updategroups.h File Reference

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

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Description

Declares the functions for generating update groups.

Author

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

Classes
class	gmx::UpdateGroups
	Owns the update grouping and related data. More...

Functions
std::variant< std::vector < RangePartitioning > , std::string >	gmx::makeUpdateGroupingsPerMoleculeType (const gmx_mtop_t &mtop)
	Returns a vector with update groups for each moleculetype in mtop or an error string when the criteria (see below) are not satisfied. More...
real	gmx::computeMaxUpdateGroupRadius (const gmx_mtop_t &mtop, ArrayRef< const RangePartitioning > updateGroupingPerMoleculeType, real temperature)
	Returns the maximum update group radius. More...
bool	gmx::systemHasConstraintsOrVsites (const gmx_mtop_t &mtop)
	Returns whether mtop contains any constraints and/or vsites. More...
UpdateGroups	gmx::makeUpdateGroups (const gmx::MDLogger &mdlog, std::vector< RangePartitioning > &&updateGroupingPerMoleculeType, real maxUpdateGroupRadius, bool doRerun, bool useDomainDecomposition, bool systemHasConstraintsOrVsites, real cutoffMargin)
	Builder for update groups. More...