/* ---------------------------------------------------------------------- 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 ATOM_CLASS AtomStyle(charge,AtomVecCharge) #else #ifndef LMP_ATOM_VEC_CHARGE_H #define LMP_ATOM_VEC_CHARGE_H #include "atom_vec.h" namespace LAMMPS_NS { class AtomVecCharge : public AtomVec { public: AtomVecCharge(class LAMMPS *); virtual ~AtomVecCharge() {} void grow(int); void grow_reset(); void copy(int, int, int); virtual int pack_comm(int, int *, double *, int, int *); virtual int pack_comm_vel(int, int *, double *, int, int *); virtual void unpack_comm(int, int, double *); virtual void unpack_comm_vel(int, int, double *); int pack_reverse(int, int, double *); void unpack_reverse(int, int *, double *); virtual int pack_border(int, int *, double *, int, int *); virtual int pack_border_vel(int, int *, double *, int, int *); int pack_border_hybrid(int, int *, double *); virtual void unpack_border(int, int, double *); virtual void unpack_border_vel(int, int, double *); int unpack_border_hybrid(int, int, double *); virtual int pack_exchange(int, double *); virtual int unpack_exchange(double *); int size_restart(); int pack_restart(int, double *); int unpack_restart(double *); void create_atom(int, double *); void data_atom(double *, imageint, char **); int data_atom_hybrid(int, char **); void pack_data(double **); int pack_data_hybrid(int, double *); void write_data(FILE *, int, double **); int write_data_hybrid(FILE *, double *); bigint memory_usage(); protected: tagint *tag; int *type,*mask; imageint *image; double **x,**v,**f; double *q; }; } #endif #endif /* ERROR/WARNING messages: E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. U: Invalid atom ID in Atoms section of data file Atom IDs must be positive integers. */