Gromacs
2021beta2UNCHECKED

#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 1D PBC this indicates which dimension is used, in case of 2D 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 unitcell 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.