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37 * This implements basic nblib utility 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>
46 // includesorter/check-source want this include here. IMO a bug
51 #include <gtest/gtest.h>
53 #include "nblib/listed_forces/calculator.h"
54 #include "nblib/listed_forces/dataflow.hpp"
55 #include "nblib/listed_forces/tests/linear_chain_input.hpp"
56 #include "nblib/tests/testhelpers.h"
58 #include "testutils/refdata.h"
59 #include "testutils/testasserts.h"
69 TEST(NBlibTest, ListedForceCalculatorCanConstruct)
71 ListedInteractionData interactions;
73 EXPECT_NO_THROW(ListedForceCalculator listedForceCalculator(interactions, 2, 1, box));
76 template<class TestSeq, class SeqFloat, class SeqDouble>
77 void compareVectors(const TestSeq& forces,
78 [[maybe_unused]] const SeqFloat& refForcesFloat,
79 [[maybe_unused]] const SeqDouble& refForcesDouble)
81 for (size_t i = 0; i < forces.size(); ++i)
83 for (int m = 0; m < dimSize; ++m)
85 EXPECT_FLOAT_DOUBLE_EQ_TOL(
88 refForcesDouble[i][m],
89 // Todo: why does the tolerance need to be so low?
90 gmx::test::relativeToleranceAsFloatingPoint(refForcesDouble[i][m], 5e-5));
95 class ListedExampleData : public ::testing::Test
101 HarmonicBondType bond1{ 376560, 0.136 };
102 HarmonicBondType bond2{ 313800, 0.1 };
103 std::vector<HarmonicBondType> bonds{ bond1, bond2 };
104 // one bond between atoms 0-1 with bond1 parameters and another between atoms 1-2 with bond2 parameters
105 std::vector<InteractionIndex<HarmonicBondType>> bondIndices{ { 0, 1, 0 }, { 1, 2, 1 } };
107 HarmonicAngle angle(397.5, Degrees(108.53));
108 std::vector<HarmonicAngle> angles{ angle };
109 std::vector<InteractionIndex<HarmonicAngle>> angleIndices{ { 0, 1, 2, 0 } };
111 pickType<HarmonicBondType>(interactions).indices = bondIndices;
112 pickType<HarmonicBondType>(interactions).parameters = bonds;
114 pickType<HarmonicAngle>(interactions).indices = angleIndices;
115 pickType<HarmonicAngle>(interactions).parameters = angles;
117 // initial position for the methanol atoms from the spc-water example
118 x = std::vector<gmx::RVec>{ { 1.97, 1.46, 1.209 }, { 1.978, 1.415, 1.082 }, { 1.905, 1.46, 1.03 } };
119 forces = std::vector<gmx::RVec>(3, gmx::RVec{ 0, 0, 0 });
121 box.reset(new Box(3, 3, 3));
122 pbc.reset(new PbcHolder(PbcType::Xyz, *box));
125 std::vector<gmx::RVec> x;
126 std::vector<gmx::RVec> forces;
128 ListedInteractionData interactions;
130 std::shared_ptr<Box> box;
131 std::shared_ptr<PbcHolder> pbc;
134 TEST_F(ListedExampleData, ComputeHarmonicBondForces)
136 gmx::ArrayRef<const InteractionIndex<HarmonicBondType>> indices =
137 pickType<HarmonicBondType>(interactions).indices;
138 gmx::ArrayRef<const HarmonicBondType> bonds = pickType<HarmonicBondType>(interactions).parameters;
139 computeForces(indices, bonds, x, &forces, *pbc);
141 RefDataChecker vector3DTest(1e-3);
142 vector3DTest.testArrays<Vec3>(forces, "Bond forces");
145 TEST_F(ListedExampleData, ComputeHarmonicBondEnergies)
147 gmx::ArrayRef<const InteractionIndex<HarmonicBondType>> indices =
148 pickType<HarmonicBondType>(interactions).indices;
149 gmx::ArrayRef<const HarmonicBondType> bonds = pickType<HarmonicBondType>(interactions).parameters;
150 real energy = computeForces(indices, bonds, x, &forces, *pbc);
152 RefDataChecker vector3DTest(1e-4);
153 vector3DTest.testReal(energy, "Bond energy");
156 TEST_F(ListedExampleData, ComputeHarmonicAngleForces)
158 gmx::ArrayRef<const InteractionIndex<HarmonicAngle>> indices =
159 pickType<HarmonicAngle>(interactions).indices;
160 gmx::ArrayRef<const HarmonicAngle> angles = pickType<HarmonicAngle>(interactions).parameters;
161 computeForces(indices, angles, x, &forces, *pbc);
163 RefDataChecker vector3DTest(1e-4);
164 vector3DTest.testArrays<Vec3>(forces, "Angle forces");
167 TEST_F(ListedExampleData, CanReduceForces)
169 reduceListedForces(interactions, x, &forces, *pbc);
171 RefDataChecker vector3DTest(1e-2);
172 vector3DTest.testArrays<Vec3>(forces, "Reduced forces");
175 TEST_F(ListedExampleData, CanReduceEnergies)
177 auto energies = reduceListedForces(interactions, x, &forces, *pbc);
178 real totalEnergy = std::accumulate(begin(energies), end(energies), 0.0);
180 RefDataChecker vector3DTest(1e-4);
181 vector3DTest.testReal(totalEnergy, "Reduced energy");
185 void compareArray(const ListedForceCalculator::EnergyType& energies,
186 const ListedForceCalculator::EnergyType& refEnergies)
188 for (size_t i = 0; i < energies.size(); ++i)
190 EXPECT_REAL_EQ_TOL(energies[i],
192 gmx::test::relativeToleranceAsFloatingPoint(refEnergies[i], 1e-5));
197 //! \brief sets up an interaction tuple for a linear chain with nParticles
198 class LinearChainDataFixture : public ::testing::Test
201 void SetUp() override
203 LinearChainData data(430);
206 interactions = data.interactions;
208 refForces = data.forces;
210 refEnergies = reduceListedForces(interactions, x, &refForces, NoPbc{});
213 void testEnergies(const ListedForceCalculator::EnergyType& energies) const
215 compareArray(energies, refEnergies);
218 void testForces(const std::vector<gmx::RVec>& forces) const
220 compareVectors(forces, refForces, refForces);
223 std::vector<gmx::RVec> x;
224 ListedInteractionData interactions;
225 std::shared_ptr<Box> box;
228 std::vector<gmx::RVec> refForces;
229 ListedForceCalculator::EnergyType refEnergies;
232 TEST_F(LinearChainDataFixture, Multithreading)
234 ListedForceCalculator lfCalculator(interactions, x.size(), 4, *box);
236 std::vector<Vec3> forces(x.size(), Vec3{ 0, 0, 0 });
237 ListedForceCalculator::EnergyType energies;
238 lfCalculator.compute(x, forces, energies);
240 testEnergies(energies);