library.h File Reference

#include <stdint.h>

Go to the source code of this file.

Macros
#define	LAMMPS_SMALLBIG

Typedefs
typedef void(*	FixExternalFnPtr) (void *, int64_t, int, int *, double **, double **)

Enumerations
enum	_LMP_DATATYPE_CONST {   LAMMPS_NONE = -1 , LAMMPS_INT = 0 , LAMMPS_INT_2D = 1 , LAMMPS_DOUBLE = 2 ,   LAMMPS_DOUBLE_2D = 3 , LAMMPS_INT64 = 4 , LAMMPS_INT64_2D = 5 , LAMMPS_STRING = 6 }
	Data type constants for extracting data from atoms, computes and fixes. More...
enum	_LMP_STYLE_CONST { LMP_STYLE_GLOBAL = 0 , LMP_STYLE_ATOM = 1 , LMP_STYLE_LOCAL = 2 }
	Style constants for extracting data from computes and fixes. More...
enum	_LMP_TYPE_CONST {   LMP_TYPE_SCALAR = 0 , LMP_TYPE_VECTOR = 1 , LMP_TYPE_ARRAY = 2 , LMP_SIZE_VECTOR = 3 ,   LMP_SIZE_ROWS = 4 , LMP_SIZE_COLS = 5 }
	Type and size constants for extracting data from computes and fixes. More...
enum	_LMP_ERROR_CONST {   LMP_ERROR_WARNING = 0 , LMP_ERROR_ONE = 1 , LMP_ERROR_ALL = 2 , LMP_ERROR_WORLD = 4 ,   LMP_ERROR_UNIVERSE = 8 }
	Error codes to select the suitable function in the Error class. More...
enum	_LMP_VAR_CONST { LMP_VAR_EQUAL = 0 , LMP_VAR_ATOM = 1 , LMP_VAR_VECTOR = 2 , LMP_VAR_STRING = 3 }
	Variable style constants for extracting data from variables. More...

