Update from master
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Stan Gerald Moore
130
src/library.h
130
src/library.h
@ -1,6 +1,6 @@
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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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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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@ -24,9 +24,7 @@
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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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#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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@ -37,44 +35,44 @@
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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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#include <inttypes.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 lammps.py */
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* Must be kept in sync with the equivalent constants in lammps/constants.py */
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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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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 lammps.py */
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* Must be kept in sync with the equivalent constants in lammps/constants.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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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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* Must be kept in sync with the equivalent constants in lammps/constants.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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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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@ -92,21 +90,21 @@ 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_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_mpi_init();
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void lammps_mpi_finalize();
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void lammps_kokkos_finalize();
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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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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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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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@ -115,17 +113,15 @@ void lammps_commands_string(void *handle, const char *str);
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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_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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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_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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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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@ -133,16 +129,16 @@ void *lammps_extract_global(void *handle, const char *name);
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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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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, 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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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_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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@ -150,39 +146,44 @@ int lammps_set_variable(void *, char *, char *);
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void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data);
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void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data);
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void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data);
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void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids,
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void *data);
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void lammps_scatter_atoms(void *handle, char *name, int type, int count, void *data);
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void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data);
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void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids,
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void *data);
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void lammps_gather(void *handle, char *name, int type, int count, void *data);
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void lammps_gather_concat(void *handle, char *name, int type, int count, void *data);
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void lammps_gather_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data);
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void lammps_gather_subset(void *handle, 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, char *name, int type, int count, void *data);
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void lammps_scatter_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data);
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void lammps_scatter_subset(void *handle, 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, int *id, int *type,
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double *x, double *v, int *image, int bexpand);
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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, int64_t *id, int *type,
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double *x, double *v, int64_t* image, int bexpand);
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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, char *style, int exact, int nsub, int request);
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int lammps_find_fix_neighlist(void *handle, char *id, int request);
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int lammps_find_compute_neighlist(void *handle, char *id, int request);
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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, int *numneigh, int **neighbors);
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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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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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@ -196,6 +197,10 @@ 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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@ -204,6 +209,9 @@ 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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@ -218,20 +226,20 @@ void lammps_decode_image_flags(int64_t image, int *flags);
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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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void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *);
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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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void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
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void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *);
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#else
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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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void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *);
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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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void lammps_free(void *ptr);
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int lammps_is_running(void *handle);
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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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