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37 * Implements PME B-spline moduli computation tests.
39 * \author Aleksei Iupinov <a.yupinov@gmail.com>
40 * \ingroup module_ewald
47 #include <gmock/gmock.h>
49 #include "gromacs/ewald/pme_internal.h"
50 #include "gromacs/math/vectypes.h"
51 #include "gromacs/mdtypes/inputrec.h"
52 #include "gromacs/utility/stringutil.h"
54 #include "testutils/refdata.h"
55 #include "testutils/testasserts.h"
57 #include "pmetestcommon.h"
65 /*! \brief Moduli algorithm type */
72 /*! \brief Convenience typedef of input parameters - grid dimensions, PME interpolation order, moduli type */
73 typedef std::tuple<IVec, int, ModuliType> BSplineModuliInputParameters;
75 /*! \brief Test fixture for testing PME B-spline moduli creation */
76 class PmeBSplineModuliTest : public ::testing::TestWithParam<BSplineModuliInputParameters>
79 PmeBSplineModuliTest() = default;
80 //! The whole logic being tested is contained here
83 /* Getting the input */
84 const BSplineModuliInputParameters parameters = GetParam();
87 ModuliType moduliType;
88 std::tie(gridSize, pmeOrder, moduliType) = parameters;
90 /* Describing the test in case it fails */
91 SCOPED_TRACE(formatString(
92 "Testing B-spline moduli creation (%s) for PME order %d, grid size %d %d %d",
93 (moduliType == ModuliType::P3M) ? "P3M" : "plain",
99 /* Storing the input where it's needed */
101 inputRec.nkx = gridSize[XX];
102 inputRec.nky = gridSize[YY];
103 inputRec.nkz = gridSize[ZZ];
104 inputRec.coulombtype = (moduliType == ModuliType::P3M) ? eelP3M_AD : eelPME;
105 inputRec.pme_order = pmeOrder;
107 /* PME initialization call which checks the inputs and computes the B-spline moduli according to the grid sizes. */
108 PmeSafePointer pme = pmeInitEmpty(&inputRec);
110 /* Setting up the checker */
111 TestReferenceData refData;
112 TestReferenceChecker checker(refData.rootChecker());
113 checker.setDefaultTolerance(relativeToleranceAsPrecisionDependentUlp(
114 1.0, c_splineModuliSinglePrecisionUlps, getSplineModuliDoublePrecisionUlps(pmeOrder + 1)));
116 /* Perform a correctness check */
117 const char* dimString[] = { "X", "Y", "Z" };
118 for (int i = 0; i < DIM; i++)
120 checker.checkSequenceArray(gridSize[i], pme->bsp_mod[i], dimString[i]);
125 // Different aliases are needed to reuse the test class without instantiating tests more than once
126 //! Failure test alias
127 using PmeBSplineModuliFailureTest = PmeBSplineModuliTest;
128 TEST_P(PmeBSplineModuliFailureTest, Throws)
130 EXPECT_THROW_GMX(runTest(), InconsistentInputError);
132 //! Correctness test alias
133 using PmeBSplineModuliCorrectnessTest = PmeBSplineModuliTest;
134 TEST_P(PmeBSplineModuliCorrectnessTest, ReproducesValues)
136 EXPECT_NO_THROW_GMX(runTest());
139 /* Invalid input instances */
141 //! Sane interpolation order
142 const int sanePmeOrder = 4;
144 const IVec saneGridSize = { 32, 25, 47 };
145 /*! \brief Hand-picked invalid input for the exception tests */
146 std::vector<BSplineModuliInputParameters> const invalidInputs{
147 /* Invalid grid sizes */
148 BSplineModuliInputParameters{ IVec{ -1, 10, 10 }, sanePmeOrder, ModuliType::P3M },
149 BSplineModuliInputParameters{ IVec{ 40, 0, 20 }, sanePmeOrder, ModuliType::P3M },
150 BSplineModuliInputParameters{ IVec{ 64, 2, 64 }, sanePmeOrder, ModuliType::PME },
151 /* Invalid interpolation orders */
152 BSplineModuliInputParameters{
155 ModuliType::P3M // P3M only supports orders up to 8
157 BSplineModuliInputParameters{ saneGridSize, PME_ORDER_MAX + 1, ModuliType::PME },
160 /*! \brief Instantiation of the PME B-spline moduli creation test with invalid input */
161 INSTANTIATE_TEST_CASE_P(InsaneInput, PmeBSplineModuliFailureTest, ::testing::ValuesIn(invalidInputs));
163 /* Valid input instances */
165 //! A couple of valid inputs for grid sizes. It is good to test both even and odd dimensions.
166 std::vector<IVec> const sampleGridSizes{ IVec{ 64, 32, 64 }, IVec{ 57, 84, 29 } };
168 /*! \brief Instantiation of the PME B-spline moduli creation test with valid input - up to order of 8 */
169 INSTANTIATE_TEST_CASE_P(SaneInput1,
170 PmeBSplineModuliCorrectnessTest,
171 ::testing::Combine(::testing::ValuesIn(sampleGridSizes),
172 ::testing::Range(3, 8 + 1),
173 ::testing::Values(ModuliType::PME, ModuliType::P3M)));