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37 * Implements PME solving tests.
39 * \author Aleksei Iupinov <a.yupinov@gmail.com>
40 * \ingroup module_ewald
47 #include <gmock/gmock.h>
49 #include "gromacs/mdtypes/inputrec.h"
50 #include "gromacs/utility/stringutil.h"
52 #include "testutils/refdata.h"
53 #include "testutils/testasserts.h"
55 #include "pmetestcommon.h"
63 /*! \brief Convenience typedef of the test input parameters - unit cell box, complex grid dimensions, complex grid values,
64 * electrostatic constant epsilon_r, Ewald splitting parameters ewaldcoeff_q and ewaldcoeff_lj, solver type
65 * Output: transformed local grid (Fourier space); optionally reciprocal energy and virial matrix.
67 * Implement and test Lorentz-Berthelot
69 typedef std::tuple<Matrix3x3, IVec, SparseComplexGridValuesInput, double, double, double, PmeSolveAlgorithm> SolveInputParameters;
72 class PmeSolveTest : public ::testing::TestWithParam<SolveInputParameters>
75 //! Default constructor
76 PmeSolveTest() = default;
81 /* Getting the input */
84 SparseComplexGridValuesInput nonZeroGridValues;
88 PmeSolveAlgorithm method;
89 std::tie(box, gridSize, nonZeroGridValues, epsilon_r, ewaldCoeff_q, ewaldCoeff_lj, method) = GetParam();
91 /* Storing the input where it's needed, running the test */
93 inputRec.nkx = gridSize[XX];
94 inputRec.nky = gridSize[YY];
95 inputRec.nkz = gridSize[ZZ];
96 inputRec.pme_order = 4;
97 inputRec.coulombtype = eelPME;
98 inputRec.epsilon_r = epsilon_r;
101 case PmeSolveAlgorithm::Coulomb:
104 case PmeSolveAlgorithm::LennardJones:
105 inputRec.vdwtype = evdwPME;
109 GMX_THROW(InternalError("Unknown PME solver"));
112 TestReferenceData refData;
113 const std::map<CodePath, std::string> modesToTest = {{CodePath::CPU, "CPU"}};
114 for (const auto &mode : modesToTest)
116 std::map<GridOrdering, std::string> gridOrderingsToTest = {{GridOrdering::YZX, "YZX"}};
117 for (const auto &gridOrdering : gridOrderingsToTest)
119 for (bool computeEnergyAndVirial : {false, true})
121 /* Describing the test*/
122 SCOPED_TRACE(formatString("Testing solving (%s, %s, %s energy/virial) with %s for PME grid size %d %d %d, Ewald coefficients %g %g",
123 (method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
124 gridOrdering.second.c_str(), computeEnergyAndVirial ? "with" : "without",
126 gridSize[XX], gridSize[YY], gridSize[ZZ],
127 ewaldCoeff_q, ewaldCoeff_lj
130 /* Running the test */
131 PmeSafePointer pmeSafe = pmeInitEmpty(&inputRec, box, ewaldCoeff_q, ewaldCoeff_lj);
132 pmeSetComplexGrid(pmeSafe.get(), mode.first, gridOrdering.first, nonZeroGridValues);
133 const real cellVolume = box[0] * box[4] * box[8];
134 //FIXME - this is box[XX][XX] * box[YY][YY] * box[ZZ][ZZ], should be stored in the PME structure
135 pmePerformSolve(pmeSafe.get(), mode.first, method, cellVolume, gridOrdering.first, computeEnergyAndVirial);
137 /* Check the outputs */
138 TestReferenceChecker checker(refData.rootChecker());
139 const auto ulpTolerance = 200;
140 checker.setDefaultTolerance(relativeToleranceAsUlp(10.0, ulpTolerance));
142 SparseComplexGridValuesOutput nonZeroGridValuesOutput = pmeGetComplexGrid(pmeSafe.get(), mode.first, gridOrdering.first);
143 /* Transformed grid */
144 TestReferenceChecker gridValuesChecker(checker.checkCompound("NonZeroGridValues", "ComplexSpaceGrid"));
145 const auto ulpToleranceGrid = 50;
146 gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
147 for (const auto &point : nonZeroGridValuesOutput)
149 // we want an additional safeguard for denormal numbers as they cause an exception in string conversion;
150 // however, using GMX_REAL_MIN causes an "unused item warning" for single precision builds
151 if (fabs(point.second.re) >= GMX_FLOAT_MIN)
153 gridValuesChecker.checkReal(point.second.re, (point.first + " re").c_str());
155 if (fabs(point.second.im) >= GMX_FLOAT_MIN)
157 gridValuesChecker.checkReal(point.second.im, (point.first + " im").c_str());
161 if (computeEnergyAndVirial)
165 std::tie(energy, virial) = pmeGetReciprocalEnergyAndVirial(pmeSafe.get(), mode.first, method);
167 checker.checkReal(energy, "Energy");
169 TestReferenceChecker virialChecker(checker.checkCompound("Matrix", "Virial"));
170 virialChecker.setDefaultTolerance(relativeToleranceAsUlp(1000, 30));
171 for (int i = 0; i < DIM; i++)
173 for (int j = 0; j <= i; j++)
175 std::string valueId = formatString("Cell %d %d", i, j);
176 virialChecker.checkReal(virial[i * DIM + j], valueId.c_str());
186 /*! \brief Test for PME solving */
187 TEST_P(PmeSolveTest, ReproducesOutputs)
189 EXPECT_NO_THROW(runTest());
192 /* Valid input instances */
194 //! A couple of valid inputs for boxes.
195 static std::vector<Matrix3x3> const c_sampleBoxes
211 //! A couple of valid inputs for grid sizes
212 static std::vector<IVec> const c_sampleGridSizes
222 //! Moved out from instantiations for readability
223 const auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
224 //! Moved out from instantiations for readability
225 const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
227 //! 2 sample complex grids - only non-zero values have to be listed
228 static std::vector<SparseComplexGridValuesInput> const c_sampleGrids
230 SparseComplexGridValuesInput {{
261 SparseComplexGridValuesInput {{
288 //! Moved out from instantiations for readability
289 const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids);
290 //! Moved out from instantiations for readability
291 const auto c_inputEpsilon_r = ::testing::Values(1.2);
292 //! Moved out from instantiations for readability
293 const auto c_inputEwaldCoeff_q = ::testing::Values(2.0);
294 //! Moved out from instantiations for readability
295 const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
296 //! Moved out from instantiations for readability
297 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
299 //! Instantiation of the PME solving test
300 INSTANTIATE_TEST_CASE_P(SaneInput, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
301 c_inputEpsilon_r, c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj, c_inputMethods));
303 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
304 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
305 c_inputEpsilon_r, ::testing::Values(0.4), c_inputEwaldCoeff_lj,
306 ::testing::Values(PmeSolveAlgorithm::Coulomb)));
308 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
309 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
310 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
311 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
312 c_inputEpsilon_r, c_inputEwaldCoeff_q, ::testing::Values(2.35),
313 ::testing::Values(PmeSolveAlgorithm::LennardJones)));
315 //! A few more instances to check that different epsilon_r actually affects results of all solvers
316 INSTANTIATE_TEST_CASE_P(DifferentEpsilonR, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
317 testing::Values(1.9), c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj,