#include <global.h>

Collaboration diagram for coord_file:

Data Fields
int	natomes
int	steps
int	nspec
double *	z
int *	nsps
double **	coord
gboolean	cartesian
gboolean	chemical
int *	lot
int	ndummy
gchar **	dummy
cell_info	lattice
int	mid
int	msg
gchar **	info
gchar **	label
int	traj
int	num_sym_pos
gchar ***	sym_pos
int	setting
int *	wyckoff
int	rounding
double *	occupancy
int *	multi
int	dis
int *	disorder
int	atom_unlabelled
int *	u_atom_list
int	object_to_insert
int *	object_list

Detailed Description

Definition at line 541 of file global.h.

Field Documentation

◆ atom_unlabelled

int atom_unlabelled

Number of atom(s) unlabelled

Definition at line 571 of file global.h.

◆ cartesian

gboolean cartesian

Cartesian (1) or Fractional coordinates (0)

Definition at line 549 of file global.h.

◆ chemical

gboolean chemical

CIF file describing chemical reaction

Definition at line 550 of file global.h.

◆ coord

double** coord

Atomic coordinates

Definition at line 548 of file global.h.

◆ dis

int dis

Number of disorder group

Definition at line 569 of file global.h.

◆ disorder

int* disorder

Site disorder group

Definition at line 570 of file global.h.

◆ dummy

gchar** dummy

List of dummy atom(s), if any

Definition at line 553 of file global.h.

◆ info

gchar** info

Information message(s), if required

Definition at line 557 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 558 of file global.h.

◆ lattice

cell_info lattice

Description of the periodicity

Definition at line 554 of file global.h.

◆ lot

int* lot

Chemical species by atom

Definition at line 551 of file global.h.

◆ mid

int mid

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

Definition at line 555 of file global.h.

◆ msg

int msg

Number of message(s)

Definition at line 556 of file global.h.

◆ multi

int* multi

Multiplicity

Definition at line 568 of file global.h.

◆ natomes

int natomes

Number of atom(s)

Definition at line 543 of file global.h.

◆ ndummy

int ndummy

Number of dummy atom(s), if any

Definition at line 552 of file global.h.

◆ nspec

int nspec

Number of chemical species

Definition at line 545 of file global.h.

◆ nsps

int* nsps

Number of atoms by species

Definition at line 547 of file global.h.

◆ num_sym_pos

int num_sym_pos

Number of symmetry positions, if any

Definition at line 562 of file global.h.

◆ object_list

int* object_list

List of object to insert by atom(s)

Definition at line 574 of file global.h.

◆ object_to_insert

int object_to_insert

Number of object(s) to label

Definition at line 573 of file global.h.

◆ occupancy

double* occupancy

Site(s) occupancy

Definition at line 567 of file global.h.

◆ rounding

int rounding

Occupancy rounding

Definition at line 566 of file global.h.

◆ setting

int setting

Space group setting

Definition at line 564 of file global.h.

◆ steps

int steps

Number of MD step(s)

Definition at line 544 of file global.h.

◆ sym_pos

gchar*** sym_pos

The symmetry positions, if any

Definition at line 563 of file global.h.

◆ traj

int traj

Definition at line 560 of file global.h.

◆ u_atom_list

int* u_atom_list

List of unlabelled atom(s)

Definition at line 572 of file global.h.

◆ wyckoff

int* wyckoff

Wyckoff positions

Definition at line 565 of file global.h.

◆ z

double* z

List of atomic numbers

Definition at line 546 of file global.h.

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

global.h

Data Fields