/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
const int globalAtom = globalAtomIndices[localAtom];
int moleculeIndex;
int atomIndexInMolecule;
- mtopGetMolblockIndex(&mtop_, globalAtom, &moleculeBlock, &moleculeIndex, &atomIndexInMolecule);
+ mtopGetMolblockIndex(mtop_, globalAtom, &moleculeBlock, &moleculeIndex, &atomIndexInMolecule);
const auto& indicesForBlock = indicesPerMoleculeblock_[moleculeBlock];
int globalUpdateGroupIndex = indicesForBlock.groupStart_
+ moleculeIndex * indicesForBlock.numGroupsPerMolecule_