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37 * This implements basic nblib box 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 "nblib/listed_forces/dataflow.hpp"
46 #include "testutils/refdata.h"
47 #include "testutils/testasserts.h"
52 //! Number of atoms used in these tests.
53 constexpr int c_numAtoms = 4;
55 //! Coordinates for testing
56 std::vector<std::vector<gmx::RVec>> c_coordinatesForTests = {
57 { { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.2 }, { 0.005, 0.0, 0.1 }, { -0.001, 0.1, 0.0 } },
58 { { 0.5, 0.0, 0.0 }, { 0.5, 0.0, 0.15 }, { 0.5, 0.07, 0.22 }, { 0.5, 0.18, 0.22 } },
59 { { -0.1143, -0.0282, 0.0 }, { 0.0, 0.0434, 0.0 }, { 0.1185, -0.0138, 0.0 }, { -0.0195, 0.1498, 0.0 } }
62 //! Function types for testing dihedrals. Add new terms at the end.
63 std::vector<std::vector<ProperDihedral>> c_InputDihs = { { { ProperDihedral(Degrees(-105.0), 15.0, 2) } } /*, { ImproperDihedral(100.0, 50.0) }*/ };
64 // Todo: update test setup to allow more than one interaction type and add the following to the inputs
65 // std::vector<std::vector<RyckaertBellemanDihedral>> c_InputDihs = { { RyckaertBellemanDihedral({ -7.35, 13.6, 8.4, -16.7, 1.3, 12.4 }) } };
67 template<class Interaction>
68 class ListedForcesBase
71 std::vector<Interaction> input_;
72 std::vector<gmx::RVec> x_;
73 std::vector<InteractionIndex<Interaction>> indices_;
75 gmx::test::TestReferenceData refData_;
76 gmx::test::TestReferenceChecker checker_;
77 std::vector<gmx::RVec> forces_;
80 ListedForcesBase(std::vector<Interaction> input,
81 std::vector<gmx::RVec> coordinates,
82 std::vector<InteractionIndex<Interaction>> indices) :
83 input_(std::move(input)),
84 x_(std::move(coordinates)),
85 indices_(std::move(indices)),
87 checker_(refData_.rootChecker()),
88 forces_(c_numAtoms, gmx::RVec{ 0, 0, 0 })
90 energy_ = computeForces(indices_, input_, x_, &forces_, pbcHolder_);
93 void checkForcesAndEnergies()
95 checker_.checkReal(energy_, "Epot");
96 checker_.checkSequence(std::begin(forces_), std::end(forces_), "forces");
100 class ListedForcesProperDihedralTest :
101 public ListedForcesBase<ProperDihedral>,
102 public testing::TestWithParam<std::tuple<std::vector<ProperDihedral>, std::vector<gmx::RVec>>>
104 using Base = ListedForcesBase<ProperDihedral>;
107 ListedForcesProperDihedralTest() :
108 Base(std::get<0>(GetParam()), std::get<1>(GetParam()), { { 0, 1, 2, 3, 0 } })
113 TEST_P(ListedForcesProperDihedralTest, CheckListed)
115 checkForcesAndEnergies();
118 INSTANTIATE_TEST_CASE_P(FourCenter,
119 ListedForcesProperDihedralTest,
120 ::testing::Combine(::testing::ValuesIn(c_InputDihs),
121 ::testing::ValuesIn(c_coordinatesForTests)));