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39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \ingroup module_pbcutil
44 #include "gromacs/pbcutil/pbc.h"
46 #include <gtest/gtest.h>
48 #include "gromacs/math/vectypes.h"
49 #include "gromacs/pbcutil/ishift.h"
51 #include "testutils/refdata.h"
59 TEST(PbcTest, CalcShiftsWorks)
61 // Choose box vector entries whose magnitudes will lead to unique
62 // shift vector values when the largest box shift in any dimension
64 const matrix box = { { 0.01, 1, -100 }, { 300, -0.03, 3 }, { -6, -600, 0.06 } };
65 rvec shiftVectors[SHIFTS];
67 calc_shifts(box, shiftVectors);
69 gmx::test::TestReferenceData data;
70 gmx::test::TestReferenceChecker checker(data.rootChecker());
71 checker.checkSequence(std::begin(shiftVectors), std::end(shiftVectors), "ShiftVectors");