311 lines
13 KiB
C
311 lines
13 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 LAMMPS_LIBRARY_H
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#define LAMMPS_LIBRARY_H
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/* C style library interface to LAMMPS which allows to create and
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* control instances of the LAMMPS C++ class and exchange data with it.
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* The C bindings are the basis for the Python and Fortran modules.
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*
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* If needed, new LAMMPS-specific functions can be added to expose
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* additional LAMMPS functionality to this library interface. */
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/* We follow the behavior of regular LAMMPS compilation and assume
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* -DLAMMPS_SMALLBIG when no define is set. */
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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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/* To allow including the library interface without MPI */
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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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/** Data type constants for extracting data from atoms, computes and fixes
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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``, ``tools/swig/lammps.i``, ``src/lmptype.h``, and
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*``examples/COUPLE/plugin/liblammpsplugin.h`` */
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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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*
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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``, ``tools/swig/lammps.i``, and
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* ``examples/COUPLE/plugin/liblammpsplugin.h`` */
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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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*
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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``, ``tools/swig/lammps.i``, and
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* ``examples/COUPLE/plugin/liblammpsplugin.h`` */
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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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*
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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``, ``tools/swig/lammps.i``, and
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* ``examples/COUPLE/plugin/liblammpsplugin.h`` */
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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``, ``tools/swig/lammps.i``, and
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* ``examples/COUPLE/plugin/liblammpsplugin.h`` */
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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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/* Ifdefs to allow this file to be included in C and C++ programs */
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#ifdef __cplusplus
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extern "C" {
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#endif
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/* ----------------------------------------------------------------------
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* Library functions to create/destroy an instance of LAMMPS
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* ---------------------------------------------------------------------- */
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#if defined(LAMMPS_LIB_MPI)
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void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr);
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#endif
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void *lammps_open_no_mpi(int argc, char **argv, void **ptr);
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void *lammps_open_fortran(int argc, char **argv, int f_comm);
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void lammps_close(void *handle);
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void lammps_mpi_init();
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void lammps_mpi_finalize();
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void lammps_kokkos_finalize();
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void lammps_python_finalize();
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void lammps_error(void *handle, int error_type, const char *error_text);
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/* ----------------------------------------------------------------------
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* Library functions to process commands
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* ---------------------------------------------------------------------- */
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void lammps_file(void *handle, const char *file);
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char *lammps_command(void *handle, const char *cmd);
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void lammps_commands_list(void *handle, int ncmd, const char **cmds);
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void lammps_commands_string(void *handle, const char *str);
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/* -----------------------------------------------------------------------
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* Library functions to extract info from LAMMPS or set data in LAMMPS
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* ----------------------------------------------------------------------- */
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double lammps_get_natoms(void *handle);
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double lammps_get_thermo(void *handle, const char *keyword);
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void *lammps_last_thermo(void *handle, const char *what, int index);
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void lammps_extract_box(void *handle, double *boxlo, double *boxhi, double *xy, double *yz,
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double *xz, int *pflags, int *boxflag);
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void lammps_reset_box(void *handle, double *boxlo, double *boxhi, double xy, double yz, double xz);
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void lammps_memory_usage(void *handle, double *meminfo);
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int lammps_get_mpi_comm(void *handle);
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int lammps_extract_setting(void *handle, const char *keyword);
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int lammps_extract_global_datatype(void *handle, const char *name);
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void *lammps_extract_global(void *handle, const char *name);
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/* ----------------------------------------------------------------------
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* Library functions to read or modify per-atom data in LAMMPS
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* ---------------------------------------------------------------------- */
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int lammps_extract_atom_datatype(void *handle, const char *name);
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void *lammps_extract_atom(void *handle, const char *name);
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/* ----------------------------------------------------------------------
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* Library functions to access data from computes, fixes, variables in LAMMPS
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* ---------------------------------------------------------------------- */
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void *lammps_extract_compute(void *handle, const char *, int, int);
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void *lammps_extract_fix(void *handle, const char *, int, int, int, int);
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void *lammps_extract_variable(void *handle, const char *, const char *);
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int lammps_extract_variable_datatype(void *handle, const char *name);
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int lammps_set_variable(void *handle, char *name, char *str);
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int lammps_variable_info(void *handle, int idx, char *buf, int bufsize);
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/* ----------------------------------------------------------------------
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* Library functions for scatter/gather operations of data
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* ---------------------------------------------------------------------- */
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void lammps_gather_atoms(void *handle, const char *name, int type, int count, void *data);
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void lammps_gather_atoms_concat(void *handle, const char *name, int type, int count, void *data);
