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add example to COUPLE folder demonstrating loading LAMMPS as a plugin.

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Axel Kohlmeyer
2020-02-25 19:07:49 +01:00
parent 7434267f57
commit 4180b4a7d6
8 changed files with 1089 additions and 0 deletions
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126
examples/COUPLE/plugin/liblammpsplugin.h Normal file
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/* -*- 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.
------------------------------------------------------------------------- */
#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_SMALLBIG)
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
#else
typedef void (*FixExternalFnPtr)(void *, int, 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 (*close)(void *);
int (*version)(void *);
void (*file)(void *, char *);
char *(*command)(void *, char *);
void (*commands_list)(void *, int, char **);
void (*commands_string)(void *, char *);
void (*free)(void *);
int (*extract_setting)(void *, char *);
void *(*extract_global)(void *, char *);
void (*extract_box)(void *, double *, double *,
double *, double *, double *, int *, int *);
void *(*extract_atom)(void *, char *);
void *(*extract_compute)(void *, char *, int, int);
void *(*extract_fix)(void *, char *, int, int, int, int);
void *(*extract_variable)(void *, char *, char *);
double (*get_thermo)(void *, char *);
int (*get_natoms)(void *);
int (*set_variable)(void *, char *, char *);
void (*reset_box)(void *, double *, double *, double, double, double);
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 (*set_fix_external_callback)(void *, char *, FixExternalFnPtr, void*);
int (*config_has_package)(char * package_name);
int (*config_package_count)();
int (*config_package_name)(int index, char * buffer, int max_size);
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 (*find_pair_neighlist)(void* ptr, char * style, int exact, int nsub, int request);
int (*find_fix_neighlist)(void* ptr, char * id, int request);
int (*find_compute_neighlist)(void* ptr, char * id, int request);
int (*neighlist_num_elements)(void* ptr, int idx);
void (*neighlist_element_neighbors)(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors);
// 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
#ifdef LAMMPS_BIGBIG
void (*create_atoms)(void *, int, int64_t *, int *,
double *, double *, int64_t *, int);
#else
void (*create_atoms)(void *, int, int *, int *,
double *, double *, int *, int);
#endif
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