gmx::LocalAtomSet Class Reference

#include <gromacs/domdec/localatomset.h>

Description

A local atom set collects local, global and collective indices of the home atoms on a rank. The indices of the home atoms are automatically updated during domain decomposition, thus gmx::LocalAtomSet::localIndex enables iteration over local atoms properties like coordinates or forces. TODO: add a LocalAtomSet iterator.

To generate a LocalAtomSet call gmx::LocalAtomSetManger::add and keep the handle to the LocalAtomSet returned from this call.

Public Member Functions
ArrayRef< const int >	collectiveIndex () const
	Maps indices on rank [0..numAtomsLocal_) to global atom indicices. More...
ArrayRef< const int >	globalIndex () const
	Global indices of the atoms in this set. More...
ArrayRef< const int >	localIndex () const
	Local indices of the atoms. More...
std::size_t	numAtomsLocal () const
	The number of atoms from this group index on this rank. More...
std::size_t	numAtomsGlobal () const
	The number of all atoms from this group index on all ranks together. More...

Friends
class	LocalAtomSetManager

Member Function Documentation

ArrayRef< const int > gmx::LocalAtomSet::collectiveIndex

(

)

const

Maps indices on rank [0..numAtomsLocal_) to global atom indicices.

Returns

the collective index.

ArrayRef< const int > gmx::LocalAtomSet::globalIndex

(

)

const

Global indices of the atoms in this set.

Note

For best performance, store and use a local copy of the arrayref.

Returns

the global index.

ArrayRef< const int > gmx::LocalAtomSet::localIndex

(

)

const

Local indices of the atoms.

For example, the i-th local atom coordinate of this set is x[atomSet.localIndex()[i]].

When using in a loop other than a range-based for loop, performance may improve if the ArrayRef is stored in a local variable before the loop is entered. Updated within domain-decomposition.

Note

For best performance, store and use a local copy of the ArrayRef.

Returns

the local index.

std::size_t gmx::LocalAtomSet::numAtomsGlobal

(

)

const

The number of all atoms from this group index on all ranks together.

Note

For best performance, store and use a local copy.

std::size_t gmx::LocalAtomSet::numAtomsLocal

(

)

const

The number of atoms from this group index on this rank.

Note

For best performance, store and use a local copy of the ArrayRef.

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The documentation for this class was generated from the following files:

• src/gromacs/domdec/localatomset.h
• src/gromacs/domdec/localatomset.cpp