Gromacs
2020.4
|
This file declares functions used by the domdec module for (bounding) box and pbc information generation.
Functions | |
void | set_ddbox (const gmx_domdec_t &dd, bool masterRankHasTheSystemState, const matrix box, bool calculateUnboundedSize, gmx::ArrayRef< const gmx::RVec > x, gmx_ddbox_t *ddbox) |
Set the box and PBC data in ddbox . | |
void | set_ddbox_cr (const t_commrec &cr, const ivec *dd_nc, const t_inputrec &ir, const matrix box, gmx::ArrayRef< const gmx::RVec > x, gmx_ddbox_t *ddbox) |
Set the box and PBC data in ddbox . | |