box.h File Reference

#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/gmxmpi.h"

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Description

This file declares functions used by the domdec module for (bounding) box and pbc information generation.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...

Functions
void	set_ddbox (const gmx_domdec_t &dd, bool mainRankHasTheSystemState, 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 (DDRole ddRole, MPI_Comm communicator, const gmx::IVec *numDomains, 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.
gmx_ddbox_t	get_ddbox (const gmx::IVec &numDomains, const t_inputrec &ir, const matrix box, gmx::ArrayRef< const gmx::RVec > x)
	Computes and returns a domain decomposition box.