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Classes | Functions
updategroups.h File Reference
#include <variant>
#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
+ Include dependency graph for updategroups.h:

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 useDomainDecomposition, bool systemHasConstraintsOrVsites, real cutoffMargin)
 Builder for update groups. More...