Gromacs
2024.3
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#include <variant>
#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
Declares the functions for generating update groups.
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... | |