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37 * Describes common routines and types for PME tests.
39 * \author Aleksei Iupinov <a.yupinov@gmail.com>
40 * \ingroup module_ewald
42 #ifndef GMX_EWALD_PME_TEST_COMMON_H
43 #define GMX_EWALD_PME_TEST_COMMON_H
49 #include <gtest/gtest.h>
51 #include "gromacs/ewald/pme.h"
52 #include "gromacs/ewald/pme_gpu_internal.h"
53 #include "gromacs/math/gmxcomplex.h"
54 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
55 #include "gromacs/utility/arrayref.h"
56 #include "gromacs/utility/unique_cptr.h"
58 #include "testhardwarecontexts.h"
65 // Convenience typedefs
66 //! A safe pointer type for PME.
67 typedef gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> PmeSafePointer;
69 typedef ArrayRef<const real> ChargesVector;
71 typedef std::vector<RVec> CoordinatesVector;
73 typedef ArrayRef<RVec> ForcesVector;
75 typedef ArrayRef<const IVec> GridLineIndicesVector;
76 /*! \brief Spline parameters (theta or dtheta).
77 * A reference to a single dimension's spline data; this means (atomCount * pmeOrder) values or derivatives.
79 typedef ArrayRef<const real> SplineParamsDimVector;
80 /*! \brief Spline parameters (theta or dtheta) in all 3 dimensions
82 typedef std::array<SplineParamsDimVector, DIM> SplineParamsVector;
84 //! Non-zero grid values for test input; keys are 3d indices (IVec)
85 template<typename ValueType>
86 using SparseGridValuesInput = std::map<IVec, ValueType>;
87 //! Non-zero real grid values
88 typedef SparseGridValuesInput<real> SparseRealGridValuesInput;
89 //! Non-zero complex grid values
90 typedef SparseGridValuesInput<t_complex> SparseComplexGridValuesInput;
91 //! Non-zero grid values for test output; keys are string representations of the cells' 3d indices (IVec); this allows for better sorting.
92 template<typename ValueType>
93 using SparseGridValuesOutput = std::map<std::string, ValueType>;
94 //! Non-zero real grid values
95 typedef SparseGridValuesOutput<real> SparseRealGridValuesOutput;
96 //! Non-zero complex grid values
97 typedef SparseGridValuesOutput<t_complex> SparseComplexGridValuesOutput;
98 //! TODO: make proper C++ matrix for the whole Gromacs, get rid of this
99 typedef std::array<real, DIM * DIM> Matrix3x3;
101 enum class PmeSolveAlgorithm
109 //! Tells if this generally valid PME input is supported for this mode
110 bool pmeSupportsInputForMode(const gmx_hw_info_t& hwinfo, const t_inputrec* inputRec, CodePath mode);
112 //! Spline moduli are computed in double precision, so they're very good in single precision
113 constexpr int64_t c_splineModuliSinglePrecisionUlps = 1;
114 /*! \brief For double precision checks, the recursive interpolation
115 * and use of trig functions in make_dft_mod require a lot more flops,
116 * and thus opportunity for deviation between implementations. */
117 uint64_t getSplineModuliDoublePrecisionUlps(int splineOrder);
121 //! PME initialization
122 PmeSafePointer pmeInitWrapper(const t_inputrec* inputRec,
124 const gmx_device_info_t* gpuInfo,
125 const PmeGpuProgram* pmeGpuProgram,
126 const Matrix3x3& box,
127 real ewaldCoeff_q = 1.0F,
128 real ewaldCoeff_lj = 1.0F);
129 //! Simple PME initialization (no atom data)
130 PmeSafePointer pmeInitEmpty(const t_inputrec* inputRec,
131 CodePath mode = CodePath::CPU,
132 const gmx_device_info_t* gpuInfo = nullptr,
133 const PmeGpuProgram* pmeGpuProgram = nullptr,
134 const Matrix3x3& box = { { 1.0F, 0.0F, 0.0F, 0.0F, 1.0F, 0.0F, 0.0F, 0.0F, 1.0F } },
135 real ewaldCoeff_q = 0.0F,
136 real ewaldCoeff_lj = 0.0F);
137 //! Make a GPU state-propagator manager
138 std::unique_ptr<StatePropagatorDataGpu> makeStatePropagatorDataGpu(const gmx_pme_t& pme);
139 //! PME initialization with atom data and system box
140 void pmeInitAtoms(gmx_pme_t* pme,
141 StatePropagatorDataGpu* stateGpu,
143 const CoordinatesVector& coordinates,
144 const ChargesVector& charges);
145 //! PME spline computation and charge spreading
146 void pmePerformSplineAndSpread(gmx_pme_t* pme, CodePath mode, bool computeSplines, bool spreadCharges);
148 void pmePerformSolve(const gmx_pme_t* pme,
150 PmeSolveAlgorithm method,
152 GridOrdering gridOrdering,
153 bool computeEnergyAndVirial);
154 //! PME force gathering
155 void pmePerformGather(gmx_pme_t* pme,
157 PmeForceOutputHandling inputTreatment,
158 ForcesVector& forces); //NOLINT(google-runtime-references)
159 //! PME test finalization before fetching the outputs
160 void pmeFinalizeTest(const gmx_pme_t* pme, CodePath mode);
164 //! Setting atom spline values or derivatives to be used in spread/gather
165 void pmeSetSplineData(const gmx_pme_t* pme,
167 const SplineParamsDimVector& splineValues,
168 PmeSplineDataType type,
170 //! Setting gridline indices be used in spread/gather
171 void pmeSetGridLineIndices(gmx_pme_t* pme, CodePath mode, const GridLineIndicesVector& gridLineIndices);
172 //! Setting real grid to be used in gather
173 void pmeSetRealGrid(const gmx_pme_t* pme, CodePath mode, const SparseRealGridValuesInput& gridValues);
174 void pmeSetComplexGrid(const gmx_pme_t* pme,
176 GridOrdering gridOrdering,
177 const SparseComplexGridValuesInput& gridValues);
181 //! Getting the single dimension's spline values or derivatives
182 SplineParamsDimVector pmeGetSplineData(const gmx_pme_t* pme, CodePath mode, PmeSplineDataType type, int dimIndex);
183 //! Getting the gridline indices
184 GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t* pme, CodePath mode);
185 //! Getting the real grid (spreading output of pmePerformSplineAndSpread())
186 SparseRealGridValuesOutput pmeGetRealGrid(const gmx_pme_t* pme, CodePath mode);
187 //! Getting the complex grid output of pmePerformSolve()
188 SparseComplexGridValuesOutput pmeGetComplexGrid(const gmx_pme_t* pme, CodePath mode, GridOrdering gridOrdering);
189 //! Getting the reciprocal energy and virial
190 PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t* pme, CodePath mode, PmeSolveAlgorithm method);