#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/atominfo.h"
#include "domdec_internal.h"

Include dependency graph for utility.h:

This graph shows which files directly or indirectly include this file:

Description

Declares utility functions used in the domain decomposition module.

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...

Functions
static bool	isDlbOn (const DlbState &dlbState)
	Returns true if the DLB state indicates that the balancer is on.

static bool	isDlbDisabled (const DlbState &dlbState)
	Returns true if the DLB state indicates that the balancer is off/disabled.

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.

static int	ddGetAtomInfo (gmx::ArrayRef< const gmx::AtomInfoWithinMoleculeBlock > atomInfoForEachMoleculeBlock, int a)
	Return the atom information flags for atom a.

static int	dd_load_count (const gmx_domdec_comm_t *comm)
	Returns the number of MD steps for which load has been recorded.

void	dd_resize_atominfo_and_state (t_forcerec fr, t_state state, int numAtoms)
	Ensure fr and state can hold numAtoms atoms. More...

static real	atomToAtomIntoDomainToDomainCutoff (const DDSystemInfo &systemInfo, real cutoff)
	Returns a domain-to-domain cutoff distance given an atom-to-atom cutoff.

static real	domainToDomainIntoAtomToDomainCutoff (const DDSystemInfo &systemInfo, real cutoff)
	Returns an atom-to-domain cutoff distance given a domain-to-domain cutoff.

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