t_pbc Struct Reference

#include <gromacs/pbcutil/pbc.h>

Description

Structure containing info on periodic boundary conditions.

Examples:

template.cpp.

Public Attributes
PbcType	pbcType
	The PBC type.
int	ndim_ePBC
	Number of dimensions in which PBC is exerted.
int	pbcTypeDX
	Determines how to compute distance vectors. More...
int	dim
	Used for selecting which dimensions to use in PBC. More...
matrix	box
	The simulation box.
rvec	fbox_diag
	The lengths of the diagonal of the full box.
rvec	hbox_diag
	Halve of the above.
rvec	mhbox_diag
	Negative of the above.
real	max_cutoff2
	Maximum allowed cutoff squared for the box and PBC used.
int	ntric_vec
	Number of triclinic shift vectors. More...
ivec	tric_shift [12]
	The triclinic shift vectors in grid cells. Internal use only.
rvec	tric_vec [12]
	The triclinic shift vectors in length units.

Member Data Documentation

int t_pbc::dim

Used for selecting which dimensions to use in PBC.

In case of 1-D PBC this indicates which dimension is used, in case of 2-D PBC this indicates the opposite

int t_pbc::ntric_vec

Number of triclinic shift vectors.

Number of triclinic shift vectors depends on the skewedness of the box, that is mostly on the angles. For triclinic boxes we first take the closest image along each Cartesian dimension independently. When the resulting distance^2 is larger than max_cutoff2, up to ntric_vec triclinic shift vectors need to be tried. Because of the restrictions imposed on the unit-cell by GROMACS, ntric_vec <= MAX_NTRICVEC = 12.

int t_pbc::pbcTypeDX

Determines how to compute distance vectors.

Indicator of how to compute distance vectors, depending on PBC type (depends on pbcType and dimensions with(out) DD) and the box angles.

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

• src/gromacs/pbcutil/pbc.h