gmx::MDModulesAtomsRedistributedSignal Struct Reference

#include <gromacs/mdrunutility/mdmodulesnotifiers.h>

Collaboration diagram for gmx::MDModulesAtomsRedistributedSignal:

Description

Notification that atoms may have been redistributed.

This notification is emitted at the end of the DD (re)partitioning or without DD right after atoms have put into the box. The local atom sets are updated for the new atom order when this signal is emitted. The coordinates of atoms can be shifted by periodic vectors before the signal was emitted.

Public Member Functions
	MDModulesAtomsRedistributedSignal (const matrix box, gmx::ArrayRef< const RVec > x, std::optional< gmx::ArrayRef< const int >> globalAtomIndices)

Public Attributes
const Matrix3x3	box_
	The simulation unit cell.
gmx::ArrayRef< const RVec >	x_
	List of local atom coordinates after partitioning.
std::optional< gmx::ArrayRef < const int > >	globalAtomIndices_
	List of global atom indices for the home atoms. More...

Member Data Documentation

std::optional<gmx::ArrayRef<const int> > gmx::MDModulesAtomsRedistributedSignal::globalAtomIndices_

List of global atom indices for the home atoms.

Filler particles might be present in the home atom list, these have index -1 Note that this index list will only be present when domain decomposition is active.

Note that when using fixed sub-groups of the system, the LocalAtomSet mechanism is the preferred and more convenient way to manage atom indices of groups.

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The documentation for this struct was generated from the following file:

• src/gromacs/mdrunutility/mdmodulesnotifiers.h