Functions
void *	lammps_open_no_mpi (int argc, char **argv, void **ptr)
void *	lammps_open_fortran (int argc, char **argv, int f_comm)
void	lammps_close (void *handle)
void	lammps_mpi_init ()
void	lammps_mpi_finalize ()
void	lammps_kokkos_finalize ()
void	lammps_python_finalize ()
void	lammps_error (void *handle, int error_type, const char *error_text)
void	lammps_file (void *handle, const char *file)
char *	lammps_command (void *handle, const char *cmd)
void	lammps_commands_list (void *handle, int ncmd, const char **cmds)
void	lammps_commands_string (void *handle, const char *str)
double	lammps_get_natoms (void *handle)
double	lammps_get_thermo (void *handle, const char *keyword)
void *	lammps_last_thermo (void *handle, const char *what, int index)
void	lammps_extract_box (void *handle, double *boxlo, double *boxhi, double *xy, double *yz, double *xz, int *pflags, int *boxflag)
void	lammps_reset_box (void *handle, double *boxlo, double *boxhi, double xy, double yz, double xz)
void	lammps_memory_usage (void *handle, double *meminfo)
int	lammps_get_mpi_comm (void *handle)
int	lammps_extract_setting (void *handle, const char *keyword)
int	lammps_extract_global_datatype (void *handle, const char *name)
void *	lammps_extract_global (void *handle, const char *name)
int	lammps_map_atom (void *handle, const void *id)
int	lammps_extract_atom_datatype (void *handle, const char *name)
void *	lammps_extract_atom (void *handle, const char *name)
void *	lammps_extract_compute (void *handle, const char *id, int style, int type)
void *	lammps_extract_fix (void *handle, const char *id, int style, int type, int nrow, int ncol)
void *	lammps_extract_variable (void *handle, const char *name, const char *group)
int	lammps_extract_variable_datatype (void *handle, const char *name)
int	lammps_set_variable (void *handle, const char *name, const char *str)
int	lammps_set_string_variable (void *handle, const char *name, const char *str)
int	lammps_set_internal_variable (void *handle, const char *name, double value)
int	lammps_variable_info (void *handle, int idx, char *buf, int bufsize)
void	lammps_gather_atoms (void *handle, const char *name, int type, int count, void *data)
void	lammps_gather_atoms_concat (void *handle, const char *name, int type, int count, void *data)
void	lammps_gather_atoms_subset (void *handle, const char *name, int type, int count, int ndata, int *ids, void *data)
void	lammps_scatter_atoms (void *handle, const char *name, int type, int count, void *data)
void	lammps_scatter_atoms_subset (void *handle, const char *name, int type, int count, int ndata, int *ids, void *data)
void	lammps_gather_bonds (void *handle, void *data)
void	lammps_gather_angles (void *handle, void *data)
void	lammps_gather_dihedrals (void *handle, void *data)
void	lammps_gather_impropers (void *handle, void *data)
void	lammps_gather (void *handle, const char *name, int type, int count, void *data)
void	lammps_gather_concat (void *handle, const char *name, int type, int count, void *data)
void	lammps_gather_subset (void *handle, const char *name, int type, int count, int ndata, int *ids, void *data)
void	lammps_scatter (void *handle, const char *name, int type, int count, void *data)
void	lammps_scatter_subset (void *handle, const char *name, int type, int count, int ndata, int *ids, void *data)
int	lammps_create_atoms (void *handle, int n, const int *id, const int *type, const double *x, const double *v, const int *image, int bexpand)
int	lammps_find_pair_neighlist (void *handle, const char *style, int exact, int nsub, int request)
int	lammps_find_fix_neighlist (void *handle, const char *id, int request)
int	lammps_find_compute_neighlist (void *handle, const char *id, int request)
int	lammps_neighlist_num_elements (void *handle, int idx)
void	lammps_neighlist_element_neighbors (void *handle, int idx, int element, int *iatom, int *numneigh, int **neighbors)
int	lammps_version (void *handle)
void	lammps_get_os_info (char *buffer, int buf_size)
int	lammps_config_has_mpi_support ()
int	lammps_config_has_gzip_support ()
int	lammps_config_has_png_support ()
int	lammps_config_has_jpeg_support ()
int	lammps_config_has_ffmpeg_support ()
int	lammps_config_has_exceptions ()
int	lammps_config_has_package (const char *)
int	lammps_config_package_count ()
int	lammps_config_package_name (int, char *, int)
int	lammps_config_accelerator (const char *, const char *, const char *)
int	lammps_has_gpu_device ()
void	lammps_get_gpu_device_info (char *buffer, int buf_size)
int	lammps_has_style (void *, const char *, const char *)
int	lammps_style_count (void *, const char *)
int	lammps_style_name (void *, const char *, int, char *, int)
int	lammps_has_id (void *, const char *, const char *)
int	lammps_id_count (void *, const char *)
int	lammps_id_name (void *, const char *, int, char *, int)
int	lammps_plugin_count ()
int	lammps_plugin_name (int, char *, char *, int)
int	lammps_encode_image_flags (int ix, int iy, int iz)
void	lammps_decode_image_flags (int image, int *flags)
void	lammps_set_fix_external_callback (void *handle, const char *id, FixExternalFnPtr funcptr, void *ptr)
double **	lammps_fix_external_get_force (void *handle, const char *id)
void	lammps_fix_external_set_energy_global (void *handle, const char *id, double eng)
void	lammps_fix_external_set_energy_peratom (void *handle, const char *id, double *eng)
void	lammps_fix_external_set_virial_global (void *handle, const char *id, double *virial)
void	lammps_fix_external_set_virial_peratom (void *handle, const char *id, double **virial)
void	lammps_fix_external_set_vector_length (void *handle, const char *id, int len)
void	lammps_fix_external_set_vector (void *handle, const char *id, int idx, double val)
void	lammps_flush_buffers (void *ptr)
void	lammps_free (void *ptr)
int	lammps_is_running (void *handle)
void	lammps_force_timeout (void *handle)
int	lammps_has_error (void *handle)
int	lammps_get_last_error_message (void *handle, char *buffer, int buf_size)
int	lammps_python_api_version ()

Macro Definition Documentation

LAMMPS_SMALLBIG

#define LAMMPS_SMALLBIG

Definition at line 29 of file library.h.

Typedef Documentation

FixExternalFnPtr

typedef void(* FixExternalFnPtr) (void *, int64_t, int, int *, double **, double **)

Definition at line 299 of file library.h.

Enumeration Type Documentation

_LMP_DATATYPE_CONST

enum _LMP_DATATYPE_CONST

Data type constants for extracting data from atoms, computes and fixes.

Must be kept in sync with the equivalent constants in python/lammps/constants.py, fortran/lammps.f90, tools/swig/lammps.i, src/lmptype.h, and examples/COUPLE/plugin/liblammpsplugin.h

Enumerator
LAMMPS_NONE	no data type assigned (yet)
LAMMPS_INT	32-bit integer (array)
LAMMPS_INT_2D	two-dimensional 32-bit integer array
LAMMPS_DOUBLE	64-bit double (array)
LAMMPS_DOUBLE_2D	two-dimensional 64-bit double array
LAMMPS_INT64	64-bit integer (array)
LAMMPS_INT64_2D	two-dimensional 64-bit integer array
LAMMPS_STRING	C-String

Definition at line 49 of file library.h.

