442 lines
22 KiB
OpenEdge ABL
442 lines
22 KiB
OpenEdge ABL
%include "cpointer.i"
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%include "carrays.i"
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%include "cdata.i"
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%include "cstring.i"
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%pointer_functions(int, int_p);
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%pointer_functions(int, int64_p);
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%pointer_functions(double, double_p);
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%array_functions(char, char_1d);
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%array_functions(int, int_1d);
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%array_functions(double, double_1d);
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%pointer_cast(void *, int *, void_p_to_int_p);
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%pointer_cast(void *, int **, void_p_to_int2d_p);
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%pointer_cast(void *, int *, void_p_to_int64_p);
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%pointer_cast(void *, int **, void_p_to_int64_2d_p);
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%pointer_cast(void *, double *, void_p_to_double_p);
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%pointer_cast(void *, double **, void_p_to_double_2d_p);
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#if !defined(SWIGLUA)
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%cstring_output_maxsize(char *buffer, int buf_size);
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#endif
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%{
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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 ``src/library.h``,
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* ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``,
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* ``src/lmptype.h``, and ``fortran/lammps.f90`` */
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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 ``src/library.h``,
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* ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``,
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* and ``fortran/lammps.f90`` */
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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 ``src/library.h``,
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* ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``,
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* and ``fortran/lammps.f90`` */
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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 ``src/library.h``,
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* ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``,
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* and ``fortran/lammps.f90`` */
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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 ``src/library.h``,
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* ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``,
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* and ``fortran/lammps.f90`` */
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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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/** Neighbor list settings constants
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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_NEIGH_CONST {
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LMP_NEIGH_HALF = 0, /*!< request (default) half neighbor list */
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LMP_NEIGH_FULL = 1, /*!< request full neighbor list */
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};
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/*
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extern void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr);
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*/
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extern void *lammps_open_no_mpi(int argc, char **argv, void **ptr);
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extern void *lammps_open_fortran(int argc, char **argv, int f_comm);
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extern void lammps_close(void *handle);
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extern void lammps_mpi_init();
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extern void lammps_mpi_finalize();
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extern void lammps_kokkos_finalize();
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extern void lammps_python_finalize();
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extern void lammps_plugin_finalize();
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extern void lammps_error(void *handle, int error_type, const char *error_text);
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extern char *lammps_expand(void *handle, const char *line);
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extern void lammps_file(void *handle, const char *file);
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extern char *lammps_command(void *handle, const char *cmd);
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extern void lammps_commands_list(void *handle, int ncmd, const char **cmds);
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extern void lammps_commands_string(void *handle, const char *str);
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extern double lammps_get_natoms(void *handle);
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extern double lammps_get_thermo(void *handle, const char *keyword);
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extern void *lammps_last_thermo(void *handle, const char *what, int index);
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extern 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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extern void lammps_reset_box(void *handle, double *boxlo, double *boxhi,
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double xy, double yz, double xz);
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extern void lammps_memory_usage(void *handle, double *meminfo);
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extern int lammps_get_mpi_comm(void *handle);
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extern int lammps_extract_setting(void *handle, const char *keyword);
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extern int lammps_extract_global_datatype(void *handle, const char *name);
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extern void *lammps_extract_global(void *handle, const char *name);
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extern int lammps_extract_pair_dimension(void *handle, const char *name);
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extern void *lammps_extract_pair(void *handle, const char *name);
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extern int lammps_map_atom(void *handle, const void *id);
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extern int lammps_extract_atom_datatype(void *handle, const char *name);
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extern int lammps_extract_atom_size(void *handle, const char *name, int type);
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extern void *lammps_extract_atom(void *handle, const char *name);
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extern void *lammps_extract_compute(void *handle, const char *id, int, int);
