/* -*- 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_ATOM_VEC_H #define LMP_ATOM_VEC_H #include #include "pointers.h" namespace LAMMPS_NS { class AtomVec : protected Pointers { public: int molecular; // 0 = atomic, 1 = molecular system int bonds_allow,angles_allow; // 1 if bonds, angles are used int dihedrals_allow,impropers_allow; // 1 if dihedrals, impropers used int mass_type; // 1 if per-type masses int dipole_type; // 1 if per-type dipole moments int forceclearflag; // 1 if has forceclear() method int comm_x_only; // 1 if only exchange x in forward comm int comm_f_only; // 1 if only exchange f in reverse comm int size_forward; // # of values per atom in comm int size_reverse; // # in reverse comm int size_border; // # in border comm int size_velocity; // # of velocity based quantities int size_data_atom; // number of values in Atom line int size_data_vel; // number of values in Velocity line int size_data_bonus; // number of values in Bonus line int xcol_data; // column (1-N) where x is in Atom line class Molecule **onemols; // list of molecules for style template int nset; // # of molecules in list int kokkosable; // 1 if atom style is KOKKOS-enabled int nargcopy; // copy of command-line args for atom_style command char **argcopy; // used when AtomVec is realloced (restart,replicate) AtomVec(class LAMMPS *); virtual ~AtomVec(); void store_args(int, char **); virtual void process_args(int, char **); virtual void init(); virtual void grow(int) = 0; virtual void grow_reset() = 0; virtual void copy(int, int, int) = 0; virtual void clear_bonus() {} virtual void force_clear(int, size_t) {} virtual int pack_comm(int, int *, double *, int, int *) = 0; virtual int pack_comm_vel(int, int *, double *, int, int *) = 0; virtual int pack_comm_hybrid(int, int *, double *) {return 0;} virtual void unpack_comm(int, int, double *) = 0; virtual void unpack_comm_vel(int, int, double *) = 0; virtual int unpack_comm_hybrid(int, int, double *) {return 0;} virtual int pack_reverse(int, int, double *) = 0; virtual int pack_reverse_hybrid(int, int, double *) {return 0;} virtual void unpack_reverse(int, int *, double *) = 0; virtual int unpack_reverse_hybrid(int, int *, double *) {return 0;} virtual int pack_border(int, int *, double *, int, int *) = 0; virtual int pack_border_vel(int, int *, double *, int, int *) = 0; virtual int pack_border_hybrid(int, int *, double *) {return 0;} virtual void unpack_border(int, int, double *) = 0; virtual void unpack_border_vel(int, int, double *) = 0; virtual int unpack_border_hybrid(int, int, double *) {return 0;} virtual int pack_exchange(int, double *) = 0; virtual int unpack_exchange(double *) = 0; virtual int size_restart() = 0; virtual int pack_restart(int, double *) = 0; virtual int unpack_restart(double *) = 0; virtual void create_atom(int, double *) = 0; virtual void data_atom(double *, imageint, char **) = 0; virtual void data_atom_bonus(int, char **) {} virtual int data_atom_hybrid(int, char **) {return 0;} virtual void data_vel(int, char **); virtual int data_vel_hybrid(int, char **) {return 0;} virtual void pack_data(double **) = 0; virtual int pack_data_hybrid(int, double *) {return 0;} virtual void write_data(FILE *, int, double **) = 0; virtual int write_data_hybrid(FILE *, double *) {return 0;} virtual void pack_vel(double **); virtual int pack_vel_hybrid(int, double *) {return 0;} virtual void write_vel(FILE *, int, double **); virtual int write_vel_hybrid(FILE *, double *) {return 0;} int pack_bond(tagint **); void write_bond(FILE *, int, tagint **, int); int pack_angle(tagint **); void write_angle(FILE *, int, tagint **, int); void pack_dihedral(tagint **); void write_dihedral(FILE *, int, tagint **, int); void pack_improper(tagint **); void write_improper(FILE *, int, tagint **, int); virtual int property_atom(char *) {return -1;} virtual void pack_property_atom(int, double *, int, int) {} virtual bigint memory_usage() = 0; protected: int nmax; // local copy of atom->nmax int deform_vremap; // local copy of domain properties int deform_groupbit; double *h_rate; // union data struct for packing 32-bit and 64-bit ints into double bufs // this avoids aliasing issues by having 2 pointers (double,int) // to same buf memory // constructor for 32-bit int prevents compiler // from possibly calling the double constructor when passed an int // copy to a double *buf: // buf[m++] = ubuf(foo).d, where foo is a 32-bit or 64-bit int // copy from a double *buf: // foo = (int) ubuf(buf[m++]).i;, where (int) or (tagint) match foo // the cast prevents compiler warnings about possible truncation union ubuf { double d; int64_t i; ubuf(double arg) : d(arg) {} ubuf(int64_t arg) : i(arg) {} ubuf(int arg) : i(arg) {} }; void grow_nmax(); int grow_nmax_bonus(int); }; } #endif /* ERROR/WARNING messages: E: Invalid atom_style command Self-explanatory. E: USER-CUDA package requires a cuda enabled atom_style Self-explanatory. E: KOKKOS package requires a kokkos enabled atom_style Self-explanatory. */