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update Swig interface definition file with added APIs. reorder to match library.h.

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This commit is contained in:
Axel Kohlmeyer
2021-05-06 20:50:21 -04:00
parent b392b63224
commit b36cf85c31
1 changed files with 123 additions and 114 deletions
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237
tools/swig/lammps.i
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@ -34,7 +34,7 @@ enum _LMP_DATATYPE_CONST {
/** Style constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps.py */
* Must be kept in sync with the equivalent constants in lammps/constants.py */
enum _LMP_STYLE_CONST {
LMP_STYLE_GLOBAL=0, /*!< return global data */
@ -44,7 +44,7 @@ enum _LMP_STYLE_CONST {
/** Type and size constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps.py */
* Must be kept in sync with the equivalent constants in lammps/constants.py */
enum _LMP_TYPE_CONST {
LMP_TYPE_SCALAR=0, /*!< return scalar */
@ -58,20 +58,15 @@ enum _LMP_TYPE_CONST {
/*
extern void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr);
*/
extern void *lammps_open_no_mpi(int argc, char **argv, void **ptr);
extern void *lammps_open_fortran(int argc, char **argv, int f_comm);
extern void lammps_close(void *handle);
extern void lammps_mpi_init();
extern void lammps_mpi_finalize();
extern void lammps_free(void *ptr);
extern void lammps_file(void *handle, const char *file);
extern char *lammps_command(void *handle, const char *cmd);
extern void lammps_commands_list(void *handle, int ncmd, const char **cmds);
extern void lammps_commands_string(void *handle, const char *str);
extern int lammps_version(void *handle);
extern void lammps_get_os_info(char *buffer, int buf_size);
extern void lammps_memory_usage(void *handle, double *meminfo);
extern int lammps_get_mpi_comm(void *handle);
extern void *lammps_open_no_mpi(int argc, char **argv, void **ptr);
extern void *lammps_open_fortran(int argc, char **argv, int f_comm);
extern void lammps_close(void *handle);
extern void lammps_mpi_init();
extern void lammps_mpi_finalize();
extern void lammps_file(void *handle, const char *file);
extern char *lammps_command(void *handle, const char *cmd);
extern void lammps_commands_list(void *handle, int ncmd, const char **cmds);
extern void lammps_commands_string(void *handle, const char *str);
extern double lammps_get_natoms(void *handle);
extern double lammps_get_thermo(void *handle, const char *keyword);
extern void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
@ -79,49 +74,56 @@ extern void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
int *pflags, int *boxflag);
extern void lammps_reset_box(void *handle, double *boxlo, double *boxhi,
double xy, double yz, double xz);
extern void lammps_memory_usage(void *handle, double *meminfo);
extern int lammps_get_mpi_comm(void *handle);
extern int lammps_extract_setting(void *handle, const char *keyword);
extern int lammps_extract_global_datatype(void *handle, const char *name);
extern void *lammps_extract_global(void *handle, const char *name);
extern int lammps_extract_atom_datatype(void *handle, const char *name);
extern void *lammps_extract_atom(void *handle, const char *name);
extern int lammps_extract_global_datatype(void *handle, const char *name);
extern int lammps_extract_atom_datatype(void *handle, const char *name);
extern void *lammps_extract_compute(void *handle, char *id, int, int);
extern void *lammps_extract_fix(void *handle, char *, int, int, int, int);
extern void *lammps_extract_variable(void *handle, char *, char *);
extern int lammps_set_variable(void *, char *, char *);
extern void lammps_gather_atoms(void *, char *, int, int, void *);
extern void lammps_gather_atoms_concat(void *, char *, int, int, void *);
extern void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_scatter_atoms(void *, char *, int, int, void *);
extern void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_gather(void *, char *, int, int, void *);
extern void lammps_gather_concat(void *, char *, int, int, void *);
extern void lammps_gather_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_scatter(void *, char *, int, int, void *);
extern void lammps_scatter_subset(void *, char *, int, int, int, int *, void *);
