/* -*- c++ -*- ---------------------------------------------------------- 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. ------------------------------------------------------------------------- */ #ifndef LMP_NSTENCIL_H #define LMP_NSTENCIL_H #include "pointers.h" namespace LAMMPS_NS { class NStencil : protected Pointers { public: int istyle; // 1-N index into binnames class NBin *nb; // ptr to NBin instance I depend on bigint last_stencil; // last timestep stencil was created int nstencil; // # of bins in stencil int *stencil; // list of bin offsets int **stencilxyz; // bin offsets in xyz dims int *nstencil_multi; // # bins in each type-based multi stencil int **stencil_multi; // list of bin offsets in each stencil double **distsq_multi; // sq distances to bins in each stencil int sx,sy,sz; // extent of stencil in each dim double cutoff_custom; // cutoff set by requestor NStencil(class LAMMPS *); virtual ~NStencil(); void post_constructor(class NeighRequest *); void copy_neighbor_info(); virtual void create_setup(); bigint memory_usage(); virtual void create() = 0; inline int get_maxstencil() {return maxstencil;} protected: // data from Neighbor class int neighstyle; double cutneighmax; double cutneighmaxsq; double *cuttypesq; // data from NBin class int mbinx,mbiny,mbinz; double binsizex,binsizey,binsizez; double bininvx,bininvy,bininvz; // data common to all NStencil variants int xyzflag; // 1 if stencilxyz is allocated int maxstencil; // max size of stencil int maxstencil_multi; // max sizes of stencils int dimension; // methods for all NStencil variants void copy_bin_info(); // copy info from NBin class double bin_distance(int, int, int); // distance between bin corners }; } #endif /* ERROR/WARNING messages: */