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Classes | Functions
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/atominfo.h"
#include "domdec_internal.h"
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Declares utility functions used in the domain decomposition module.

Berk Hess


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


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.

[in]frForce record
[in]stateCurrent state
[out]numAtomsNumber of atoms