Gromacs
2024.3
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#include <gromacs/domdec/domdec_struct.h>
Provides information about properties of the unit cell.
Public Member Functions | |
UnitCellInfo (const t_inputrec &ir) | |
Constructor. | |
Public Attributes | |
int | npbcdim |
We have PBC from dim 0 (X) up to npbcdim. | |
int | numBoundedDimensions |
The system is bounded from 0 (X) to numBoundedDimensions. | |
bool | ddBoxIsDynamic |
Tells whether the box bounding the atoms is dynamic. | |
bool | haveScrewPBC |
Screw PBC? | |