dump.h File Reference

#include <cstdint>
#include "gromacs/math/vectypes.h"

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Description

This file declares functions for DD to write PDB files e.g. when reporting problems.

Author

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

Functions
void	write_dd_grid_pdb (const char *fn, int64_t step, gmx_domdec_t *dd, matrix box, gmx_ddbox_t *ddbox)
	Write the DD grid to a PDB file.
void	write_dd_pdb (const char *fn, int64_t step, const char *title, const gmx_mtop_t *mtop, const t_commrec *cr, int natoms, const rvec x[], const matrix box)
	Dump a pdb file with the current DD home + communicated atoms. More...

Function Documentation

void write_dd_pdb	(	const char *	fn,
		int64_t	step,
		const char *	title,
		const gmx_mtop_t *	mtop,
		const t_commrec *	cr,
		int	natoms,
		const rvec	x[],
		const matrix	box
	)

Dump a pdb file with the current DD home + communicated atoms.

When natoms=-1, dump all known atoms.