utility.cpp File Reference

#include "gmxpre.h"
#include "utility.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/utility/fatalerror.h"
#include "domdec_internal.h"

Include dependency graph for utility.cpp:

Description

Declares utility functions used in the domain decomposition module.

Author

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

Functions
char	dim2char (int dim)
	Returns the character, x/y/z, corresponding to dimension dim.
void	make_tric_corr_matrix (int npbcdim, const matrix box, matrix tcm)
	Sets matrix to convert from Cartesian to lattice coordinates.
void	check_screw_box (const matrix box)
	Ensure box obeys the screw restrictions, fatal error if not.
void	dd_resize_atominfo_and_state (t_forcerec *fr, t_state *state, const int numAtoms)
	Ensure fr and state can hold numAtoms atoms. More...

Function Documentation

void dd_resize_atominfo_and_state	(	t_forcerec *	fr,
		t_state *	state,
		int	numAtoms
	)

Ensure fr and state can hold numAtoms atoms.

Parameters

[in]	fr	Force record
[in]	state	Current state
[out]	numAtoms	Number of atoms