Gromacs
2019-beta2
|
#include "gromacs/math/paddedvector.h"
#include "gromacs/mdtypes/forcerec.h"
#include "domdec_internal.h"
Declares utility functions used in the domain decomposition module.
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 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, PaddedVector< gmx::RVec > *f, int natoms) |
Resize the state and f, if !=nullptr, to natoms. | |
void | dd_check_alloc_ncg (t_forcerec *fr, t_state *state, PaddedVector< 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. | |
static real | atomToAtomIntoDomainToDomainCutoff (const gmx_domdec_comm_t &comm, real cutoff) |
Returns a domain-to-domain cutoff distance given an atom-to-atom cutoff. | |
static real | domainToDomainIntoAtomToDomainCutoff (const gmx_domdec_comm_t &comm, real cutoff) |
Returns an atom-to-domain cutoff distance given a domain-to-domain cutoff. | |