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37 * Implements routines in boxutilities.h.
39 * Utility functions for handling boxes.
43 #include "boxutilities.h"
47 #include "gromacs/math/utilities.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/math/vectypes.h"
51 void do_box_rel(int ndim, const matrix deform, matrix box_rel, matrix b, bool bInit)
53 for (int d = YY; d <= ZZ; ++d)
55 for (int d2 = XX; d2 < ndim; ++d2)
57 /* We need to check if this box component is deformed
58 * or if deformation of another component might cause
59 * changes in this component due to box corrections.
61 if (deform[d][d2] == 0
62 && !(d == ZZ && d2 == XX && deform[d][YY] != 0 && (b[YY][d2] != 0 || deform[YY][d2] != 0)))
66 box_rel[d][d2] = b[d][d2] / b[XX][XX];
70 b[d][d2] = b[XX][XX] * box_rel[d][d2];
83 //! Whether two box elements are equal (with a tolerance).
84 bool boxElementEqual(real element1, real element2)
86 // Compare with a relative tolerance (for big boxes) and with
87 // an absolute tolerance (small boxes are generally not specified with very
88 // high number of decimals).
89 return gmx_within_tol(element1, element2, 10 * GMX_REAL_EPS) || std::fabs(element1 - element2) < 1e-3;
94 bool boxesAreEqual(const matrix box1, const matrix box2)
96 return boxElementEqual(box1[XX][XX], box2[XX][XX]) && boxElementEqual(box1[YY][XX], box2[YY][XX])
97 && boxElementEqual(box1[YY][YY], box2[YY][YY])
98 && boxElementEqual(box1[ZZ][XX], box2[ZZ][XX]) && boxElementEqual(box1[ZZ][YY], box2[ZZ][YY])
99 && boxElementEqual(box1[ZZ][ZZ], box2[ZZ][ZZ]);
102 bool boxIsZero(const matrix box)
104 return boxElementEqual(box[XX][XX], 0.0) && boxElementEqual(box[YY][XX], 0.0)
105 && boxElementEqual(box[YY][YY], 0.0) && boxElementEqual(box[ZZ][XX], 0.0)
106 && boxElementEqual(box[ZZ][YY], 0.0) && boxElementEqual(box[ZZ][ZZ], 0.0);