/* -*- 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(centroid/stress/atom,ComputeCentroidStressAtom); // clang-format on #else #ifndef LMP_COMPUTE_CENTROID_STRESS_ATOM_H #define LMP_COMPUTE_CENTROID_STRESS_ATOM_H #include "compute.h" namespace LAMMPS_NS { class ComputeCentroidStressAtom : public Compute { public: ComputeCentroidStressAtom(class LAMMPS *, int, char **); ~ComputeCentroidStressAtom() override; void init() override; void compute_peratom() override; int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; double memory_usage() override; private: int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; int kspaceflag, fixflag, biasflag; Compute *temperature; char *id_temp; int nmax; double **stress; }; } // namespace LAMMPS_NS #endif #endif