Gromacs  2020.4
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#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/mdtypes/forcerec.h"
#include "domdec_internal.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

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 (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_state (t_state *state, gmx::PaddedHostVector< gmx::RVec > *f, int natoms)
 Resize the state and f, if !=nullptr, to natoms. More...
 
void dd_check_alloc_ncg (t_forcerec *fr, t_state *state, gmx::PaddedHostVector< gmx::RVec > *f, int numChargeGroups)
 Enrsure fr, state and f, if != nullptr, can hold numChargeGroups atoms for the Verlet scheme and charge groups for the group scheme. 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_check_alloc_ncg ( t_forcerec *  fr,
t_state state,
gmx::PaddedHostVector< gmx::RVec > *  f,
int  numChargeGroups 
)

Enrsure fr, state and f, if != nullptr, can hold numChargeGroups atoms for the Verlet scheme and charge groups for the group scheme.

Parameters
[in]frForce record
[in]stateCurrent state
[in]fThe force buffer
[out]numChargeGroupsNumber of charged groups
void dd_resize_state ( t_state state,
gmx::PaddedHostVector< gmx::RVec > *  f,
int  natoms 
)

Resize the state and f, if !=nullptr, to natoms.

Parameters
[in]stateCurrent state
[in]fThe vector of forces to be resized
[out]natomsNew number of atoms to accommodate