#include <glwin.h>

Collaboration diagram for cell_info:

Data Fields
box_info *	box

int	cextra [3]

int	pbc

int	frac

int	ltype

double	volume

double	density

gboolean	npt

gboolean	has_a_box

gboolean	crystal

space_group *	sp_group

Detailed Description

Definition at line 658 of file glwin.h.

Field Documentation

◆ box

box_info* box

Model box description
In the case of NPT calculation as many boxes as MD steps are described

Definition at line 660 of file glwin.h.

◆ cextra

int cextra[3]

Extra boxes (if any), on x, y and z

Definition at line 662 of file glwin.h.

◆ crystal

gboolean crystal

Is this a crystal ? (0 = no, 1 = yes)

Definition at line 673 of file glwin.h.

◆ density

double density

Density, average if NPT

Definition at line 670 of file glwin.h.

◆ frac

int frac

Are the initial coordinates fractional ?

Definition at line 664 of file glwin.h.

◆ has_a_box

gboolean has_a_box

Is there a model box ? (0 = no, 1 = yes)

Definition at line 672 of file glwin.h.

◆ ltype

int ltype

Lattice type, in
0 = isolated,
1 = a,b,c + angles,
2 = vectors

Definition at line 665 of file glwin.h.

◆ npt

gboolean npt

NPT trajectory (0 = no, 1 = yes)

Definition at line 671 of file glwin.h.

◆ pbc

int pbc

Apply PBC

Definition at line 663 of file glwin.h.

◆ sp_group

space_group* sp_group

Space group in the case of a crystal

Definition at line 674 of file glwin.h.

◆ volume

double volume

Volume, average if NPT

Definition at line 669 of file glwin.h.

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

opengl/glwin.h

Data Fields