Gromacs  2021.2
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Functions
#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"
+ Include dependency graph for utility.cpp:

Description

Declares utility functions used in the domain decomposition module.

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

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_atominfo_and_state (t_forcerec *fr, t_state *state, const int numAtoms)
 Ensure fr and state can hold numAtoms atoms. More...
 

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