extern int lammps_create_atoms(void *handle, int n, int *id, int *type,
double *x, double *v, int *image, int bexpand);
/*
extern int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */
extern void *lammps_extract_compute(void *handle, char *id, int, int);
extern void *lammps_extract_fix(void *handle, char *, int, int, int, int);
extern void *lammps_extract_variable(void *handle, char *, char *);
extern int lammps_set_variable(void *, char *, char *);
extern void lammps_gather(void *, char *, int, int, void *);
extern void lammps_gather_concat(void *, char *, int, int, void *);
extern void lammps_gather_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_scatter(void *, char *, int, int, void *);
extern void lammps_scatter_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_gather_atoms(void *, char *, int, int, void *);
extern void lammps_gather_atoms_concat(void *, char *, int, int, void *);
extern void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_scatter_atoms(void *, char *, int, int, void *);
extern void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
extern int lammps_config_has_mpi_support();
extern int lammps_config_has_package(const char *);
extern int lammps_config_package_count();
extern int lammps_config_package_name(int, char *, int);
extern int lammps_config_has_gzip_support();
extern int lammps_config_has_png_support();
extern int lammps_config_has_jpeg_support();
extern int lammps_config_has_ffmpeg_support();
extern int lammps_config_has_exceptions();
extern int lammps_has_style(void *, const char *, const char *);
extern int lammps_style_count(void *, const char *);
extern int lammps_style_name(void *, const char *, int, char *buffer, int buf_size);
extern int lammps_has_id(void *, const char *, const char *);
extern int lammps_id_count(void *, const char *);
extern int lammps_id_name(void *, const char *, int, char *buffer, int buf_size);
extern int lammps_find_pair_neighlist(void*, char *, int, int, int);
extern int lammps_find_fix_neighlist(void*, char *, int);
extern int lammps_find_compute_neighlist(void*, char *, int);
extern int lammps_neighlist_num_elements(void*, int);
extern void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** );
extern int lammps_find_pair_neighlist(void*, char *, int, int, int);
extern int lammps_find_fix_neighlist(void*, char *, int);
extern int lammps_find_compute_neighlist(void*, char *, int);
extern int lammps_neighlist_num_elements(void*, int);
extern void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** );
extern int lammps_version(void *handle);
extern void lammps_get_os_info(char *buffer, int buf_size);
extern int lammps_config_has_mpi_support();
extern int lammps_config_has_gzip_support();
extern int lammps_config_has_png_support();
extern int lammps_config_has_jpeg_support();
extern int lammps_config_has_ffmpeg_support();
extern int lammps_config_has_exceptions();
extern int lammps_config_has_package(const char *);
extern int lammps_config_package_count();
extern int lammps_config_package_name(int, char *, int);
extern int lammps_config_accelerator(const char *, const char *, const char *);
extern int lammps_has_style(void *, const char *, const char *);
extern int lammps_style_count(void *, const char *);
extern int lammps_style_name(void *, const char *, int, char *buffer, int buf_size);
extern int lammps_has_id(void *, const char *, const char *);
extern int lammps_id_count(void *, const char *);
extern int lammps_id_name(void *, const char *, int, char *buffer, int buf_size);
extern int lammps_plugin_count();
extern int lammps_plugin_name(int, char *, char *, int);
/*
extern int lammps_encode_image_flags(int ix, int iy, int iz);
extern void lammps_decode_image_flags(int image, int *flags);
@ -133,10 +135,11 @@ extern void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, v
extern void lammps_fix_external_set_energy_global(void *, char *, double);
extern void lammps_fix_external_set_virial_global(void *, char *, double *);
*/
extern int lammps_is_running(void *handle);
extern void lammps_force_timeout(void *handle);
extern int lammps_has_error(void *handle);
extern int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
extern void lammps_free(void *ptr);
extern int lammps_is_running(void *handle);
extern void lammps_force_timeout(void *handle);
