/* ---------------------------------------------------------------------- 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 COMMAND_CLASS CommandStyle(write_data,WriteData) #else #ifndef LMP_WRITE_DATA_H #define LMP_WRITE_DATA_H #include "stdio.h" #include "pointers.h" namespace LAMMPS_NS { class WriteData : protected Pointers { public: WriteData(class LAMMPS *); void command(int, char **); void write(char *); private: int me,nprocs; int pairflag; FILE *fp; bigint nbonds_local,nbonds; bigint nangles_local,nangles; void header(); void type_arrays(); void force_fields(); void atoms(); void velocities(); void bonds(); void angles(); void dihedrals(); void impropers(); }; } #endif #endif /* ERROR/WARNING messages: E: Write_data command before simulation box is defined UNDOCUMENTED E: Illegal ... command UNDOCUMENTED E: Atom count is inconsistent, cannot write data file UNDOCUMENTED E: Cannot open data file %s UNDOCUMENTED */