                         {
  LAMMPS_NONE = -1,     
  LAMMPS_INT = 0,       
  LAMMPS_INT_2D = 1,    
  LAMMPS_DOUBLE = 2,    
  LAMMPS_DOUBLE_2D = 3, 
  LAMMPS_INT64 = 4,     
  LAMMPS_INT64_2D = 5,  
  LAMMPS_STRING = 6     
};

_LMP_ERROR_CONST

enum _LMP_ERROR_CONST

Error codes to select the suitable function in the Error class.

Must be kept in sync with the equivalent constants in python/lammps/constants.py, fortran/lammps.f90, tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h

Enumerator
LMP_ERROR_WARNING	call Error::warning()
LMP_ERROR_ONE	called from one MPI rank
LMP_ERROR_ALL	called from all MPI ranks
LMP_ERROR_WORLD	error on Comm::world
LMP_ERROR_UNIVERSE	error on Comm::universe

Definition at line 96 of file library.h.

                      {
  LMP_ERROR_WARNING = 0, 
  LMP_ERROR_ONE = 1,     
  LMP_ERROR_ALL = 2,     
  LMP_ERROR_WORLD = 4,   
  LMP_ERROR_UNIVERSE = 8 
};

_LMP_STYLE_CONST

enum _LMP_STYLE_CONST

Style constants for extracting data from computes and fixes.

Must be kept in sync with the equivalent constants in python/lammps/constants.py, fortran/lammps.f90, tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h

Enumerator
LMP_STYLE_GLOBAL	return global data
LMP_STYLE_ATOM	return per-atom data
LMP_STYLE_LOCAL	return local data

Definition at line 67 of file library.h.

                      {
  LMP_STYLE_GLOBAL = 0, 
  LMP_STYLE_ATOM = 1,   
  LMP_STYLE_LOCAL = 2   
};

_LMP_TYPE_CONST

enum _LMP_TYPE_CONST

Type and size constants for extracting data from computes and fixes.

Must be kept in sync with the equivalent constants in python/lammps/constants.py, fortran/lammps.f90, tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h

Enumerator
LMP_TYPE_SCALAR	return scalar
LMP_TYPE_VECTOR	return vector
LMP_TYPE_ARRAY	return array
LMP_SIZE_VECTOR	return length of vector
LMP_SIZE_ROWS	return number of rows
LMP_SIZE_COLS	return number of columns

Definition at line 80 of file library.h.

                     {
  LMP_TYPE_SCALAR = 0, 
  LMP_TYPE_VECTOR = 1, 
  LMP_TYPE_ARRAY = 2,  
  LMP_SIZE_VECTOR = 3, 
  LMP_SIZE_ROWS = 4,   
  LMP_SIZE_COLS = 5    
};

_LMP_VAR_CONST

enum _LMP_VAR_CONST

Variable style constants for extracting data from variables.

Must be kept in sync with the equivalent constants in python/lammps/constants.py, fortran/lammps.f90, tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h

Enumerator
LMP_VAR_EQUAL	compatible with equal-style variables
LMP_VAR_ATOM	compatible with atom-style variables
LMP_VAR_VECTOR	compatible with vector-style variables
LMP_VAR_STRING	return value will be a string (catch-all)

Definition at line 111 of file library.h.

                    {
  LMP_VAR_EQUAL = 0,  
  LMP_VAR_ATOM = 1,   
  LMP_VAR_VECTOR = 2, 
  LMP_VAR_STRING = 3  
};

Function Documentation

lammps_close()

void lammps_close

(

void *

handle

)

lammps_command()

char * lammps_command	(	void *	handle,
		const char *	cmd )

lammps_commands_list()

void lammps_commands_list	(	void *	handle,
		int	ncmd,
		const char **	cmds )

lammps_commands_string()

void lammps_commands_string	(	void *	handle,
		const char *	str )

lammps_config_accelerator()

int lammps_config_accelerator	(	const char *	,
		const char *	,
		const char *	)

lammps_config_has_exceptions()

int lammps_config_has_exceptions

(

)

lammps_config_has_ffmpeg_support()

int lammps_config_has_ffmpeg_support

(

)

lammps_config_has_gzip_support()

int lammps_config_has_gzip_support

(

)

lammps_config_has_jpeg_support()

int lammps_config_has_jpeg_support

(

)

lammps_config_has_mpi_support()

int lammps_config_has_mpi_support

(

)

