domdec_specatomcomm.h File Reference

#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/utility/basedefinitions.h"

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Description

This file declares functions for domdec to use while managing communication of atoms required for special purposes.

Author

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

Classes
struct	gmx_domdec_specat_comm_t
	Struct with setup and buffers for special atom communication. More...

Functions
void	dd_move_f_specat (gmx_domdec_t *dd, gmx_domdec_specat_comm_t *spac, rvec *f, rvec *fshift)
	Communicates the force for special atoms, the shift forces are reduced with fshift != NULL.
void	dd_move_x_specat (gmx_domdec_t *dd, gmx_domdec_specat_comm_t *spac, matrix box, rvec *x0, rvec *x1, gmx_bool bX1IsCoord)
	Communicates the coordinates for special atoms. More...
int	setup_specat_communication (gmx_domdec_t *dd, ind_req_t *ireq, gmx_domdec_specat_comm_t *spac, gmx_hash_t *ga2la_specat, int at_start, int vbuf_fac, const char *specat_type, const char *add_err)
	Sets up the communication for special atoms. More...
gmx_domdec_specat_comm_t *	specat_comm_init (int nthread)
	Initialize a special communication struct.

Function Documentation

void dd_move_x_specat	(	gmx_domdec_t *	dd,
		gmx_domdec_specat_comm_t *	spac,
		matrix	box,
		rvec *	x0,
		rvec *	x1,
		gmx_bool	bX1IsCoord
	)

Communicates the coordinates for special atoms.

Parameters

[in]	dd	Domain decomposition struct
[in]	spac	Special atom communication struct
[in]	box	Box, used for pbc
[in,out]	x0	Vector to communicate
[in,out]	x1	Vector to communicate, when != NULL
[in]	bX1IsCoord	Tells is x1 is a coordinate vector (needs pbc)

int setup_specat_communication	(	gmx_domdec_t *	dd,
		ind_req_t *	ireq,
		gmx_domdec_specat_comm_t *	spac,
		gmx_hash_t *	ga2la_specat,
		int	at_start,
		int	vbuf_fac,
		const char *	specat_type,
		const char *	add_err
	)

Sets up the communication for special atoms.

Parameters

[in]	dd	Domain decomposition struct
[in]	ireq	List of requested atom indices
[in,out]	spac	Special atom communication struct
[out]	ga2la_specat	Global to local special atom index
[in]	at_start	Index in local state where to start storing communicated atoms
[in]	vbuf_fac	Buffer factor, 1 or 2 for communicating 1 or 2 vectors
[in]	specat_type	Name of the special atom, used for error message
[in]	add_err	Text to add at the end of error message when atoms can't be found