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Classes | Functions
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/forcerec.h"
#include "domdec_internal.h"
+ Include dependency graph for utility.h:
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Description

Declares utility functions used in the domain decomposition module.

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

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 gmx_domdec_comm_t *comm)
 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.
 
static bool isDlbDisabled (const gmx_domdec_comm_t *comm)
 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 ddcginfo (gmx::ArrayRef< const cginfo_mb_t > cginfo_mb, int cg)
 Return the charge group information flags for charge group cg.
 
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
[in]frForce record
[in]stateCurrent state
[out]numAtomsNumber of atoms