src/gromacs/ewald/tests/pmebsplinetest.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements PME B-spline moduli computation tests.
  38  *
  39  * \author Aleksei Iupinov <a.yupinov@gmail.com>
  40  * \ingroup module_ewald
  41  */
  42
  43 #include "gmxpre.h"
  44
  45 #include <string>
  46
  47 #include <gmock/gmock.h>
  48
  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"
  53
  54 #include "testutils/refdata.h"
  55 #include "testutils/testasserts.h"
  56
  57 #include "pmetestcommon.h"
  58
  59 namespace gmx
  60 {
  61 namespace test
  62 {
  63 namespace
  64 {
  65 /*! \brief Moduli algorithm type */
  66 enum class ModuliType
  67 {
  68     PME,
  69     P3M
  70 };
  71
  72 /*! \brief Convenience typedef of input parameters - grid dimensions, PME interpolation order, moduli type */
  73 typedef std::tuple<IVec, int, ModuliType> BSplineModuliInputParameters;
  74
  75 /*! \brief Test fixture for testing PME B-spline moduli creation */
  76 class PmeBSplineModuliTest : public ::testing::TestWithParam<BSplineModuliInputParameters>
  77 {
  78 public:
  79     PmeBSplineModuliTest() = default;
  80     //! The whole logic being tested is contained here
  81     void runTest()
  82     {
  83         /* Getting the input */
  84         const BSplineModuliInputParameters parameters = GetParam();
  85         int                                pmeOrder;
  86         IVec                               gridSize;
  87         ModuliType                         moduliType;
  88         std::tie(gridSize, pmeOrder, moduliType) = parameters;
  89
  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", pmeOrder, gridSize[XX],
  94                 gridSize[YY], gridSize[ZZ]));
  95
  96         /* Storing the input where it's needed */
  97         t_inputrec inputRec;
  98         inputRec.nkx         = gridSize[XX];
  99         inputRec.nky         = gridSize[YY];
 100         inputRec.nkz         = gridSize[ZZ];
 101         inputRec.coulombtype = (moduliType == ModuliType::P3M) ? eelP3M_AD : eelPME;
 102         inputRec.pme_order   = pmeOrder;
 103
 104         /* PME initialization call which checks the inputs and computes the B-spline moduli according to the grid sizes. */
 105         PmeSafePointer pme = pmeInitEmpty(&inputRec);
 106
 107         /* Setting up the checker */
 108         TestReferenceData    refData;
 109         TestReferenceChecker checker(refData.rootChecker());
 110         checker.setDefaultTolerance(relativeToleranceAsPrecisionDependentUlp(
 111                 1.0, c_splineModuliSinglePrecisionUlps, getSplineModuliDoublePrecisionUlps(pmeOrder + 1)));
 112
 113         /* Perform a correctness check */
 114         const char* dimString[] = { "X", "Y", "Z" };
 115         for (int i = 0; i < DIM; i++)
 116         {
 117             checker.checkSequenceArray(gridSize[i], pme->bsp_mod[i], dimString[i]);
 118         }
 119     }
 120 };
 121
 122 // Different aliases are needed to reuse the test class without instantiating tests more than once
 123 //! Failure test alias
 124 using PmeBSplineModuliFailureTest = PmeBSplineModuliTest;
 125 TEST_P(PmeBSplineModuliFailureTest, Throws)
 126 {
 127     EXPECT_THROW_GMX(runTest(), InconsistentInputError);
 128 }
 129 //! Correctness test alias
 130 using PmeBSplineModuliCorrectnessTest = PmeBSplineModuliTest;
 131 TEST_P(PmeBSplineModuliCorrectnessTest, ReproducesValues)
 132 {
 133     EXPECT_NO_THROW_GMX(runTest());
 134 }
 135
 136 /* Invalid input instances */
 137
 138 //! Sane interpolation order
 139 const int sanePmeOrder = 4;
 140 //! Sane grid size
 141 const IVec saneGridSize = { 32, 25, 47 };
 142 /*! \brief Hand-picked invalid input for the exception tests */
 143 std::vector<BSplineModuliInputParameters> const invalidInputs{
 144     /* Invalid grid sizes */
 145     BSplineModuliInputParameters{ IVec{ -1, 10, 10 }, sanePmeOrder, ModuliType::P3M },
 146     BSplineModuliInputParameters{ IVec{ 40, 0, 20 }, sanePmeOrder, ModuliType::P3M },
 147     BSplineModuliInputParameters{ IVec{ 64, 2, 64 }, sanePmeOrder, ModuliType::PME },
 148     /* Invalid interpolation orders */
 149     BSplineModuliInputParameters{
 150             saneGridSize, 8 + 1, ModuliType::P3M // P3M only supports orders up to 8
 151     },
 152     BSplineModuliInputParameters{ saneGridSize, PME_ORDER_MAX + 1, ModuliType::PME },
 153 };
 154
 155 /*! \brief Instantiation of the PME B-spline moduli creation test with invalid input */
 156 INSTANTIATE_TEST_CASE_P(InsaneInput, PmeBSplineModuliFailureTest, ::testing::ValuesIn(invalidInputs));
 157
 158 /* Valid input instances */
 159
 160 //! A couple of valid inputs for grid sizes. It is good to test both even and odd dimensions.
 161 std::vector<IVec> const sampleGridSizes{ IVec{ 64, 32, 64 }, IVec{ 57, 84, 29 } };
 162
 163 /*! \brief Instantiation of the PME B-spline moduli creation test with valid input - up to order of 8 */
 164 INSTANTIATE_TEST_CASE_P(SaneInput1,
 165                         PmeBSplineModuliCorrectnessTest,
 166                         ::testing::Combine(::testing::ValuesIn(sampleGridSizes),
 167                                            ::testing::Range(3, 8 + 1),
 168                                            ::testing::Values(ModuliType::PME, ModuliType::P3M)));
 169 } // namespace
 170 } // namespace test
 171 } // namespace gmx