Gromacs
2020.4
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#include "gmxpre.h"
#include "utility.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
#include "domdec_internal.h"
Declares utility functions used in the domain decomposition module.
Functions | |
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. | |
void | dd_resize_state (t_state *state, PaddedHostVector< gmx::RVec > *f, int natoms) |
Resize the state and f. | |
void | dd_check_alloc_ncg (t_forcerec *fr, t_state *state, PaddedHostVector< gmx::RVec > *f, int numChargeGroups) |
Ensure fr, state and f, if != nullptr, can hold numChargeGroups atoms for the Verlet scheme and charge groups for the group scheme. More... | |
void dd_check_alloc_ncg | ( | t_forcerec * | fr, |
t_state * | state, | ||
PaddedHostVector< gmx::RVec > * | f, | ||
int | numChargeGroups | ||
) |
Ensure fr, state and f, if != nullptr, can hold numChargeGroups atoms for the Verlet scheme and charge groups for the group scheme.
todo refactor this now that group scheme is removed