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extern void *lammps_extract_fix(void *handle, const char *, int, int, int, int);
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extern void *lammps_extract_variable(void *handle, const char *, const char *);
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extern int lammps_extract_variable_datatype(void *handle, const char *name);
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extern int lammps_set_variable(void *, const char *, const char *);
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extern int lammps_set_string_variable(void *, const char *, const char *);
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extern int lammps_set_internal_variable(void *, const char *, double);
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extern int lammps_variable_info(void *handle, int idx, char *buf, int bufsize);
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extern double lammps_eval(void *handle, const char *expr);
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extern void lammps_clearstep_compute(void *handle);
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extern void lammps_addstep_compute(void *handle, void *nstep);
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extern void lammps_addstep_compute_all(void *handle, void *nstep);
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extern void lammps_gather_atoms(void *, const char *, int, int, void *);
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extern void lammps_gather_atoms_concat(void *, const char *, int, int, void *);
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extern void lammps_gather_atoms_subset(void *, const char *, int, int, int, int *, void *);
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extern void lammps_scatter_atoms(void *, const char *, int, int, void *);
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extern void lammps_scatter_atoms_subset(void *, const char *, int, int, int, int *, void *);
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extern void lammps_gather_bonds(void *handle, void *data);
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extern void lammps_gather_angles(void *handle, void *data);
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extern void lammps_gather_dihedrals(void *handle, void *data);
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extern void lammps_gather_impropers(void *handle, void *data);
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extern void lammps_gather(void *, const char *, int, int, void *);
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extern void lammps_gather_concat(void *, const char *, int, int, void *);
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extern void lammps_gather_subset(void *, const char *, int, int, int, int *, void *);
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extern void lammps_scatter(void *, const char *, int, int, void *);
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extern void lammps_scatter_subset(void *, const char *, int, int, int, int *, void *);
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extern int lammps_create_atoms(void *handle, int n, const int *id, const int *type,
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const double *x, const double *v, const int *image, int bexpand);
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/*
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extern int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */
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extern int lammps_find_pair_neighlist(void *, const char *, int, int, int);
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extern int lammps_find_fix_neighlist(void *, const char *, int);
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extern int lammps_find_compute_neighlist(void *, const char *, int);
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extern int lammps_request_single_neighlist(void *, const char *, int, double);
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extern int lammps_neighlist_num_elements(void *, int);
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extern void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** );
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extern int lammps_version(void *handle);
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extern void lammps_get_os_info(char *buffer, int buf_size);
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extern int lammps_config_has_mpi_support();
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extern int lammps_config_has_gzip_support();
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extern int lammps_config_has_png_support();
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extern int lammps_config_has_jpeg_support();
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extern int lammps_config_has_ffmpeg_support();
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extern int lammps_config_has_curl_support();
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extern int lammps_config_has_exceptions();
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extern int lammps_config_has_package(const char *);
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extern int lammps_config_package_count();
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extern int lammps_config_package_name(int, char *, int);
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extern int lammps_config_accelerator(const char *, const char *, const char *);
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extern int lammps_has_gpu_device();
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extern void lammps_get_gpu_device_info(char *buffer, int buf_size);
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extern int lammps_has_style(void *, const char *, const char *);
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extern int lammps_style_count(void *, const char *);
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extern int lammps_style_name(void *, const char *, int, char *buffer, int buf_size);
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extern int lammps_has_id(void *, const char *, const char *);
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extern int lammps_id_count(void *, const char *);
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extern int lammps_id_name(void *, const char *, int, char *buffer, int buf_size);
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extern int lammps_plugin_count();
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extern int lammps_plugin_name(int, char *, char *, int);
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/*
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* Have not found a good way to map these functions in a general way.
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* So some individual customization for the specific use case and compilation is needed.
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*
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extern int lammps_encode_image_flags(int ix, int iy, int iz);
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extern void lammps_decode_image_flags(int image, int *flags);
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extern int64_t lammps_encode_image_flags(int ix, int iy, int iz);
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extern void lammps_decode_image_flags(int64_t image, int *flags);
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* Supporting the fix external callback mechanism will require extra code specific to the application.
