/* ---------------------------------------------------------------------- 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(full,AtomVecFull) #else #ifndef LMP_ATOM_VEC_FULL_H #define LMP_ATOM_VEC_FULL_H #include "atom_vec.h" namespace LAMMPS_NS { class AtomVecFull : public AtomVec { public: AtomVecFull(class LAMMPS *, int, char **); void grow(int); void grow_reset(); void copy(int, int, int); int pack_comm(int, int *, double *, int, int *); int pack_comm_vel(int, int *, double *, int, int *); void unpack_comm(int, int, double *); void unpack_comm_vel(int, int, double *); int pack_reverse(int, int, double *); void unpack_reverse(int, int *, double *); int pack_border(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *); int pack_border_hybrid(int, int *, double *); void unpack_border(int, int, double *); void unpack_border_vel(int, int, double *); int unpack_border_hybrid(int, int, double *); int pack_exchange(int, double *); 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 *, int, char **); int data_atom_hybrid(int, char **); bigint memory_usage(); private: int *tag,*type,*mask,*image; double **x,**v,**f; double *q; int *molecule; int **nspecial,**special; int *num_bond; int **bond_type,**bond_atom; int *num_angle; int **angle_type; int **angle_atom1,**angle_atom2,**angle_atom3; int *num_dihedral; int **dihedral_type; int **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; int *num_improper; int **improper_type; int **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; }; } #endif #endif