Gromacs
2024.3
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#include <gromacs/domdec/localatomsetmanager.h>
Hands out handles to local atom set indices and triggers index recalculation for all sets upon domain decomposition if run in parallel.
Classes | |
class | Impl |
Private implementation class for LocalAtomSetManager. More... | |
Public Member Functions | |
LocalAtomSet | add (ArrayRef< const Index > globalAtomIndex) |
Add a new atom set to be managed and give back a handle. More... | |
void | setIndicesInDomainDecomposition (const gmx_ga2la_t &ga2la) |
Recalculate local and collective indices from ga2la. Uses global atom to local atom lookup structure to update atom indices. | |
template LocalAtomSet gmx::LocalAtomSetManager::add< void, void > | ( | ArrayRef< const Index > | globalAtomIndex | ) |
Add a new atom set to be managed and give back a handle.
[in] | globalAtomIndex | Indices of the atoms to be managed |