/* -*- 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 "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class AtomVec : protected Pointers { public: enum {PER_ATOM=0,PER_TYPE=1}; int molecular; // 0 = atomic, 1 = molecular system, 2 = molecular template 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 xcol_data; // column (1-N) where x is in Atom line int maxexchange; // max size of exchanged atom // only needs to be set if size > BUFEXTRA int bonus_flag; // 1 if stores bonus data int size_forward_bonus; // # in forward bonus comm int size_border_bonus; // # in border bonus comm int size_restart_bonus_one; // # in restart bonus comm int size_data_bonus; // number of values in Bonus 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) // additional list of peratom fields operated on by different methods // set or created by child styles char *fields_grow,*fields_copy; char *fields_comm,*fields_comm_vel,*fields_reverse; char *fields_border,*fields_border_vel; char *fields_exchange,*fields_restart; char *fields_create,*fields_data_atom,*fields_data_vel; // methods AtomVec(class LAMMPS *); virtual ~AtomVec(); void store_args(int, char **); virtual void process_args(int, char **); virtual void init(); virtual void force_clear(int, size_t) {} virtual bigint roundup(bigint); virtual void grow(int); virtual void grow_pointers() {} virtual void copy(int, int, int); virtual void copy_bonus(int, int, int) {} virtual void clear_bonus() {} 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 *); virtual int pack_comm_bonus(int, int *, double *) {return 0;} virtual void unpack_comm_bonus(int, int, double *) {} virtual int pack_reverse(int, int, double *); virtual 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 *); virtual void unpack_border(int, int, double *); virtual void unpack_border_vel(int, int, double *); virtual int pack_border_bonus(int, int *, double *) {return 0;} virtual int unpack_border_bonus(int, int, double *) {return 0;} virtual int pack_exchange(int, double *); virtual int unpack_exchange(double *); virtual int pack_exchange_bonus(int, double *) {return 0;} virtual int unpack_exchange_bonus(int, double *) {return 0;} virtual int size_restart(); virtual int pack_restart(int, double *); virtual int unpack_restart(double *); virtual void pack_restart_pre(int) {} virtual void pack_restart_post(int) {} virtual void unpack_restart_init(int) {} virtual int size_restart_bonus() {return 0;} virtual int pack_restart_bonus(int, double *) {return 0;} virtual int unpack_restart_bonus(int, double *) {return 0;} virtual void create_atom(int, double *); virtual void create_atom_post(int) {} virtual void data_atom(double *, imageint, char **); virtual void data_atom_post(int) {} virtual void data_atom_bonus(int, char **) {} virtual void data_body(int, int, int, int *, double *) {} virtual void pack_data(double **); virtual void write_data(FILE *, int, double **); virtual void pack_data_pre(int) {} virtual void pack_data_post(int) {} virtual void data_vel(int, char **); virtual void pack_vel(double **); virtual void write_vel(FILE *, int, double **); virtual int pack_bond(tagint **); virtual void write_bond(FILE *, int, tagint **, int); virtual int pack_angle(tagint **); virtual void write_angle(FILE *, int, tagint **, int); virtual int pack_dihedral(tagint **); virtual void write_dihedral(FILE *, int, tagint **, int); virtual int pack_improper(tagint **); virtual void write_improper(FILE *, int, tagint **, int); virtual int pack_data_bonus(double *, int) {return 0;} virtual void write_data_bonus(FILE *, int, double *, int) {} virtual int property_atom(char *) {return -1;} virtual void pack_property_atom(int, double *, int, int) {} virtual double memory_usage(); virtual double memory_usage_bonus() {return 0;} // old hybrid functions, needed by Kokkos package virtual int pack_comm_hybrid(int, int *, double *) {return 0;} virtual int unpack_comm_hybrid(int, int, double *) {return 0;} virtual int pack_reverse_hybrid(int, int, double *) {return 0;} virtual int unpack_reverse_hybrid(int, int *, double *) {return 0;} virtual int pack_border_hybrid(int, int *, double *) {return 0;} virtual int unpack_border_hybrid(int, int, double *) {return 0;} virtual int data_atom_hybrid(int, char **) {return 0;} virtual int data_vel_hybrid(int, char **) {return 0;} virtual int pack_data_hybrid(int, double *) {return 0;} virtual int write_data_hybrid(FILE *, double *) {return 0;} virtual int pack_vel_hybrid(int, double *) {return 0;} virtual int write_vel_hybrid(FILE *, double *) {return 0;} protected: int nmax; // local copy of atom->nmax int deform_vremap; // local copy of domain properties int deform_groupbit; double *h_rate; tagint *tag; // peratom fields common to all styles int *type,*mask; imageint *image; double **x,**v,**f; // standard list of peratom fields always operated on by different methods // common to all styles, so not listed in field strings const char *default_grow,*default_copy; const char *default_comm,*default_comm_vel,*default_reverse; const char *default_border,*default_border_vel; const char *default_exchange,*default_restart; const char *default_create,*default_data_atom,*default_data_vel; struct Method { std::vector pdata; std::vector datatype; std::vector cols; std::vector maxcols; std::vector collength; std::vector plength; std::vector index; void resize(int nfield); }; Method mgrow,mcopy; Method mcomm,mcomm_vel,mreverse,mborder,mborder_vel,mexchange,mrestart; Method mcreate,mdata_atom,mdata_vel; int ngrow,ncopy; int ncomm,ncomm_vel,nreverse,nborder,nborder_vel,nexchange,nrestart; int ncreate,ndata_atom,ndata_vel; // thread info for fields that are duplicated over threads // used by fields in grow() and memory_usage() bool *threads; // local methods void grow_nmax(); int grow_nmax_bonus(int); void setup_fields(); int process_fields(char *, const char *, Method *); void init_method(int, Method *); }; } #endif /* ERROR/WARNING messages: E: Invalid atom_style command Self-explanatory. E: KOKKOS package requires a kokkos enabled atom_style Self-explanatory. 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. */