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t_pbc Struct Reference

#include <gromacs/pbcutil/pbc.h>


Structure containing info on periodic boundary conditions.


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.

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