262 lines
9.1 KiB
C++
262 lines
9.1 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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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#ifndef LIBLAMMPSPLUGIN_H
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#define LIBLAMMPSPLUGIN_H
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/*
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Variant of the C style library interface to LAMMPS
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that uses a shared library and dynamically opens it,
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so this can be used as a prototype code to integrate
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a LAMMPS plugin to some other software.
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*/
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/*
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* Follow the behavior of regular LAMMPS compilation and assume
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* -DLAMMPS_SMALLBIG when no define is set.
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*/
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#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) && !defined(LAMMPS_SMALLSMALL)
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#define LAMMPS_SMALLBIG
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#endif
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#if defined(LAMMPS_LIB_MPI)
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#include <mpi.h>
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#endif
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#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
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#include <stdint.h> /* for int64_t */
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#endif
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/* The following enums must be kept in sync with the equivalent enums
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* or constants in src/library.h, src/lmptype.h, python/lammps/constants.py,
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* fortran/lammps.f90, and tools/swig/lammps.i */
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/* Data type constants for extracting data from atoms, computes and fixes */
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enum _LMP_DATATYPE_CONST {
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LAMMPS_NONE = -1, /*!< no data type assigned (yet) */
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LAMMPS_INT = 0, /*!< 32-bit integer (array) */
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LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */
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LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */
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LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */
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LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */
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LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */
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LAMMPS_STRING = 6 /*!< C-String */
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};
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/* Style constants for extracting data from computes and fixes. */
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enum _LMP_STYLE_CONST {
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LMP_STYLE_GLOBAL = 0, /*!< return global data */
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LMP_STYLE_ATOM = 1, /*!< return per-atom data */
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LMP_STYLE_LOCAL = 2 /*!< return local data */
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};
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/* Type and size constants for extracting data from computes and fixes. */
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enum _LMP_TYPE_CONST {
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LMP_TYPE_SCALAR = 0, /*!< return scalar */
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LMP_TYPE_VECTOR = 1, /*!< return vector */
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LMP_TYPE_ARRAY = 2, /*!< return array */
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LMP_SIZE_VECTOR = 3, /*!< return length of vector */
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LMP_SIZE_ROWS = 4, /*!< return number of rows */
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LMP_SIZE_COLS = 5 /*!< return number of columns */
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};
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/* Error codes to select the suitable function in the Error class */
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enum _LMP_ERROR_CONST {
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LMP_ERROR_WARNING = 0, /*!< call Error::warning() */
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LMP_ERROR_ONE = 1, /*!< called from one MPI rank */
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LMP_ERROR_ALL = 2, /*!< called from all MPI ranks */
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LMP_ERROR_WORLD = 4, /*!< error on Comm::world */
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LMP_ERROR_UNIVERSE = 8 /*!< error on Comm::universe */
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};
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/** Variable style constants for extracting data from variables.
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*
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* Must be kept in sync with the equivalent constants in python/lammps/constants.py,
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* fortran/lammps.f90, and tools/swig/lammps.i */
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enum _LMP_VAR_CONST {
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LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */
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LMP_VAR_ATOM = 1, /*!< compatible with atom-style variables */
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LMP_VAR_VECTOR = 2, /*!< compatible with vector-style variables */
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LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */
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};
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#ifdef __cplusplus
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extern "C" {
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#endif
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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_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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#define LAMMPSPLUGIN_ABI_VERSION 1
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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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#if defined(LAMMPS_LIB_MPI)
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void *(*open)(int, char **, MPI_Comm, void **);
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#else
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void *open;
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#endif
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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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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 (*error)(void *, int, const char *);
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void (*file)(void *, 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 *, const char *);
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void *(*last_thermo)(void *, const char *, int);
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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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int *(*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 (*extract_variable_datatype)(void *, const char *);
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int (*set_variable)(void *, char *, char *);
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void (*gather_atoms)(void *, const char *, int, int, void *);
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void (*gather_atoms_concat)(void *, const char *, int, int, void *);
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void (*gather_atoms_subset)(void *, const char *, int, int, int, int *, void *);
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void (*scatter_atoms)(void *, const char *, int, int, void *);
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void (*scatter_atoms_subset)(void *, const char *, int, int, int, int *, void *);
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void (*gather_bonds)(void *, void *);
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void (*gather_angles)(void *, void *);
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void (*gather_dihedrals)(void *, void *);
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void (*gather_impropers)(void *, void *);
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void (*gather)(void *, const char *, int, int, void *);
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void (*gather_concat)(void *, const char *, int, int, void *);
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void (*gather_subset)(void *, const char *, int, int, int, int *,void *);
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void (*scatter)(void *, const char *, int, int, void *);
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void (*scatter_subset)(void *, const char *, int, int, int, int *, void *);
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/* lammps_create_atoms() takes tagint and imageint as args
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* the ifdef ensures they are compatible with rest of LAMMPS
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* caller must match to how LAMMPS library is built */
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#ifndef LAMMPS_BIGBIG
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int (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int);
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#else
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int (*create_atoms)(void *, int, int64_t *, int *, double *, 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 *, const 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 (*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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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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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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#if !defined(LAMMPS_BIGBIG)
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int (*encode_image_flags)(int, int, int);
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void (*decode_image_flags)(int, int *);
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#else
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int64_t (*encode_image_flags)(int, int, int);
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void (*decode_image_flags)(int64_t, int *);
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#endif
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void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void *);
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double **(*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 (*flush_buffers)(void *);
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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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int (*python_api_version)();
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};
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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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#endif
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#endif
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