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update swig interface file for recent changes to the library interface

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Axel Kohlmeyer 2022-10-03 09:22:02 -04:00
parent dc5324c1db
commit f474b67c7c
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1 changed files with 135 additions and 48 deletions
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tools/swig/lammps.i
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@ -22,37 +22,69 @@
%{
/** Data type constants for extracting data from atoms, computes and fixes
*
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_DATATYPE_CONST {
LAMMPS_INT = 0, /*!< 32-bit integer (array) */
LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */
LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */
LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */
LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */
LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */
LAMMPS_STRING = 6 /*!< C-String */
LAMMPS_INT = 0, /*!< 32-bit integer (array) */
LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */
LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */
LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */
LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */
LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */
LAMMPS_STRING = 6 /*!< C-String */
};
/** Style constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps/constants.py */
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_STYLE_CONST {
LMP_STYLE_GLOBAL=0, /*!< return global data */
LMP_STYLE_ATOM =1, /*!< return per-atom data */
LMP_STYLE_LOCAL =2 /*!< return local data */
LMP_STYLE_GLOBAL = 0, /*!< return global data */
LMP_STYLE_ATOM = 1, /*!< return per-atom data */
LMP_STYLE_LOCAL = 2 /*!< return local data */
};
/** Type and size constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps/constants.py */
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_TYPE_CONST {
LMP_TYPE_SCALAR=0, /*!< return scalar */
LMP_TYPE_VECTOR=1, /*!< return vector */
LMP_TYPE_ARRAY =2, /*!< return array */
LMP_SIZE_VECTOR=3, /*!< return length of vector */
LMP_SIZE_ROWS =4, /*!< return number of rows */
LMP_SIZE_COLS =5 /*!< return number of columns */
LMP_TYPE_SCALAR = 0, /*!< return scalar */
LMP_TYPE_VECTOR = 1, /*!< return vector */
LMP_TYPE_ARRAY = 2, /*!< return array */
LMP_SIZE_VECTOR = 3, /*!< return length of vector */
LMP_SIZE_ROWS = 4, /*!< return number of rows */
LMP_SIZE_COLS = 5 /*!< return number of columns */
};
/** Error codes to select the suitable function in the Error class
*
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_ERROR_CONST {
LMP_ERROR_WARNING = 0, /*!< call Error::warning() */
LMP_ERROR_ONE = 1, /*!< called from one MPI rank */
LMP_ERROR_ALL = 2, /*!< called from all MPI ranks */
LMP_ERROR_WORLD = 4, /*!< error on Comm::world */
LMP_ERROR_UNIVERSE = 8 /*!< error on Comm::universe */
};
/** Variable style constants for extracting data from variables.
*
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_VAR_CONST {
LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */
LMP_VAR_ATOM = 1, /*!< compatible with atom-style variables */
LMP_VAR_VECTOR = 2, /*!< compatible with vector-style variables */
LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */
};
/*
@ -65,10 +97,13 @@ extern void lammps_mpi_init();
extern void lammps_mpi_finalize();
extern void lammps_kokkos_finalize();
extern void lammps_python_finalize();
extern void lammps_error(void *handle, int error_type, const char *error_text);
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,
@ -81,12 +116,16 @@ 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 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_extract_variable_datatype(void *handle, const char *name);
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 *);
@ -107,6 +146,7 @@ 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();
@ -151,46 +191,79 @@ extern void lammps_fix_external_set_virial_global(void *handle, const char *id
extern void lammps_fix_external_set_vector_length(void *handle, const char *id, int len);
extern void lammps_fix_external_set_vector(void *handle, const char *id, int idx, double val);
extern void lammps_flush_buffers(void *ptr);
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);
extern int lammps_python_api_version();
extern void lammps_flush_buffers(void *ptr);
%}
/** Data type constants for extracting data from atoms, computes and fixes
*
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_DATATYPE_CONST {
LAMMPS_INT = 0, /*!< 32-bit integer (array) */
LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */
LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */
LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */
LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */
LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */
LAMMPS_STRING = 6 /*!< C-String */
LAMMPS_INT = 0, /*!< 32-bit integer (array) */
LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */
LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */
LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */
LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */
LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */
LAMMPS_STRING = 6 /*!< C-String */
};
/** Style constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps/constants.py */
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_STYLE_CONST {
LMP_STYLE_GLOBAL=0, /*!< return global data */
LMP_STYLE_ATOM =1, /*!< return per-atom data */
LMP_STYLE_LOCAL =2 /*!< return local data */
LMP_STYLE_GLOBAL = 0, /*!< return global data */
LMP_STYLE_ATOM = 1, /*!< return per-atom data */
LMP_STYLE_LOCAL = 2 /*!< return local data */
};
/** Type and size constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps/constants.py */
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_TYPE_CONST {
LMP_TYPE_SCALAR=0, /*!< return scalar */
LMP_TYPE_VECTOR=1, /*!< return vector */
LMP_TYPE_ARRAY =2, /*!< return array */
LMP_SIZE_VECTOR=3, /*!< return length of vector */
LMP_SIZE_ROWS =4, /*!< return number of rows */
LMP_SIZE_COLS =5 /*!< return number of columns */
LMP_TYPE_SCALAR = 0, /*!< return scalar */
LMP_TYPE_VECTOR = 1, /*!< return vector */
LMP_TYPE_ARRAY = 2, /*!< return array */
LMP_SIZE_VECTOR = 3, /*!< return length of vector */
LMP_SIZE_ROWS = 4, /*!< return number of rows */
LMP_SIZE_COLS = 5 /*!< return number of columns */
};
/** Error codes to select the suitable function in the Error class
*
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_ERROR_CONST {
LMP_ERROR_WARNING = 0, /*!< call Error::warning() */
LMP_ERROR_ONE = 1, /*!< called from one MPI rank */
LMP_ERROR_ALL = 2, /*!< called from all MPI ranks */
LMP_ERROR_WORLD = 4, /*!< error on Comm::world */
LMP_ERROR_UNIVERSE = 8 /*!< error on Comm::universe */
};
/** Variable style constants for extracting data from variables.
*
* Must be kept in sync with the equivalent constants in src/library.h,
* python/lammps/constants.py, and fortran/lammps.f90 */
enum _LMP_VAR_CONST {
LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */
LMP_VAR_ATOM = 1, /*!< compatible with atom-style variables */
LMP_VAR_VECTOR = 2, /*!< compatible with vector-style variables */
LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */
};
/*
@ -203,10 +276,13 @@ extern void lammps_mpi_init();
extern void lammps_mpi_finalize();
extern void lammps_kokkos_finalize();
extern void lammps_python_finalize();
extern void lammps_error(void *handle, int error_type, const char *error_text);
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,
@ -219,12 +295,16 @@ 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 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_extract_variable_datatype(void *handle, const char *name);
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 *);
@ -245,6 +325,7 @@ 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();
@ -268,14 +349,20 @@ extern int lammps_id_name(void *, const char *, int, char *buffer, int buf_si
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);
extern int64_t lammps_encode_image_flags(int ix, int iy, int iz);
extern void lammps_decode_image_flags(int64_t image, int *flags);
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
extern void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr, void *ptr);
extern void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng);
extern void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double **virial);
* Have not found a good way to map these functions in a general way.
* So some individual customization for the specific use case and compilation is needed.
*
extern int lammps_encode_image_flags(int ix, int iy, int iz);
extern void lammps_decode_image_flags(int image, int *flags);
extern int64_t lammps_encode_image_flags(int ix, int iy, int iz);
extern void lammps_decode_image_flags(int64_t image, int *flags);
* Supporting the fix external callback mechanism will require extra code specific to the application.
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
extern void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr, void *ptr);
* these two functions can only be used from the callback, so we don't support them either
extern void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng);
extern void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double **virial);
*/
extern double **lammps_fix_external_get_force(void *handle, const char *id);
extern void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng);
@ -283,12 +370,12 @@ extern void lammps_fix_external_set_virial_global(void *handle, const char *id
extern void lammps_fix_external_set_vector_length(void *handle, const char *id, int len);
extern void lammps_fix_external_set_vector(void *handle, const char *id, int idx, double val);
extern void lammps_flush_buffers(void *ptr);
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);
extern int lammps_python_api_version();
extern void lammps_flush_buffers(void *ptr);
/* last revised on 4 February 2022 */
/* last revised on 3 October 2022 */