lammps_config_has_package()

int lammps_config_has_package

(

const char *

)

lammps_config_has_png_support()

int lammps_config_has_png_support

(

)

lammps_config_package_count()

int lammps_config_package_count

(

)

lammps_config_package_name()

int lammps_config_package_name	(	int	,
		char *	,
		int	)

lammps_create_atoms()

int lammps_create_atoms	(	void *	handle,
		int	n,
		const int *	id,
		const int *	type,
		const double *	x,
		const double *	v,
		const int *	image,
		int	bexpand )

lammps_decode_image_flags()

void lammps_decode_image_flags	(	int	image,
		int *	flags )

lammps_encode_image_flags()

int lammps_encode_image_flags	(	int	ix,
		int	iy,
		int	iz )

lammps_error()

void lammps_error	(	void *	handle,
		int	error_type,
		const char *	error_text )

lammps_extract_atom()

void * lammps_extract_atom	(	void *	handle,
		const char *	name )

lammps_extract_atom_datatype()

int lammps_extract_atom_datatype	(	void *	handle,
		const char *	name )

lammps_extract_box()

void lammps_extract_box	(	void *	handle,
		double *	boxlo,
		double *	boxhi,
		double *	xy,
		double *	yz,
		double *	xz,
		int *	pflags,
		int *	boxflag )

lammps_extract_compute()

void * lammps_extract_compute	(	void *	handle,
		const char *	id,
		int	style,
		int	type )

lammps_extract_fix()

void * lammps_extract_fix	(	void *	handle,
		const char *	id,
		int	style,
		int	type,
		int	nrow,
		int	ncol )

lammps_extract_global()

void * lammps_extract_global	(	void *	handle,
		const char *	name )

lammps_extract_global_datatype()

int lammps_extract_global_datatype	(	void *	handle,
		const char *	name )

lammps_extract_setting()

int lammps_extract_setting	(	void *	handle,
		const char *	keyword )

lammps_extract_variable()

void * lammps_extract_variable	(	void *	handle,
		const char *	name,
		const char *	group )

lammps_extract_variable_datatype()

int lammps_extract_variable_datatype	(	void *	handle,
		const char *	name )

lammps_file()

void lammps_file	(	void *	handle,
		const char *	file )

lammps_find_compute_neighlist()

int lammps_find_compute_neighlist	(	void *	handle,
		const char *	id,
		int	request )

lammps_find_fix_neighlist()

int lammps_find_fix_neighlist	(	void *	handle,
		const char *	id,
		int	request )

lammps_find_pair_neighlist()

int lammps_find_pair_neighlist	(	void *	handle,
		const char *	style,
		int	exact,
		int	nsub,
		int	request )

lammps_fix_external_get_force()

double ** lammps_fix_external_get_force	(	void *	handle,
		const char *	id )

lammps_fix_external_set_energy_global()

void lammps_fix_external_set_energy_global	(	void *	handle,
		const char *	id,
		double	eng )

lammps_fix_external_set_energy_peratom()

void lammps_fix_external_set_energy_peratom	(	void *	handle,
		const char *	id,
		double *	eng )

lammps_fix_external_set_vector()

void lammps_fix_external_set_vector	(	void *	handle,
		const char *	id,
		int	idx,
		double	val )

lammps_fix_external_set_vector_length()

void lammps_fix_external_set_vector_length	(	void *	handle,
		const char *	id,
		int	len )

lammps_fix_external_set_virial_global()

void lammps_fix_external_set_virial_global	(	void *	handle,
		const char *	id,
		double *	virial )

lammps_fix_external_set_virial_peratom()

void lammps_fix_external_set_virial_peratom	(	void *	handle,
		const char *	id,
		double **	virial )

lammps_flush_buffers()

void lammps_flush_buffers

(

void *

ptr

)

lammps_force_timeout()

void lammps_force_timeout

(

void *

handle

)

lammps_free()

void lammps_free

(

void *

ptr

)

lammps_gather()

void lammps_gather	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		void *	data )

lammps_gather_angles()

void lammps_gather_angles	(	void *	handle,
		void *	data )

lammps_gather_atoms()

void lammps_gather_atoms	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		void *	data )

lammps_gather_atoms_concat()

void lammps_gather_atoms_concat	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		void *	data )

lammps_gather_atoms_subset()

void lammps_gather_atoms_subset	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		int	ndata,
		int *	ids,
		void *	data )

lammps_gather_bonds()

void lammps_gather_bonds	(	void *	handle,
		void *	data )

lammps_gather_concat()

void lammps_gather_concat	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		void *	data )

