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36 * \brief Tests for virial calculation.
38 * \author Joe Jordan <ejjordan@kth.se>
42 #include "gromacs/mdlib/calcvir.h"
44 #include <gtest/gtest.h>
46 #include "testutils/refdata.h"
47 #include "testutils/testasserts.h"
57 class CalcvirTest : public ::testing::Test
60 TestReferenceData refData_;
61 TestReferenceChecker checker_;
62 std::vector<gmx::RVec> coordinates_;
63 std::vector<gmx::RVec> forces_;
65 tensor virial_{ { 0 } };
66 FloatingPointTolerance tolerances =
67 FloatingPointTolerance(1e-16, 1.0e-16, 1e-16, 1.0e-7, 1000, 100, false);
70 checker_(refData_.rootChecker()),
71 coordinates_{ { 1, 2, 3 },
79 forces_{ { 0.9, 0.1, 0.3 }, { 0.4, 0.7, 0.2 }, { 0.5, 1, 0.6 }, { 0.9, 0.7, 0.6 } },
80 numVirialAtoms_(coordinates_.size())
82 checker_.setDefaultTolerance(tolerances);
88 TEST_F(CalcvirTest, CanCalculateVirialAllAtomsInBox)
90 calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, false, nullptr);
92 checker_.checkVector(virial_[0], "Virial x");
93 checker_.checkVector(virial_[1], "Virial y");
94 checker_.checkVector(virial_[2], "Virial z");
97 TEST_F(CalcvirTest, CanCalculateVirialAllAtomsInBoxScrew)
100 const matrix box = { { 10, 0, 0 }, { 0, 12, 0 }, { 0, 0, 14 } };
101 calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
103 checker_.checkVector(virial_[0], "Virial x");
104 checker_.checkVector(virial_[1], "Virial y");
105 checker_.checkVector(virial_[2], "Virial z");
108 TEST_F(CalcvirTest, CanCalculateVirialAtomsOutOfBoxScrewX)
111 const matrix box = { { 5, 0, 0 }, { 0, 10, 0 }, { 0, 0, 12 } };
112 calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
114 checker_.checkVector(virial_[0], "Virial x");
115 checker_.checkVector(virial_[1], "Virial y");
116 checker_.checkVector(virial_[2], "Virial z");
119 TEST_F(CalcvirTest, CanCalculateVirialAtomsOutOfBoxScrewY)
122 const matrix box = { { 10, 0, 0 }, { 0, 5, 0 }, { 0, 0, 12 } };
123 calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
125 checker_.checkVector(virial_[0], "Virial x");
126 checker_.checkVector(virial_[1], "Virial y");
127 checker_.checkVector(virial_[2], "Virial z");
130 TEST_F(CalcvirTest, CanCalculateVirialAtomsOutOfBoxScrewZ)
133 const matrix box = { { 10, 0, 0 }, { 0, 12, 0 }, { 0, 0, 5 } };
134 calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
136 checker_.checkVector(virial_[0], "Virial x");
137 checker_.checkVector(virial_[1], "Virial y");
138 checker_.checkVector(virial_[2], "Virial z");
141 TEST_F(CalcvirTest, CanCalculateVirialAtomsOutOfBoxScrewXYZ)
144 const matrix box = { { 4, 0, 0 }, { 0, 5, 0 }, { 0, 0, 6 } };
145 calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
147 checker_.checkVector(virial_[0], "Virial x");
148 checker_.checkVector(virial_[1], "Virial y");
149 checker_.checkVector(virial_[2], "Virial z");