updategroups.h File Reference

#include <vector>
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"

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Description

Declares the functions for generating update groups.

Author

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

Functions
std::vector< RangePartitioning >	gmx::makeUpdateGroups (const gmx_mtop_t &mtop)
	Returns a vector with update groups for each moleculetype in mtop or an empty vector when the criteria (see below) are not satisfied. More...
real	gmx::computeMaxUpdateGroupRadius (const gmx_mtop_t &mtop, gmx::ArrayRef< const RangePartitioning > updateGroups, real temperature)
	Returns the maximum update group radius. More...