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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 //! Default constructor
80 PmeBSplineModuliTest() = default;
81 //! The whole logic being tested is contained here
84 /* Getting the input */
85 const BSplineModuliInputParameters parameters = GetParam();
88 ModuliType moduliType;
89 std::tie(gridSize, pmeOrder, moduliType) = parameters;
91 /* Describing the test in case it fails */
92 SCOPED_TRACE(formatString("Testing B-spline moduli creation (%s) for PME order %d, grid size %d %d %d",
93 (moduliType == ModuliType::P3M) ? "P3M" : "plain",
95 gridSize[XX], gridSize[YY], gridSize[ZZ]));
97 /* Storing the input where it's needed */
99 inputRec.nkx = gridSize[XX];
100 inputRec.nky = gridSize[YY];
101 inputRec.nkz = gridSize[ZZ];
102 inputRec.coulombtype = (moduliType == ModuliType::P3M) ? eelP3M_AD : eelPME;
103 inputRec.pme_order = pmeOrder;
105 /* PME initialization call which checks the inputs and computes the B-spline moduli according to the grid sizes. */
106 PmeSafePointer pme = pmeInitEmpty(&inputRec);
108 /* Setting up the checker */
109 TestReferenceData refData;
110 TestReferenceChecker checker(refData.rootChecker());
111 checker.setDefaultTolerance(relativeToleranceAsPrecisionDependentUlp(1.0,
112 c_splineModuliSinglePrecisionUlps,
113 getSplineModuliDoublePrecisionUlps(pmeOrder+1)));
115 /* Perform a correctness check */
116 const char *dimString[] = { "X", "Y", "Z" };
117 for (int i = 0; i < DIM; i++)
119 checker.checkSequenceArray(gridSize[i], pme->bsp_mod[i], dimString[i]);
124 // Different aliases are needed to reuse the test class without instantiating tests more than once
125 //! Failure test alias
126 using PmeBSplineModuliFailureTest = PmeBSplineModuliTest;
127 TEST_P(PmeBSplineModuliFailureTest, Throws)
129 EXPECT_THROW(runTest(), InconsistentInputError);
131 //! Correctness test alias
132 using PmeBSplineModuliCorrectnessTest = PmeBSplineModuliTest;
133 TEST_P(PmeBSplineModuliCorrectnessTest, ReproducesValues)
135 EXPECT_NO_THROW(runTest());
138 /* Invalid input instances */
140 //! Sane interpolation order
141 const int sanePmeOrder = 4;
143 const IVec saneGridSize = {32, 25, 47};
144 /*! \brief Hand-picked invalid input for the exception tests */
145 static std::vector<BSplineModuliInputParameters> const invalidInputs
147 /* Invalid grid sizes */
148 BSplineModuliInputParameters {
151 }, sanePmeOrder, ModuliType::P3M
153 BSplineModuliInputParameters {
156 }, sanePmeOrder, ModuliType::P3M
158 BSplineModuliInputParameters {
161 }, sanePmeOrder, ModuliType::PME
163 /* Invalid interpolation orders */
164 BSplineModuliInputParameters {
165 saneGridSize, 8 + 1, ModuliType::P3M // P3M only supports orders up to 8
167 BSplineModuliInputParameters {
168 saneGridSize, PME_ORDER_MAX + 1, ModuliType::PME
172 /*! \brief Instantiation of the PME B-spline moduli creation test with invalid input */
173 INSTANTIATE_TEST_CASE_P(InsaneInput, PmeBSplineModuliFailureTest, ::testing::ValuesIn(invalidInputs));
175 /* Valid input instances */
177 //! A couple of valid inputs for grid sizes. It is good to test both even and odd dimensions.
178 static std::vector<IVec> const sampleGridSizes
188 /*! \brief Instantiation of the PME B-spline moduli creation test with valid input - up to order of 8 */
189 INSTANTIATE_TEST_CASE_P(SaneInput1, PmeBSplineModuliCorrectnessTest, ::testing::Combine(
190 ::testing::ValuesIn(sampleGridSizes),
191 ::testing::Range(3, 8 + 1),
192 ::testing::Values(ModuliType::PME, ModuliType::P3M)