273 lines
9.6 KiB
C++
273 lines
9.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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)
|
|
#define LAMMPS_SMALLBIG
|
|
#endif
|
|
|
|
#if defined(LAMMPS_LIB_MPI)
|
|
#include <mpi.h>
|
|
#endif
|
|
|
|
#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
|
|
#include <stdint.h> /* for int64_t */
|
|
#endif
|
|
|
|
/* The following enums must be kept in sync with the equivalent enums
|
|
* or constants in src/library.h, src/lmptype.h, python/lammps/constants.py,
|
|
* fortran/lammps.f90, and tools/swig/lammps.i */
|
|
|
|
/* Data type constants for extracting data from atoms, computes and fixes */
|
|
|
|
enum _LMP_DATATYPE_CONST {
|
|
LAMMPS_NONE = -1, /*!< no data type assigned (yet) */
|
|
LAMMPS_INT = 0, /*!< 32-bit integer (array) */
|
|
LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */
|
|
LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */
|
|
LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */
|
|
LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */
|
|
LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */
|
|
LAMMPS_STRING = 6 /*!< C-String */
|
|
};
|
|
|
|
/* Style constants for extracting data from computes and fixes. */
|
|
|
|
enum _LMP_STYLE_CONST {
|
|
LMP_STYLE_GLOBAL = 0, /*!< return global data */
|
|
LMP_STYLE_ATOM = 1, /*!< return per-atom data */
|
|
LMP_STYLE_LOCAL = 2 /*!< return local data */
|
|
};
|
|
|
|
/* Type and size constants for extracting data from computes and fixes. */
|
|
|
|
enum _LMP_TYPE_CONST {
|
|
LMP_TYPE_SCALAR = 0, /*!< return scalar */
|
|
LMP_TYPE_VECTOR = 1, /*!< return vector */
|
|
LMP_TYPE_ARRAY = 2, /*!< return array */
|
|
LMP_SIZE_VECTOR = 3, /*!< return length of vector */
|
|
LMP_SIZE_ROWS = 4, /*!< return number of rows */
|
|
LMP_SIZE_COLS = 5 /*!< return number of columns */
|
|
};
|
|
|
|
/* Error codes to select the suitable function in the Error class */
|
|
|
|
enum _LMP_ERROR_CONST {
|
|
LMP_ERROR_WARNING = 0, /*!< call Error::warning() */
|
|
LMP_ERROR_ONE = 1, /*!< called from one MPI rank */
|
|
LMP_ERROR_ALL = 2, /*!< called from all MPI ranks */
|
|
LMP_ERROR_WORLD = 4, /*!< error on Comm::world */
|
|
LMP_ERROR_UNIVERSE = 8 /*!< error on Comm::universe */
|
|
};
|
|
|
|
/** Variable style constants for extracting data from variables.
|
|
*
|
|
* Must be kept in sync with the equivalent constants in python/lammps/constants.py,
|
|
* fortran/lammps.f90, and tools/swig/lammps.i */
|
|
|
|
enum _LMP_VAR_CONST {
|
|
LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */
|
|
LMP_VAR_ATOM = 1, /*!< compatible with atom-style variables */
|
|
LMP_VAR_VECTOR = 2, /*!< compatible with vector-style variables */
|
|
LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */
|
|
};
|
|
|
|
#ifdef __cplusplus
|
|
extern "C" {
|
|
#endif
|
|
|
|
#if defined(LAMMPS_BIGBIG)
|
|
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
|
|
#else
|
|
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
|
|
#endif
|
|
|
|
#define LAMMPSPLUGIN_ABI_VERSION 2
|
|
struct _liblammpsplugin {
|
|
int abiversion;
|
|
int has_exceptions;
|
|
void *handle;
|
|
#if defined(LAMMPS_LIB_MPI)
|
|
void *(*open)(int, char **, MPI_Comm, void **);
|
|
#else
|
|
void *open;
|
|
#endif
|
|
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 (*error)(void *, int, const char *);
|
|
char *(*expand)(void *, const char *);
|
|
|
|
void (*file)(void *, const 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 *, const char *);
|
|
void *(*last_thermo)(void *, const char *, int);
|
|
|
|
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 *);
|
|
int (*extract_pair_dimension)(void *, const char *);
|
|
void *(*extract_pair)(void *, const char *);
|
|
int (*map_atom)(void *, const void *);
|
|
|
|
int (*extract_atom_datatype)(void *, const char *);
|
|
int (*extract_atom_size)(void *, const char *, int);
|
|
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 *, const char *);
|
|
int (*extract_variable_datatype)(void *, const char *);
|
|
int (*set_variable)(void *, const char *, const char *);
|
|
int (*set_string_variable)(void *, const char *, const char *);
|
|
int (*set_internal_variable)(void *, const char *, double);
|
|
int (*variable_info)(void *, int, char *, int);
|
|
double (*eval)(void *, const char *);
|
|
void (*clearstep_compute)(void *);
|
|
void (*addstep_compute)(void *, void *);
|
|
void (*addstep_compute_all)(void *, void *);
|
|
|
|
void (*gather_atoms)(void *, const char *, int, int, void *);
|
|
void (*gather_atoms_concat)(void *, const char *, int, int, void *);
|
|
void (*gather_atoms_subset)(void *, const char *, int, int, int, int *, void *);
|
|
void (*scatter_atoms)(void *, const char *, int, int, void *);
|
|
void (*scatter_atoms_subset)(void *, const char *, int, int, int, int *, void *);
|
|
|
|
void (*gather_bonds)(void *, void *);
|
|
void (*gather_angles)(void *, void *);
|
|
void (*gather_dihedrals)(void *, void *);
|
|
void (*gather_impropers)(void *, void *);
|
|
|
|
void (*gather)(void *, const char *, int, int, void *);
|
|
void (*gather_concat)(void *, const char *, int, int, void *);
|
|
void (*gather_subset)(void *, const char *, int, int, int, int *,void *);
|
|
void (*scatter)(void *, const char *, int, int, void *);
|
|
void (*scatter_subset)(void *, const char *, int, int, int, int *, void *);
|
|
|
|
/* lammps_create_atoms() takes tagint and imageint as args
|
|
* the ifdef ensures they are compatible with rest of LAMMPS
|
|
* caller must match to how LAMMPS library is built */
|
|
|
|
#ifndef LAMMPS_BIGBIG
|
|
int (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int);
|
|
#else
|
|
int (*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 *, const 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_curl_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);
|
|
|
|
#if !defined(LAMMPS_BIGBIG)
|
|
int (*encode_image_flags)(int, int, int);
|
|
void (*decode_image_flags)(int, int *);
|
|
#else
|
|
int64_t (*encode_image_flags)(int, int, int);
|
|
void (*decode_image_flags)(int64_t, int *);
|
|
#endif
|
|
|
|
void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void *);
|
|
double **(*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 (*flush_buffers)(void *);
|
|
|
|
void (*free)(void *);
|
|
|
|
int (*is_running)(void *);
|
|
void (*force_timeout)(void *);
|
|
|
|
int (*has_error)(void *);
|
|
int (*get_last_error_message)(void *, char *, int);
|
|
|
|
int (*python_api_version)();
|
|
};
|
|
|
|
typedef struct _liblammpsplugin liblammpsplugin_t;
|
|
|
|
liblammpsplugin_t *liblammpsplugin_load(const char *);
|
|
int liblammpsplugin_release(liblammpsplugin_t *);
|
|
|
|
#undef LAMMPS
|
|
#ifdef __cplusplus
|
|
}
|
|
#endif
|
|
|
|
#endif
|