/* -*- 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(property/local,ComputePropertyLocal); // clang-format on #else #ifndef LMP_COMPUTE_PROPERTY_LOCAL_H #define LMP_COMPUTE_PROPERTY_LOCAL_H #include "compute.h" namespace LAMMPS_NS { class ComputePropertyLocal : public Compute { public: ComputePropertyLocal(class LAMMPS *, int, char **); ~ComputePropertyLocal() override; void init() override; void init_list(int, class NeighList *) override; void compute_local() override; double memory_usage() override; private: int nvalues, kindflag, cutstyle; int nmax; double *vlocal; double **alocal; double *buf; class NeighList *list; int ncount; int **indices; int count_pairs(int, int); int count_bonds(int); int count_angles(int); int count_dihedrals(int); int count_impropers(int); void reallocate(int); typedef void (ComputePropertyLocal::*FnPtrPack)(int); FnPtrPack *pack_choice; // ptrs to pack functions void pack_patom1(int); void pack_patom2(int); void pack_ptype1(int); void pack_ptype2(int); void pack_batom1(int); void pack_batom2(int); void pack_btype(int); void pack_aatom1(int); void pack_aatom2(int); void pack_aatom3(int); void pack_atype(int); void pack_datom1(int); void pack_datom2(int); void pack_datom3(int); void pack_datom4(int); void pack_dtype(int); void pack_iatom1(int); void pack_iatom2(int); void pack_iatom3(int); void pack_iatom4(int); void pack_itype(int); }; } // namespace LAMMPS_NS #endif #endif