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void lammps_gather_atoms_subset(void *handle, const char *name, int type, int count, int ndata,
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int *ids, void *data);
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void lammps_scatter_atoms(void *handle, const char *name, int type, int count, void *data);
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void lammps_scatter_atoms_subset(void *handle, const char *name, int type, int count, int ndata,
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int *ids, void *data);
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void lammps_gather_bonds(void *handle, void *data);
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void lammps_gather_angles(void *handle, void *data);
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void lammps_gather_dihedrals(void *handle, void *data);
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void lammps_gather_impropers(void *handle, void *data);
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void lammps_gather(void *handle, const char *name, int type, int count, void *data);
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void lammps_gather_concat(void *handle, const char *name, int type, int count, void *data);
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void lammps_gather_subset(void *handle, const char *name, int type, int count, int ndata, int *ids,
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void *data);
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void lammps_scatter(void *handle, const char *name, int type, int count, void *data);
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void lammps_scatter_subset(void *handle, const char *name, int type, int count, int ndata, int *ids,
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void *data);
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#if !defined(LAMMPS_BIGBIG)
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int lammps_create_atoms(void *handle, int n, const int *id, const int *type, const double *x,
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const double *v, const int *image, int bexpand);
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#else
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int lammps_create_atoms(void *handle, int n, const int64_t *id, const int *type, const double *x,
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const double *v, const int64_t *image, int bexpand);
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#endif
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/* ----------------------------------------------------------------------
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* Library functions for accessing neighbor lists
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* ---------------------------------------------------------------------- */
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int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int nsub, int request);
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int lammps_find_fix_neighlist(void *handle, const char *id, int request);
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int lammps_find_compute_neighlist(void *handle, const char *id, int request);
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int lammps_neighlist_num_elements(void *handle, int idx);
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void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom,
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int *numneigh, int **neighbors);
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/* ----------------------------------------------------------------------
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* Library functions for retrieving configuration information
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* ---------------------------------------------------------------------- */
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int lammps_version(void *handle);
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void lammps_get_os_info(char *buffer, int buf_size);
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int lammps_config_has_mpi_support();
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int lammps_config_has_gzip_support();
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int lammps_config_has_png_support();
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int lammps_config_has_jpeg_support();
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int lammps_config_has_ffmpeg_support();
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int lammps_config_has_exceptions();
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int lammps_config_has_package(const char *);
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int lammps_config_package_count();
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int lammps_config_package_name(int, char *, int);
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int lammps_config_accelerator(const char *, const char *, const char *);
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int lammps_has_gpu_device();
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void lammps_get_gpu_device_info(char *buffer, int buf_size);
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int lammps_has_style(void *, const char *, const char *);
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int lammps_style_count(void *, const char *);
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int lammps_style_name(void *, const char *, int, char *, int);
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int lammps_has_id(void *, const char *, const char *);
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int lammps_id_count(void *, const char *);
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int lammps_id_name(void *, const char *, int, char *, int);
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int lammps_plugin_count();
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int lammps_plugin_name(int, char *, char *, int);
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/* ----------------------------------------------------------------------
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* Utility functions
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* ---------------------------------------------------------------------- */
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#if !defined(LAMMPS_BIGBIG)
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int lammps_encode_image_flags(int ix, int iy, int iz);
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void lammps_decode_image_flags(int image, int *flags);
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#else
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int64_t lammps_encode_image_flags(int ix, int iy, int iz);
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void lammps_decode_image_flags(int64_t image, int *flags);
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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_SMALLBIG)
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typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
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#else
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typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
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#endif
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void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr,
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void *ptr);
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double **lammps_fix_external_get_force(void *handle, const char *id);
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void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng);
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void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng);
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void lammps_fix_external_set_virial_global(void *handle, const char *id, double *virial);
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void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double **virial);
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void lammps_fix_external_set_vector_length(void *handle, const char *id, int len);
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void lammps_fix_external_set_vector(void *handle, const char *id, int idx, double val);
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void lammps_flush_buffers(void *ptr);
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void lammps_free(void *ptr);
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int lammps_is_running(void *handle);
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void lammps_force_timeout(void *handle);
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int lammps_has_error(void *handle);
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int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
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int lammps_python_api_version();
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#ifdef __cplusplus
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}
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#endif
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#endif /* LAMMPS_LIBRARY_H */
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/* Local Variables:
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* fill-column: 72
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* End: */
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