extern int lammps_has_error(void *handle);
extern int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
%}
enum _LMP_DATATYPE_CONST {
@ -151,7 +154,7 @@ enum _LMP_DATATYPE_CONST {
/** Style constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps.py */
* Must be kept in sync with the equivalent constants in lammps/constants.py */
enum _LMP_STYLE_CONST {
LMP_STYLE_GLOBAL=0, /*!< return global data */
@ -161,7 +164,7 @@ enum _LMP_STYLE_CONST {
/** Type and size constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps.py */
* Must be kept in sync with the equivalent constants in lammps/constants.py */
enum _LMP_TYPE_CONST {
LMP_TYPE_SCALAR=0, /*!< return scalar */
@ -172,21 +175,18 @@ enum _LMP_TYPE_CONST {
LMP_SIZE_COLS =5 /*!< return number of columns */
};
/* extern void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr); */
extern void *lammps_open_no_mpi(int argc, char **argv, void **ptr);
extern void *lammps_open_fortran(int argc, char **argv, int f_comm);
extern void lammps_close(void *handle);
extern void lammps_mpi_init();
extern void lammps_mpi_finalize();
extern void lammps_free(void *ptr);
extern void lammps_file(void *handle, const char *file);
extern char *lammps_command(void *handle, const char *cmd);
extern void lammps_commands_list(void *handle, int ncmd, const char **cmds);
extern void lammps_commands_string(void *handle, const char *str);
extern int lammps_version(void *handle);
extern void lammps_get_os_info(char *buffer, int buf_size);
extern void lammps_memory_usage(void *handle, double *meminfo);
extern int lammps_get_mpi_comm(void *handle);
/*
extern void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr);
*/
extern void *lammps_open_no_mpi(int argc, char **argv, void **ptr);
extern void *lammps_open_fortran(int argc, char **argv, int f_comm);
extern void lammps_close(void *handle);
extern void lammps_mpi_init();
extern void lammps_mpi_finalize();
extern void lammps_file(void *handle, const char *file);
extern char *lammps_command(void *handle, const char *cmd);
extern void lammps_commands_list(void *handle, int ncmd, const char **cmds);
extern void lammps_commands_string(void *handle, const char *str);
extern double lammps_get_natoms(void *handle);
extern double lammps_get_thermo(void *handle, const char *keyword);
extern void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
@ -194,49 +194,56 @@ extern void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
int *pflags, int *boxflag);
extern void lammps_reset_box(void *handle, double *boxlo, double *boxhi,
double xy, double yz, double xz);
extern void lammps_memory_usage(void *handle, double *meminfo);
extern int lammps_get_mpi_comm(void *handle);
extern int lammps_extract_setting(void *handle, const char *keyword);
extern int lammps_extract_global_datatype(void *handle, const char *name);
extern void *lammps_extract_global(void *handle, const char *name);
extern int lammps_extract_atom_datatype(void *handle, const char *name);
extern void *lammps_extract_atom(void *handle, const char *name);
extern int lammps_extract_global_datatype(void *handle, const char *name);
extern int lammps_extract_atom_datatype(void *handle, const char *name);
extern void *lammps_extract_compute(void *handle, char *id, int, int);
extern void *lammps_extract_fix(void *handle, char *, int, int, int, int);
extern void *lammps_extract_variable(void *handle, char *, char *);
extern int lammps_set_variable(void *, char *, char *);
extern void lammps_gather_atoms(void *, char *, int, int, void *);
extern void lammps_gather_atoms_concat(void *, char *, int, int, void *);
extern void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_scatter_atoms(void *, char *, int, int, void *);
extern void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_gather(void *, char *, int, int, void *);
extern void lammps_gather_concat(void *, char *, int, int, void *);
extern void lammps_gather_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_scatter(void *, char *, int, int, void *);
extern void lammps_scatter_subset(void *, char *, int, int, int, int *, void *);
extern int lammps_create_atoms(void *handle, int n, int *id, int *type,
double *x, double *v, int *image, int bexpand);
/*
extern int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */
extern void *lammps_extract_compute(void *handle, char *id, int, int);
