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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/ 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 LIBLAMMPSPLUGIN_H
#define LIBLAMMPSPLUGIN_H
/*
Variant of the C style library interface to LAMMPS
that uses a shared library and dynamically opens it,
so this can be used as a prototype code to integrate
a LAMMPS plugin to some other software.
*/
/*
* Follow the behavior of regular LAMMPS compilation and assume
* -DLAMMPS_SMALLBIG when no define is set.
*/
#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) && !defined(LAMMPS_SMALLSMALL)
#define LAMMPS_SMALLBIG
#endif
#include <mpi.h>
#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
#include <inttypes.h> /* for int64_t */
#endif
#ifdef __cplusplus
extern "C" {
#endif
#if defined(LAMMPS_BIGBIG)
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
#elif defined(LAMMPS_SMALLSMALL)
typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
#else
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
#endif
struct _liblammpsplugin {
int abiversion;
int has_exceptions;
void *handle;
void *(*open)(int, char **, MPI_Comm, void **);
void *(*open_no_mpi)(int, char **, void **);
void *(*open_fortran)(int, char **, void **, int);
void (*close)(void *);
void (*mpi_init)();
void (*mpi_finalize)();
void (*kokkos_finalize)();
void (*python_finalize)();
void (*file)(void *, char *);
char *(*command)(void *, const char *);
void (*commands_list)(void *, int, const char **);
void (*commands_string)(void *, const char *);
double (*get_natoms)(void *);
double (*get_thermo)(void *, char *);
void (*extract_box)(void *, double *, double *,
double *, double *, double *, int *, int *);
void (*reset_box)(void *, double *, double *, double, double, double);
void (*memory_usage)(void *, double *);
int (*get_mpi_comm)(void *);
int (*extract_setting)(void *, const char *);
int *(*extract_global_datatype)(void *, const char *);
void *(*extract_global)(void *, const char *);
void *(*extract_atom_datatype)(void *, const char *);
void *(*extract_atom)(void *, const char *);
void *(*extract_compute)(void *, const char *, int, int);
void *(*extract_fix)(void *, const char *, int, int, int, int);
void *(*extract_variable)(void *, const char *, char *);
int (*set_variable)(void *, char *, char *);
void (*gather_atoms)(void *, char *, int, int, void *);
void (*gather_atoms_concat)(void *, char *, int, int, void *);
void (*gather_atoms_subset)(void *, char *, int, int, int, int *, void *);
void (*scatter_atoms)(void *, char *, int, int, void *);
void (*scatter_atoms_subset)(void *, char *, int, int, int, int *, void *);
void (*gather_bonds)(void *, void *);
// lammps_create_atoms() takes tagint and imageint as args
// ifdef insures they are compatible with rest of LAMMPS
// caller must match to how LAMMPS library is built
#ifndef LAMMPS_BIGBIG
void (*create_atoms)(void *, int, int *, int *, double *,
double *, int *, int);
#else
void (*create_atoms)(void *, int, int64_t *, int *, double *,
double *, int64_t *, int);
#endif
int (*find_pair_neighlist)(void *, const char *, int, int, int);
int (*find_fix_neighlist)(void *, const char *, int);
int (*find_compute_neighlist)(void *, char *, int);
int (*neighlist_num_elements)(void *, int);
void (*neighlist_element_neighbors)(void *, int, int, int *, int *, int **);
int (*version)(void *);
void (*get_os_info)(char *, int);
int (*config_has_mpi_support)();
int (*config_has_gzip_support)();
int (*config_has_png_support)();
int (*config_has_jpeg_support)();
int (*config_has_ffmpeg_support)();
int (*config_has_exceptions)();
int (*config_has_package)(const char *);
int (*config_package_count)();
int (*config_package_name)(int, char *, int);
int (*config_accelerator)(const char *, const char *, const char *);
int (*has_gpu_device)();
void (*get_gpu_device_info)(char *, int);
int (*has_style)(void *, const char *, const char *);
int (*style_count)(void *, const char *);
int (*style_name)(void *, const char *, int, char *, int);
int (*has_id)(void *, const char *, const char *);
int (*id_count)(void *, const char *);
int (*id_name)(void *, const char *, int, char *, int);
int (*plugin_count)();
int (*plugin_name)(int, char *, char *, int);
void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void*);
void (*fix_external_get_force)(void *, const char *);
void (*fix_external_set_energy_global)(void *, const char *, double);
void (*fix_external_set_energy_peratom)(void *, const char *, double *);
void (*fix_external_set_virial_global)(void *, const char *, double *);
void (*fix_external_set_virial_peratom)(void *, const char *, double **);
void (*fix_external_set_vector_length)(void *, const char *, int);
void (*fix_external_set_vector)(void *, const char *, int, double);
void (*free)(void *);
void (*is_running)(void *);
void (*force_timeout)(void *);
int (*has_error)(void *);
int (*get_last_error_message)(void *, char *, int);
};
typedef struct _liblammpsplugin liblammpsplugin_t;
liblammpsplugin_t *liblammpsplugin_load(const char *);
int liblammpsplugin_release(liblammpsplugin_t *);
#undef LAMMPS
#ifdef __cplusplus
}
#endif
#endif
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