/* -*- 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. ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS AtomStyle(line,AtomVecLine) #else #ifndef LMP_ATOM_VEC_LINE_H #define LMP_ATOM_VEC_LINE_H #include "atom_vec.h" namespace LAMMPS_NS { class AtomVecLine : public AtomVec { public: struct Bonus { double length,theta; int ilocal; }; struct Bonus *bonus; AtomVecLine(class LAMMPS *); ~AtomVecLine(); void init(); 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 *); int pack_comm_hybrid(int, int *, double *); void unpack_comm(int, int, double *); void unpack_comm_vel(int, int, double *); int unpack_comm_hybrid(int, int, double *); int pack_reverse(int, int, double *); int pack_reverse_hybrid(int, int, double *); void unpack_reverse(int, int *, double *); int unpack_reverse_hybrid(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 *, imageint, char **); int data_atom_hybrid(int, char **); void data_vel(int, char **); int data_vel_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 *); void pack_vel(double **); int pack_vel_hybrid(int, double *); void write_vel(FILE *, int, double **); int write_vel_hybrid(FILE *, double *); bigint memory_usage(); // manipulate Bonus data structure for extra atom info void clear_bonus(); void data_atom_bonus(int, char **); // unique to AtomVecLine void set_length(int, double); int nlocal_bonus; private: tagint *tag; int *type,*mask; imageint *image; double **x,**v,**f; tagint *molecule; double *rmass,*radius; double **omega,**torque; int *line; int nghost_bonus,nmax_bonus; void grow_bonus(); void copy_bonus(int, int); // void consistency_check(int, char *); }; } #endif #endif /* ERROR/WARNING messages: E: Atom_style line can only be used in 2d simulations 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. E: Invalid density in Atoms section of data file Density value cannot be <= 0.0. E: Assigning line parameters to non-line atom Self-explanatory. E: Inconsistent line segment in data file The end points of the line segment are not equal distances from the center point which is the atom coordinate. */