140 lines
4.1 KiB
C++
140 lines
4.1 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/*
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C or Fortran style library interface to LAMMPS
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new LAMMPS-specific functions can be added
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*/
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#include <mpi.h>
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#include <inttypes.h> /* for int64_t */
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/* ifdefs allow this file to be included in a C program */
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#ifdef __cplusplus
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extern "C" {
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#endif
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void lammps_open(int, char **, MPI_Comm, void **);
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void lammps_open_no_mpi(int, char **, void **);
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void lammps_close(void *);
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int lammps_version(void *);
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void lammps_file(void *, char *);
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char *lammps_command(void *, char *);
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void lammps_commands_list(void *, int, char **);
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void lammps_commands_string(void *, char *);
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void lammps_free(void *);
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int lammps_extract_setting(void *, char *);
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void *lammps_extract_global(void *, char *);
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void lammps_extract_box(void *, double *, double *,
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double *, double *, double *, int *, int *);
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void *lammps_extract_atom(void *, char *);
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void *lammps_extract_compute(void *, char *, int, int);
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void *lammps_extract_fix(void *, char *, int, int, int, int);
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void *lammps_extract_variable(void *, char *, char *);
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double lammps_get_thermo(void *, char *);
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int lammps_get_natoms(void *);
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int lammps_set_variable(void *, char *, char *);
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void lammps_reset_box(void *, double *, double *, double, double, double);
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void lammps_gather_atoms(void *, char *, int, int, void *);
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void lammps_gather_atoms_concat(void *, char *, int, int, void *);
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void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
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void lammps_scatter_atoms(void *, char *, int, int, void *);
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void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
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int lammps_config_has_package(char * package_name);
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int lammps_config_package_count();
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int lammps_config_package_name(int index, char * buffer, int max_size);
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int lammps_config_has_gzip_support();
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int lammps_config_has_png_support();
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int lammps_config_has_jpeg_support();
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int lammps_config_has_ffmpeg_support();
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int lammps_config_has_exceptions();
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// lammps_create_atoms() takes tagint and imageint as args
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// ifdef insures they are compatible with rest of LAMMPS
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// caller must match to how LAMMPS library is built
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#ifdef LAMMPS_BIGBIG
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void lammps_create_atoms(void *, int, int64_t *, int *,
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double *, double *, int64_t *, int);
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#else
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void lammps_create_atoms(void *, int, int *, int *,
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double *, double *, int *, int);
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#endif
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#ifdef LAMMPS_EXCEPTIONS
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int lammps_has_error(void *);
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int lammps_get_last_error_message(void *, char *, int);
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#endif
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#undef LAMMPS
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#ifdef __cplusplus
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}
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#endif
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/* ERROR/WARNING messages:
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E: Library error: issuing LAMMPS command during run
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UNDOCUMENTED
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W: Library error in lammps_gather_atoms
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This library function cannot be used if atom IDs are not defined
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or are not consecutively numbered.
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W: lammps_gather_atoms: unknown property name
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UNDOCUMENTED
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W: Library error in lammps_gather_atoms_subset
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UNDOCUMENTED
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W: lammps_gather_atoms_subset: unknown property name
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UNDOCUMENTED
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W: Library error in lammps_scatter_atoms
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This library function cannot be used if atom IDs are not defined or
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are not consecutively numbered, or if no atom map is defined. See the
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atom_modify command for details about atom maps.
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W: lammps_scatter_atoms: unknown property name
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UNDOCUMENTED
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W: Library error in lammps_scatter_atoms_subset
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UNDOCUMENTED
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W: lammps_scatter_atoms_subset: unknown property name
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UNDOCUMENTED
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W: Library error in lammps_create_atoms
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UNDOCUMENTED
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W: Library warning in lammps_create_atoms, invalid total atoms %ld %ld
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UNDOCUMENTED
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*/
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