update example for dynamically loading LAMMPS with current library API
This commit is contained in:
Axel Kohlmeyer
@ -39,75 +39,121 @@ extern "C" {
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#if defined(LAMMPS_BIGBIG)
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typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
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#elif defined(LAMMPS_SMALLBIG)
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typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
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#else
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#elif defined(LAMMPS_SMALLSMALL)
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typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
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#else
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typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
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#endif
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struct _liblammpsplugin {
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int abiversion;
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int has_exceptions;
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void *handle;
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void (*open)(int, char **, MPI_Comm, void **);
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void (*open_no_mpi)(int, char **, void **);
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void *(*open)(int, char **, MPI_Comm, void **);
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void *(*open_no_mpi)(int, char **, void **);
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void *(*open_fortran)(int, char **, void **, int);
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void (*close)(void *);
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int (*version)(void *);
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void (*mpi_init)();
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void (*mpi_finalize)();
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void (*kokkos_finalize)();
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void (*python_finalize)();
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void (*file)(void *, char *);
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char *(*command)(void *, char *);
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void (*commands_list)(void *, int, char **);
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void (*commands_string)(void *, char *);
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void (*free)(void *);
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int (*extract_setting)(void *, char *);
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void *(*extract_global)(void *, char *);
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void (*extract_box)(void *, double *, double *,
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double *, double *, double *, int *, int *);
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void *(*extract_atom)(void *, char *);
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void *(*extract_compute)(void *, char *, int, int);
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void *(*extract_fix)(void *, char *, int, int, int, int);
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void *(*extract_variable)(void *, char *, char *);
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char *(*command)(void *, const char *);
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void (*commands_list)(void *, int, const char **);
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void (*commands_string)(void *, const char *);
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double (*get_natoms)(void *);
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double (*get_thermo)(void *, char *);
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int (*get_natoms)(void *);
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int (*set_variable)(void *, char *, char *);
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void (*extract_box)(void *, double *, double *,
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double *, double *, double *, int *, int *);
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void (*reset_box)(void *, double *, double *, double, double, double);
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void (*memory_usage)(void *, double *);
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int (*get_mpi_comm)(void *);
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int (*extract_setting)(void *, const char *);
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int *(*extract_global_datatype)(void *, const char *);
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void *(*extract_global)(void *, const char *);
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void *(*extract_atom_datatype)(void *, const char *);
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void *(*extract_atom)(void *, const char *);
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void *(*extract_compute)(void *, const char *, int, int);
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void *(*extract_fix)(void *, const char *, int, int, int, int);
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void *(*extract_variable)(void *, const char *, char *);
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int (*set_variable)(void *, char *, char *);
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void (*gather_atoms)(void *, char *, int, int, void *);
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void (*gather_atoms_concat)(void *, char *, int, int, void *);
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void (*gather_atoms_subset)(void *, char *, int, int, int, int *, void *);
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void (*scatter_atoms)(void *, char *, int, int, void *);
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void (*scatter_atoms_subset)(void *, char *, int, int, int, int *, void *);
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void (*set_fix_external_callback)(void *, char *, FixExternalFnPtr, void*);
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void (*gather_bonds)(void *, void *);
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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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int (*config_has_package)(char * package_name);
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int (*config_package_count)();
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int (*config_package_name)(int index, char * buffer, int max_size);
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#ifndef LAMMPS_BIGBIG
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void (*create_atoms)(void *, int, int *, int *, double *,
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double *, int *, int);
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#else
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void (*create_atoms)(void *, int, int64_t *, int *, double *,
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double *, int64_t *, int);
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#endif
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int (*find_pair_neighlist)(void *, const char *, int, int, int);
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int (*find_fix_neighlist)(void *, const char *, int);
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int (*find_compute_neighlist)(void *, char *, int);
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int (*neighlist_num_elements)(void *, int);
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void (*neighlist_element_neighbors)(void *, int, int, int *, int *, int **);
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int (*version)(void *);
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void (*get_os_info)(char *, int);
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int (*config_has_mpi_support)();
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int (*config_has_gzip_support)();
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int (*config_has_png_support)();
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int (*config_has_jpeg_support)();
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int (*config_has_ffmpeg_support)();
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int (*config_has_exceptions)();
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int (*find_pair_neighlist)(void* ptr, char * style, int exact, int nsub, int request);
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int (*find_fix_neighlist)(void* ptr, char * id, int request);
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int (*find_compute_neighlist)(void* ptr, char * id, int request);
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int (*neighlist_num_elements)(void* ptr, int idx);
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void (*neighlist_element_neighbors)(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors);
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int (*config_has_package)(const char *);
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int (*config_package_count)();
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int (*config_package_name)(int, char *, int);
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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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int (*config_accelerator)(const char *, const char *, const char *);
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int (*has_gpu_device)();
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void (*get_gpu_device_info)(char *, int);
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#ifdef LAMMPS_BIGBIG
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void (*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 (*create_atoms)(void *, int, int *, int *,
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double *, double *, int *, int);
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#endif
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int (*has_style)(void *, const char *, const char *);
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int (*style_count)(void *, const char *);
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int (*style_name)(void *, const char *, int, char *, int);
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int (*has_id)(void *, const char *, const char *);
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int (*id_count)(void *, const char *);
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int (*id_name)(void *, const char *, int, char *, int);
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int (*plugin_count)();
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int (*plugin_name)(int, char *, char *, int);
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void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void*);
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void (*fix_external_get_force)(void *, const char *);
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void (*fix_external_set_energy_global)(void *, const char *, double);
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void (*fix_external_set_energy_peratom)(void *, const char *, double *);
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void (*fix_external_set_virial_global)(void *, const char *, double *);
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void (*fix_external_set_virial_peratom)(void *, const char *, double **);
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void (*fix_external_set_vector_length)(void *, const char *, int);
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void (*fix_external_set_vector)(void *, const char *, int, double);
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void (*free)(void *);
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void (*is_running)(void *);
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void (*force_timeout)(void *);
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int (*has_error)(void *);
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int (*get_last_error_message)(void *, char *, int);
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@ -117,7 +163,7 @@ typedef struct _liblammpsplugin liblammpsplugin_t;
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liblammpsplugin_t *liblammpsplugin_load(const char *);
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int liblammpsplugin_release(liblammpsplugin_t *);
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#undef LAMMPS
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#ifdef __cplusplus
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}
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