/* -*- 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. ------------------------------------------------------------------------- */ /* C or Fortran style library interface to LAMMPS new LAMMPS-specific functions can be added */ #include /* ifdefs allow this file to be included in a C program */ #ifdef __cplusplus extern "C" { #endif void lammps_open(int, char **, MPI_Comm, void **); void lammps_open_no_mpi(int, char **, void **); void lammps_close(void *); int lammps_version(void *); void lammps_file(void *, char *); char *lammps_command(void *, char *); void lammps_free(void *); void *lammps_extract_global(void *, char *); void *lammps_extract_atom(void *, char *); void *lammps_extract_compute(void *, char *, int, int); void *lammps_extract_fix(void *, char *, int, int, int, int); void *lammps_extract_variable(void *, char *, char *); int lammps_set_variable(void *, char *, char *); double lammps_get_thermo(void *, char *); int lammps_get_natoms(void *); void lammps_gather_atoms(void *, char *, int, int, void *); void lammps_scatter_atoms(void *, char *, int, int, void *); #ifdef LAMMPS_EXCEPTIONS int lammps_has_error(void *); int lammps_get_last_error_message(void *, char *, int); #endif #ifdef __cplusplus } #endif /* ERROR/WARNING messages: W: Library error in lammps_gather_atoms This library function cannot be used if atom IDs are not defined or are not consecutively numbered. W: Library error in lammps_scatter_atoms This library function cannot be used if atom IDs are not defined or are not consecutively numbered, or if no atom map is defined. See the atom_modify command for details about atom maps. */