ga2la.h File Reference

#include "gromacs/mdtypes/commrec.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/smalloc.h"

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Description

Defines structures and functions for mapping from global to local atom indices. The functions are performance critical and should be inlined.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
struct	gmx_laa_t
	Structure for the local atom info for a plain list. More...
struct	gmx_lal_t
	Structure for the local atom info for a hash table. More...
struct	gmx_ga2la_t
	Structure for all global to local mapping information. More...

Functions
static void	ga2la_clear (gmx_ga2la_t *ga2la)
	Clear all the entries in the ga2la list. More...
static gmx_ga2la_t *	ga2la_init (int natoms_total, int natoms_local)
	Initializes and returns a pointer to a gmx_ga2la_t structure. More...
static void	ga2la_set (gmx_ga2la_t *ga2la, int a_gl, int a_loc, int cell)
	Sets the ga2la entry for global atom a_gl. More...
static void	ga2la_del (gmx_ga2la_t *ga2la, int a_gl)
	Delete the ga2la entry for global atom a_gl. More...
static void	ga2la_change_la (gmx_ga2la_t *ga2la, int a_gl, int a_loc)
	Change the local atom for present ga2la entry for global atom a_gl. More...
static gmx_bool	ga2la_get (const gmx_ga2la_t *ga2la, int a_gl, int *a_loc, int *cell)
	Returns if the global atom a_gl available locally. More...
static gmx_bool	ga2la_get_home (const gmx_ga2la_t *ga2la, int a_gl, int *a_loc)
	Returns if the global atom a_gl is a home atom. More...
static gmx_bool	ga2la_is_home (const gmx_ga2la_t *ga2la, int a_gl)
	Returns if the global atom a_gl is a home atom. More...

Function Documentation

static void ga2la_change_la ( gmx_ga2la_t *  ga2la, int  a_gl, int  a_loc  )

inlinestatic

Change the local atom for present ga2la entry for global atom a_gl.

Parameters

[in,out]	ga2la	The global to local atom struct
[in]	a_gl	The global atom index
[in]	a_loc	The new local atom index

static void ga2la_clear ( gmx_ga2la_t *  ga2la )

static

Clear all the entries in the ga2la list.

Parameters

[in,out]

ga2la

The global to local atom struct

static void ga2la_del ( gmx_ga2la_t *  ga2la, int  a_gl  )

inlinestatic

Delete the ga2la entry for global atom a_gl.

Parameters

[in,out]	ga2la	The global to local atom struct
[in]	a_gl	The global atom index

static gmx_bool ga2la_get ( const gmx_ga2la_t *  ga2la, int  a_gl, int *  a_loc, int *  cell  )

inlinestatic

Returns if the global atom a_gl available locally.

Parameters

[in]	ga2la	The global to local atom struct
[in]	a_gl	The global atom index
[out]	a_loc	If the return value is TRUE, the local atom index
[out]	cell	If the return value is TRUE, the zone or for atoms more than one cell away zone+nzone

Returns

if the global atom a_gl available locally

static gmx_bool ga2la_get_home ( const gmx_ga2la_t *  ga2la, int  a_gl, int *  a_loc  )

inlinestatic

Returns if the global atom a_gl is a home atom.

Parameters

[in]	ga2la	The global to local atom struct
[in]	a_gl	The global atom index
[out]	a_loc	If the return value is TRUE, the local atom index

Returns

if the global atom a_gl is a home atom

static gmx_ga2la_t* ga2la_init ( int  natoms_total, int  natoms_local  )

inlinestatic

Initializes and returns a pointer to a gmx_ga2la_t structure.

Parameters

[in]	natoms_total	The total number of atoms in the system
[in]	natoms_local	An estimate of the number of home+communicated atoms

Returns

a pointer to an initialized gmx_ga2la_t struct

static gmx_bool ga2la_is_home ( const gmx_ga2la_t *  ga2la, int  a_gl  )

inlinestatic

Returns if the global atom a_gl is a home atom.

Parameters

[in]	ga2la	The global to local atom struct
[in]	a_gl	The global atom index

Returns

if the global atom a_gl is a home atom

static void ga2la_set ( gmx_ga2la_t *  ga2la, int  a_gl, int  a_loc, int  cell  )

inlinestatic

Sets the ga2la entry for global atom a_gl.

Parameters

[in,out]	ga2la	The global to local atom struct
[in]	a_gl	The global atom index
[in]	a_loc	The local atom index
[in]	cell	The cell index