extern void *lammps_extract_fix(void *handle, char *, int, int, int, int);
extern void *lammps_extract_variable(void *handle, char *, char *);
extern int lammps_set_variable(void *, char *, char *);
extern void lammps_gather(void *, char *, int, int, void *);
extern void lammps_gather_concat(void *, char *, int, int, void *);
extern void lammps_gather_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_scatter(void *, char *, int, int, void *);
extern void lammps_scatter_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_gather_atoms(void *, char *, int, int, void *);
extern void lammps_gather_atoms_concat(void *, char *, int, int, void *);
extern void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
extern void lammps_scatter_atoms(void *, char *, int, int, void *);
extern void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
extern int lammps_config_has_mpi_support();
extern int lammps_config_has_package(const char *);
extern int lammps_config_package_count();
extern int lammps_config_package_name(int, char *, int);
extern int lammps_config_has_gzip_support();
extern int lammps_config_has_png_support();
extern int lammps_config_has_jpeg_support();
extern int lammps_config_has_ffmpeg_support();
extern int lammps_config_has_exceptions();
extern int lammps_has_style(void *, const char *, const char *);
extern int lammps_style_count(void *, const char *);
extern int lammps_style_name(void *, const char *, int, char *buffer, int buf_size);
extern int lammps_has_id(void *, const char *, const char *);
extern int lammps_id_count(void *, const char *);
extern int lammps_id_name(void *, const char *, int, char *buffer, int buf_size);
extern int lammps_find_pair_neighlist(void*, char *, int, int, int);
extern int lammps_find_fix_neighlist(void*, char *, int);
extern int lammps_find_compute_neighlist(void*, char *, int);
extern int lammps_neighlist_num_elements(void*, int);
extern void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** );
extern int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */
extern int lammps_find_pair_neighlist(void*, char *, int, int, int);
extern int lammps_find_fix_neighlist(void*, char *, int);
extern int lammps_find_compute_neighlist(void*, char *, int);
extern int lammps_neighlist_num_elements(void*, int);
extern void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** );
extern int lammps_version(void *handle);
extern void lammps_get_os_info(char *buffer, int buf_size);
extern int lammps_config_has_mpi_support();
extern int lammps_config_has_gzip_support();
extern int lammps_config_has_png_support();
extern int lammps_config_has_jpeg_support();
extern int lammps_config_has_ffmpeg_support();
extern int lammps_config_has_exceptions();
extern int lammps_config_has_package(const char *);
extern int lammps_config_package_count();
extern int lammps_config_package_name(int, char *, int);
extern int lammps_config_accelerator(const char *, const char *, const char *);
extern int lammps_has_style(void *, const char *, const char *);
extern int lammps_style_count(void *, const char *);
extern int lammps_style_name(void *, const char *, int, char *buffer, int buf_size);
extern int lammps_has_id(void *, const char *, const char *);
extern int lammps_id_count(void *, const char *);
extern int lammps_id_name(void *, const char *, int, char *buffer, int buf_size);
extern int lammps_plugin_count();
extern int lammps_plugin_name(int, char *, char *, int);
/*
extern int lammps_encode_image_flags(int ix, int iy, int iz);
extern void lammps_decode_image_flags(int image, int *flags);
@ -248,8 +255,10 @@ extern void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, v
extern void lammps_fix_external_set_energy_global(void *, char *, double);
extern void lammps_fix_external_set_virial_global(void *, char *, double *);
*/
extern int lammps_is_running(void *handle);
extern void lammps_force_timeout(void *handle);
extern int lammps_has_error(void *handle);
extern int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
extern void lammps_free(void *ptr);
extern int lammps_is_running(void *handle);
extern void lammps_force_timeout(void *handle);
extern int lammps_has_error(void *handle);
extern int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
/* last revised for LAMMPS 8 April 2021 */