From b36cf85c31e961c8e585a4be535abdb260f8814f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 6 May 2021 20:50:21 -0400 Subject: [PATCH] update Swig interface definition file with added APIs. reorder to match library.h. --- tools/swig/lammps.i | 237 +++++++++++++++++++++++--------------------- 1 file changed, 123 insertions(+), 114 deletions(-) diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i index e28240b8ef..986fd5cad3 100644 --- a/tools/swig/lammps.i +++ b/tools/swig/lammps.i @@ -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 */