Gromacs
2022.2
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#include "gmxpre.h"
#include "boxutilities.h"
#include <algorithm>
#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
Implements routines in boxutilities.h.
Utility functions for handling boxes.
Functions | |
void | do_box_rel (int ndim, const matrix deform, matrix box_rel, matrix b, bool bInit) |
Change box components to preserve the relative box shape. More... | |
bool | gmx::anonymous_namespace{boxutilities.cpp}::boxElementEqual (real element1, real element2) |
Whether two box elements are equal (with a tolerance). | |
bool | gmx::boxesAreEqual (const matrix box1, const matrix box2) |
Returns whether two boxes are of equal size and shape (within reasonable tolerance). | |
bool | gmx::boxIsZero (const matrix box) |
Returns whether a box is only initialised to zero or not. | |
void do_box_rel | ( | int | ndim, |
const matrix | deform, | ||
matrix | box_rel, | ||
matrix | b, | ||
bool | bInit | ||
) |
Change box components to preserve the relative box shape.
Change box components to box[XX][XX]*box_rel to preserve the relative box shape