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typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
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extern void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr, void *ptr);
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* these two functions can only be used from the callback, so we don't support them either
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extern void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng);
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extern void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double **virial);
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*/
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extern double **lammps_fix_external_get_force(void *handle, const char *id);
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extern void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng);
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extern void lammps_fix_external_set_virial_global(void *handle, const char *id, double *virial);
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extern void lammps_fix_external_set_vector_length(void *handle, const char *id, int len);
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extern void lammps_fix_external_set_vector(void *handle, const char *id, int idx, double val);
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extern void lammps_flush_buffers(void *ptr);
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extern void lammps_free(void *ptr);
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extern int lammps_is_running(void *handle);
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extern void lammps_force_timeout(void *handle);
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extern int lammps_has_error(void *handle);
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extern int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
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extern int lammps_set_show_error(void *handle, const int flag);
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extern int lammps_python_api_version();
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%}
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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 src/library.h,
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* python/lammps/constants.py, and fortran/lammps.f90 */
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enum _LMP_DATATYPE_CONST {
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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 src/library.h,
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* python/lammps/constants.py, and fortran/lammps.f90 */
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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 src/library.h,
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* python/lammps/constants.py, and fortran/lammps.f90 */
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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 src/library.h,
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* python/lammps/constants.py, and fortran/lammps.f90 */
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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 src/library.h,
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* python/lammps/constants.py, and fortran/lammps.f90 */
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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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/*
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extern void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr);
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*/
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extern void *lammps_open_no_mpi(int argc, char **argv, void **ptr);
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extern void *lammps_open_fortran(int argc, char **argv, int f_comm);
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extern void lammps_close(void *handle);
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extern void lammps_mpi_init();
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extern void lammps_mpi_finalize();
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extern void lammps_kokkos_finalize();
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extern void lammps_python_finalize();
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extern void lammps_plugin_finalize();
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extern void lammps_error(void *handle, int error_type, const char *error_text);
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extern char *lammps_expand(void *handle, const char *line);
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extern void lammps_file(void *handle, const char *file);
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extern char *lammps_command(void *handle, const char *cmd);
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extern void lammps_commands_list(void *handle, int ncmd, const char **cmds);
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extern void lammps_commands_string(void *handle, const char *str);
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extern double lammps_get_natoms(void *handle);
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extern double lammps_get_thermo(void *handle, const char *keyword);
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extern void *lammps_last_thermo(void *handle, const char *what, int index);
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extern 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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extern void lammps_reset_box(void *handle, double *boxlo, double *boxhi,
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double xy, double yz, double xz);
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extern void lammps_memory_usage(void *handle, double *meminfo);
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extern int lammps_get_mpi_comm(void *handle);
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extern int lammps_extract_setting(void *handle, const char *keyword);
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extern int lammps_extract_global_datatype(void *handle, const char *name);
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extern void *lammps_extract_global(void *handle, const char *name);
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extern int lammps_extract_pair_dimension(void *handle, const char *name);
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extern void *lammps_extract_pair(void *handle, const char *name);
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extern int lammps_map_atom(void *handle, const void *id);
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extern int lammps_extract_atom_datatype(void *handle, const char *name);
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extern int lammps_extract_atom_size(void *handle, const char *name, int type);
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extern void *lammps_extract_atom(void *handle, const char *name);
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extern void *lammps_extract_compute(void *handle, const char *id, int, int);
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extern void *lammps_extract_fix(void *handle, const char *, int, int, int, int);
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extern void *lammps_extract_variable(void *handle, const char *, const char *);
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extern int lammps_extract_variable_datatype(void *handle, const char *name);
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extern int lammps_set_variable(void *, const char *, const char *);
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extern int lammps_set_string_variable(void *, const char *, const char *);
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extern int lammps_set_internal_variable(void *, const char *, double);
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extern int lammps_variable_info(void *handle, int idx, char *buf, int bufsize);
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extern double lammps_eval(void *handle, const char *expr);
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extern void lammps_clearstep_compute(void *handle);
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extern void lammps_addstep_compute(void *handle, void *nstep);
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extern void lammps_addstep_compute_all(void *handle, void *nstep);
