/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov 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 ComputeStyle(coord/atom,ComputeCoordAtom) #else #ifndef LMP_COMPUTE_COORD_ATOM_H #define LMP_COMPUTE_COORD_ATOM_H #include "compute.h" namespace LAMMPS_NS { class ComputeCoordAtom : public Compute { public: ComputeCoordAtom(class LAMMPS *, int, char **); ~ComputeCoordAtom(); void init(); void init_list(int, class NeighList *); void compute_peratom(); double memory_usage(); private: int nmax; double cutsq; class NeighList *list; double *coordination; }; } #endif #endif