Declares utility functions used in the domain decomposition module.
- Author
- Berk Hess hess@.nosp@m.kth..nosp@m.se
|
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.
|
|