/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS // clang-format off ComputeStyle(cluster/atom,ComputeClusterAtom); // clang-format on #else #ifndef LMP_COMPUTE_CLUSTER_ATOM_H #define LMP_COMPUTE_CLUSTER_ATOM_H #include "compute.h" namespace LAMMPS_NS { class ComputeClusterAtom : public Compute { public: ComputeClusterAtom(class LAMMPS *, int, char **); ~ComputeClusterAtom() override; void init() override; void init_list(int, class NeighList *) override; void compute_peratom() override; int pack_forward_comm(int, int *, double *, int, int *) override; void unpack_forward_comm(int, int, double *) override; double memory_usage() override; private: int nmax; int cutflag; // flag if mycutneigh > forcecutoff double cutsq; // cutoff_user squared double cutoff_user; // user-specified cutoff double mycutneigh; // user-specified cutoff + neighbor skin class NeighList *list; double *clusterID; }; } // namespace LAMMPS_NS #endif #endif