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37 * This implements virials tests
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
44 #include <gtest/gtest.h>
46 #include "gromacs/mdtypes/forcerec.h"
47 #include "nblib/box.h"
48 #include "nblib/nbnxmsetuphelpers.h"
49 #include "nblib/virials.h"
56 TEST(VirialsTest, computeVirialTensorWorks)
58 std::vector<Vec3> coords = { { 0, 1, 2 }, { 2, 3, 4 } };
59 std::vector<Vec3> forces = { { 2, 1, 2 }, { 4, 3, 4 } };
60 std::vector<Vec3> shiftForces(gmx::c_numShiftVectors, Vec3(0.0, 1.0, 0.0));
63 updateForcerec(&forcerec, box.legacyMatrix());
64 std::vector<Vec3> shiftVectors(gmx::c_numShiftVectors);
65 // copy shift vectors from ForceRec
66 std::copy(forcerec.shift_vec.begin(), forcerec.shift_vec.end(), shiftVectors.begin());
67 std::vector<real> virialTest(9, 0);
68 computeVirialTensor(coords, forces, shiftVectors, shiftForces, box, virialTest);
69 std::vector<real> virialRef{ -4, -3, -4, -7, -5, -7, -10, -7, -10 };
70 EXPECT_EQ(virialRef, virialTest);