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extern void lammps_gather_atoms(void *, const char *, int, int, void *);
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extern void lammps_gather_atoms_concat(void *, const char *, int, int, void *);
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extern void lammps_gather_atoms_subset(void *, const char *, int, int, int, int *, void *);
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extern void lammps_scatter_atoms(void *, const char *, int, int, void *);
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extern void lammps_scatter_atoms_subset(void *, const char *, int, int, int, int *, void *);
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extern void lammps_gather_bonds(void *handle, void *data);
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extern void lammps_gather_angles(void *handle, void *data);
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extern void lammps_gather_dihedrals(void *handle, void *data);
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extern void lammps_gather_impropers(void *handle, void *data);
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extern void lammps_gather(void *, const char *, int, int, void *);
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extern void lammps_gather_concat(void *, const char *, int, int, void *);
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extern void lammps_gather_subset(void *, const char *, int, int, int, int *, void *);
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extern void lammps_scatter(void *, const char *, int, int, void *);
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extern void lammps_scatter_subset(void *, const char *, int, int, int, int *, void *);
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extern int lammps_create_atoms(void *handle, int n, const int *id, const int *type,
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const double *x, const double *v, const int *image, int bexpand);
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/*
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extern int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */
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extern int lammps_find_pair_neighlist(void*, const char *, int, int, int);
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extern int lammps_find_fix_neighlist(void*, const char *, int);
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extern int lammps_find_compute_neighlist(void*, const char *, int);
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extern int lammps_request_single_neighlist(void *, const char *, int, double);
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extern int lammps_neighlist_num_elements(void*, int);
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extern void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** );
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extern int lammps_version(void *handle);
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extern void lammps_get_os_info(char *buffer, int buf_size);
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extern int lammps_config_has_mpi_support();
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extern int lammps_config_has_gzip_support();
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extern int lammps_config_has_png_support();
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extern int lammps_config_has_jpeg_support();
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extern int lammps_config_has_ffmpeg_support();
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extern int lammps_config_has_curl_support();
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extern int lammps_config_has_exceptions();
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extern int lammps_config_has_package(const char *);
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extern int lammps_config_package_count();
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extern int lammps_config_package_name(int, char *, int);
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extern int lammps_config_accelerator(const char *, const char *, const char *);
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extern int lammps_has_gpu_device();
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extern void lammps_get_gpu_device_info(char *buffer, int buf_size);
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extern int lammps_has_style(void *, const char *, const char *);
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extern int lammps_style_count(void *, const char *);
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extern int lammps_style_name(void *, const char *, int, char *buffer, int buf_size);
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extern int lammps_has_id(void *, const char *, const char *);
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extern int lammps_id_count(void *, const char *);
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extern int lammps_id_name(void *, const char *, int, char *buffer, int buf_size);
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extern int lammps_plugin_count();
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extern int lammps_plugin_name(int, char *, char *, int);
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/*
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* Have not found a good way to map these functions in a general way.
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* So some individual customization for the specific use case and compilation is needed.
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*
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extern int lammps_encode_image_flags(int ix, int iy, int iz);
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extern void lammps_decode_image_flags(int image, int *flags);
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extern int64_t lammps_encode_image_flags(int ix, int iy, int iz);
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extern void lammps_decode_image_flags(int64_t image, int *flags);
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* Supporting the fix external callback mechanism will require extra code specific to the application.
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typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
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extern void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr, void *ptr);
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* these two functions can only be used from the callback, so we don't support them either
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extern void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng);
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extern void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double **virial);
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*/
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extern double **lammps_fix_external_get_force(void *handle, const char *id);
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extern void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng);
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extern void lammps_fix_external_set_virial_global(void *handle, const char *id, double *virial);
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extern void lammps_fix_external_set_vector_length(void *handle, const char *id, int len);
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extern void lammps_fix_external_set_vector(void *handle, const char *id, int idx, double val);
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extern void lammps_flush_buffers(void *ptr);
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extern void lammps_free(void *ptr);
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extern int lammps_is_running(void *handle);
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extern void lammps_force_timeout(void *handle);
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extern int lammps_has_error(void *handle);
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extern int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
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extern int lammps_set_show_error(void *handle, const int flag);
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extern int lammps_python_api_version();
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/* last revised on 3 October 2022 */
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