Gromacs
2024.3
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#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. | |
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.