (from the _atom_site loop) are stored in flat arrays sized nmodels * natoms. String attributes (from single-row categories like _entry, _struct, _cell, _symmetry, _pdbx_database_status) are owned by this struct and freed on close.

Field Documentation

◆ auth_asym_id

char* NC_MMCIF_FILE_INFO::auth_asym_id

atom_site_auth_asym_id [atom][MMCIF_ASYM_ID_LEN+1]

◆ auth_seq_id

int* NC_MMCIF_FILE_INFO::auth_seq_id

atom_site_auth_seq_id [atom]

◆ b_iso_or_equiv

double* NC_MMCIF_FILE_INFO::b_iso_or_equiv

atom_site_B_iso_or_equiv [atom]

◆ cell_angle_alpha

char* NC_MMCIF_FILE_INFO::cell_angle_alpha

_cell.angle_alpha

◆ cell_angle_beta

char* NC_MMCIF_FILE_INFO::cell_angle_beta

_cell.angle_beta

◆ cell_angle_gamma

char* NC_MMCIF_FILE_INFO::cell_angle_gamma

_cell.angle_gamma

◆ cell_length_a

char* NC_MMCIF_FILE_INFO::cell_length_a

_cell.length_a

◆ cell_length_b

char* NC_MMCIF_FILE_INFO::cell_length_b

_cell.length_b

◆ cell_length_c

char* NC_MMCIF_FILE_INFO::cell_length_c

_cell.length_c

◆ dep_date

char* NC_MMCIF_FILE_INFO::dep_date

_pdbx_database_status.recvd_initial_deposition_date

◆ entry_id

char* NC_MMCIF_FILE_INFO::entry_id

_entry.id

◆ group_pdb

char* NC_MMCIF_FILE_INFO::group_pdb

atom_site_group_PDB [atom][MMCIF_GROUP_LEN+1]

◆ has_cell

int NC_MMCIF_FILE_INFO::has_cell

Non-zero if a _cell category was parsed

◆ has_symmetry

int NC_MMCIF_FILE_INFO::has_symmetry

Non-zero if a _symmetry category was parsed

◆ id

int* NC_MMCIF_FILE_INFO::id

atom_site_id [atom]

◆ int_tables_number

char* NC_MMCIF_FILE_INFO::int_tables_number

_symmetry.Int_Tables_number

◆ label_atom_id

char* NC_MMCIF_FILE_INFO::label_atom_id

atom_site_label_atom_id [atom][MMCIF_ATOM_ID_LEN+1]

◆ label_comp_id

char* NC_MMCIF_FILE_INFO::label_comp_id

atom_site_label_comp_id [atom][MMCIF_COMP_ID_LEN+1]

◆ natoms

size_t NC_MMCIF_FILE_INFO::natoms

Number of _atom_site rows per model

◆ nmodels

int NC_MMCIF_FILE_INFO::nmodels

Number of distinct pdbx_PDB_model_num values, or 1

◆ occupancy

double* NC_MMCIF_FILE_INFO::occupancy

atom_site_occupancy [atom]

◆ path

char* NC_MMCIF_FILE_INFO::path

Path to the open mmCIF file

◆ space_group_name

char* NC_MMCIF_FILE_INFO::space_group_name

_symmetry.space_group_name_H-M

◆ struct_title

char* NC_MMCIF_FILE_INFO::struct_title

_struct.title

◆ type_symbol

char* NC_MMCIF_FILE_INFO::type_symbol

atom_site_type_symbol [atom][MMCIF_TYPE_SYMBOL_LEN+1]

◆ x

double* NC_MMCIF_FILE_INFO::x

atom_site_Cartn_x [model][atom]

◆ y

double* NC_MMCIF_FILE_INFO::y

atom_site_Cartn_y [model][atom]

◆ z

double* NC_MMCIF_FILE_INFO::z

atom_site_Cartn_z [model][atom]

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

include/mmcifdispatch.h

Data Fields