lammps_gather_dihedrals()

void lammps_gather_dihedrals	(	void *	handle,
		void *	data )

lammps_gather_impropers()

void lammps_gather_impropers	(	void *	handle,
		void *	data )

lammps_gather_subset()

void lammps_gather_subset	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		int	ndata,
		int *	ids,
		void *	data )

lammps_get_gpu_device_info()

void lammps_get_gpu_device_info	(	char *	buffer,
		int	buf_size )

lammps_get_last_error_message()

int lammps_get_last_error_message	(	void *	handle,
		char *	buffer,
		int	buf_size )

lammps_get_mpi_comm()

int lammps_get_mpi_comm

(

void *

handle

)

lammps_get_natoms()

double lammps_get_natoms

(

void *

handle

)

lammps_get_os_info()

void lammps_get_os_info	(	char *	buffer,
		int	buf_size )

lammps_get_thermo()

double lammps_get_thermo	(	void *	handle,
		const char *	keyword )

lammps_has_error()

int lammps_has_error

(

void *

handle

)

lammps_has_gpu_device()

int lammps_has_gpu_device

(

)

lammps_has_id()

int lammps_has_id	(	void *	,
		const char *	,
		const char *	)

lammps_has_style()

int lammps_has_style	(	void *	,
		const char *	,
		const char *	)

lammps_id_count()

int lammps_id_count	(	void *	,
		const char *	)

lammps_id_name()

int lammps_id_name	(	void *	,
		const char *	,
		int	,
		char *	,
		int	)

lammps_is_running()

int lammps_is_running

(

void *

handle

)

lammps_kokkos_finalize()

void lammps_kokkos_finalize

(

)

lammps_last_thermo()

void * lammps_last_thermo	(	void *	handle,
		const char *	what,
		int	index )

lammps_map_atom()

int lammps_map_atom	(	void *	handle,
		const void *	id )

lammps_memory_usage()

void lammps_memory_usage	(	void *	handle,
		double *	meminfo )

lammps_mpi_finalize()

void lammps_mpi_finalize

(

)

lammps_mpi_init()

void lammps_mpi_init

(

)

lammps_neighlist_element_neighbors()

void lammps_neighlist_element_neighbors	(	void *	handle,
		int	idx,
		int	element,
		int *	iatom,
		int *	numneigh,
		int **	neighbors )

lammps_neighlist_num_elements()

int lammps_neighlist_num_elements	(	void *	handle,
		int	idx )

lammps_open_fortran()

void * lammps_open_fortran	(	int	argc,
		char **	argv,
		int	f_comm )

lammps_open_no_mpi()

void * lammps_open_no_mpi	(	int	argc,
		char **	argv,
		void **	ptr )

lammps_plugin_count()

int lammps_plugin_count

(

)

lammps_plugin_name()

int lammps_plugin_name	(	int	,
		char *	,
		char *	,
		int	)

lammps_python_api_version()

int lammps_python_api_version

(

)

lammps_python_finalize()

void lammps_python_finalize

(

)

lammps_reset_box()

void lammps_reset_box	(	void *	handle,
		double *	boxlo,
		double *	boxhi,
		double	xy,
		double	yz,
		double	xz )

lammps_scatter()

void lammps_scatter	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		void *	data )

lammps_scatter_atoms()

void lammps_scatter_atoms	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		void *	data )

lammps_scatter_atoms_subset()

void lammps_scatter_atoms_subset	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		int	ndata,
		int *	ids,
		void *	data )

lammps_scatter_subset()

void lammps_scatter_subset	(	void *	handle,
		const char *	name,
		int	type,
		int	count,
		int	ndata,
		int *	ids,
		void *	data )

lammps_set_fix_external_callback()

void lammps_set_fix_external_callback	(	void *	handle,
		const char *	id,
		FixExternalFnPtr	funcptr,
		void *	ptr )

lammps_set_internal_variable()

int lammps_set_internal_variable	(	void *	handle,
		const char *	name,
		double	value )

lammps_set_string_variable()

int lammps_set_string_variable	(	void *	handle,
		const char *	name,
		const char *	str )

lammps_set_variable()

int lammps_set_variable	(	void *	handle,
		const char *	name,
		const char *	str )

lammps_style_count()

int lammps_style_count	(	void *	,
		const char *	)

lammps_style_name()

int lammps_style_name	(	void *	,
		const char *	,
		int	,
		char *	,
		int	)

lammps_variable_info()

int lammps_variable_info	(	void *	handle,
		int	idx,
		char *	buf,
		int	bufsize )

lammps_version()

int lammps_version

(

void *

handle

)