refactor C library interface and add doxygen decorations
This commit is contained in:
Axel Kohlmeyer
2344
src/library.cpp
2344
src/library.cpp
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216
src/library.h
216
src/library.h
@ -1,4 +1,4 @@
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/* -*- c++ -*- ----------------------------------------------------------
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/* -*- c -*- ------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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@ -14,54 +14,123 @@
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#ifndef LAMMPS_LIBRARY_H
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#define LAMMPS_LIBRARY_H
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/*
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C or Fortran style library interface to LAMMPS
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new LAMMPS-specific functions can be added
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*/
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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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/*
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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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/* 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) \
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&& !defined(LAMMPS_SMALLBIG) \
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&& !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_NO_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 <inttypes.h> /* for int64_t */
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#endif
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/* ifdefs allow this file to be included in a C program */
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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 lammps.py */
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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 lammps.py */
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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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/* 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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void lammps_open(int, char **, MPI_Comm, void **);
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void lammps_open_no_mpi(int, char **, void **);
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void lammps_close(void *);
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int lammps_version(void *);
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void lammps_file(void *, char *);
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char *lammps_command(void *, char *);
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void lammps_commands_list(void *, int, char **);
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void lammps_commands_string(void *, char *);
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void lammps_free(void *);
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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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int lammps_extract_setting(void *, char *);
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void *lammps_extract_global(void *, char *);
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void lammps_extract_box(void *, double *, double *,
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double *, double *, double *, int *, int *);
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void *lammps_extract_atom(void *, char *);
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void *lammps_extract_compute(void *, char *, int, int);
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void *lammps_extract_fix(void *, char *, int, int, int, int);
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void *lammps_extract_variable(void *, char *, char *);
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#if !defined(LAMMPS_LIB_NO_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, void **ptr);
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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_free(void *ptr);
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double lammps_get_thermo(void *, char *);
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int lammps_get_natoms(void *);
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// ----------------------------------------------------------------------
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// Library functions to process commands
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// ----------------------------------------------------------------------
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int lammps_set_variable(void *, char *, char *);
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void lammps_reset_box(void *, double *, double *, double, double, double);
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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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int lammps_version(void *handle);
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double lammps_get_natoms(void *handle);
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double lammps_get_thermo(void *handle, char *keyword);
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void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
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double *xy, double *yz, double *xz,
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int *pflags, int *boxflag);
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void lammps_reset_box(void *handle, double *boxlo, double *boxhi,
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double xy, double yz, double xz);
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int lammps_extract_setting(void *handle, char *keyword);
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void *lammps_extract_global(void *handle, char *name);
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void *lammps_extract_atom(void *handle, char *name);
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#if !defined(LAMMPS_BIGBIG)
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int lammps_create_atoms(void *handle, int n, int *id, int *type,
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double *x, double *v, int *image, int bexpand);
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#else
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int lammps_create_atoms(void *handle, int n, int64_t *id, int *type,
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double *x, double *v, int64_t* image, int bexpand);
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#endif
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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, char *id, int, int);
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void *lammps_extract_fix(void *handle, char *, int, int, int, int);
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void *lammps_extract_variable(void *handle, char *, char *);
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int lammps_set_variable(void *, char *, char *);
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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 *, char *, int, int, void *);
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void lammps_gather_atoms_concat(void *, char *, int, int, void *);
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@ -69,6 +138,46 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
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void lammps_scatter_atoms(void *, char *, int, int, void *);
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void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
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// ----------------------------------------------------------------------
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// Library functions for retrieving configuration information
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// ----------------------------------------------------------------------
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int lammps_config_has_mpi_support();
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int lammps_config_has_package(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_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_has_style(void *, char *, char *);
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int lammps_style_count(void *, char *);
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int lammps_style_name(void *, char *, int, char *, int);
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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*, char *, int, int, int);
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int lammps_find_fix_neighlist(void*, char *, int);
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int lammps_find_compute_neighlist(void*, char *, int);
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int lammps_neighlist_num_elements(void*, int);
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void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, 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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void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
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@ -79,49 +188,20 @@ void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
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typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
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void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
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#endif
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int lammps_config_has_package(char * package_name);
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int lammps_config_package_count();
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int lammps_config_package_name(int index, char * buffer, int max_size);
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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_has_style(void* ptr, char * category, char * name);
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int lammps_style_count(void* ptr, char * category);
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int lammps_style_name(void*ptr, char * category, int index, char * buffer, int max_size);
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int lammps_find_pair_neighlist(void* ptr, char * style, int exact, int nsub, int request);
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int lammps_find_fix_neighlist(void* ptr, char * id, int request);
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int lammps_find_compute_neighlist(void* ptr, char * id, int request);
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int lammps_neighlist_num_elements(void* ptr, int idx);
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void lammps_neighlist_element_neighbors(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors);
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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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#ifdef LAMMPS_BIGBIG
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void lammps_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 lammps_create_atoms(void *, int, int *, int *,
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double *, double *, int *, int);
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#endif
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void lammps_fix_external_set_energy_global(void *, char *, double);
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void lammps_fix_external_set_virial_global(void *, char *, double *);
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#ifdef LAMMPS_EXCEPTIONS
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int lammps_has_error(void *);
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int lammps_get_last_error_message(void *, char *, int);
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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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#endif
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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 /* LAMMPS_LIBRARY_H */
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/* ERROR/WARNING messages:
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E: Library error: issuing LAMMPS command during run
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@ -172,3 +252,7 @@ W: Library warning in lammps_create_atoms, invalid total atoms %ld %ld
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UNDOCUMENTED
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*/
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/* Local Variables:
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* fill-column: 72
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* End: */
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