#include <global.h>

Collaboration diagram for coord_file:

Data Fields
int	natomes

int	steps

int	nspec

double *	z

int *	nsps

double **	coord

gboolean	cartesian

int *	lot

int	ndummy

gchar **	dummy

cell_info	lattice

int	mid

gchar *	info

gchar **	label

int	traj

int	num_sym_pos

gchar ***	sym_pos

int	setting

int *	wyckoff

double *	occupancy

int **	occupied

int *	multi

int	atom_unlabelled

int *	u_atom_list

int	object_to_insert

int *	object_list

Detailed Description

Definition at line 502 of file global.h.

Field Documentation

◆ atom_unlabelled

int atom_unlabelled

Number of atom(s) unlabelled

Definition at line 528 of file global.h.

◆ cartesian

gboolean cartesian

Cartesian (1) or Fractional coordinates (0)

Definition at line 510 of file global.h.

◆ coord

double** coord

Atomic coordinates

Definition at line 509 of file global.h.

◆ dummy

gchar** dummy

List of dummy atom(s), if any

Definition at line 513 of file global.h.

◆ info

gchar* info

Information message, if required

Definition at line 516 of file global.h.

◆ label

gchar** label

VAS or TRJ: list of chemical labels,
CIF: Label list of mis-labelled object(s)

Definition at line 517 of file global.h.

◆ lattice

cell_info lattice

Description of the periodicity

Definition at line 514 of file global.h.

◆ lot

int* lot

Chemical species by atom

Definition at line 511 of file global.h.

◆ mid

int mid

Message type (0 = error, 1 = warning), if any

Definition at line 515 of file global.h.

◆ multi

int* multi

Multiplicity

Definition at line 527 of file global.h.

◆ natomes

int natomes

Number of atom(s)

Definition at line 504 of file global.h.

◆ ndummy

int ndummy

Number of dummy atom(s), if any

Definition at line 512 of file global.h.

◆ nspec

int nspec

Number of chemical species

Definition at line 506 of file global.h.

◆ nsps

int* nsps

Number of atoms by species

Definition at line 508 of file global.h.

◆ num_sym_pos

int num_sym_pos

Number of symmetry positions, if any

Definition at line 521 of file global.h.

◆ object_list

int* object_list

List of object to insert by atom(s)

Definition at line 531 of file global.h.

◆ object_to_insert

int object_to_insert

Number of object(s) to label

Definition at line 530 of file global.h.

◆ occupancy

double* occupancy

Site(s) occupancy

Definition at line 525 of file global.h.

◆ occupied

int** occupied

Occupancy status

Definition at line 526 of file global.h.

◆ setting

int setting

Space group setting

Definition at line 523 of file global.h.

◆ steps

int steps

Number of MD step(s)

Definition at line 505 of file global.h.

◆ sym_pos

gchar*** sym_pos

The symmetry positions, if any

Definition at line 522 of file global.h.

◆ traj

int traj

Definition at line 519 of file global.h.

◆ u_atom_list

int* u_atom_list

List of unlabelled atom(s)

Definition at line 529 of file global.h.

◆ wyckoff

int* wyckoff

Wyckoff positions

Definition at line 524 of file global.h.

◆ z

double* z

List of atomic numbers

Definition at line 507 of file global.h.

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

global.h

Data Fields