src/gromacs/ewald/tests/pmetestcommon.h

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  35 /*! \internal \file
  36  * \brief
  37  * Describes common routines and types for PME tests.
  38  *
  39  * \author Aleksei Iupinov <a.yupinov@gmail.com>
  40  * \ingroup module_ewald
  41  */
  42 #ifndef GMX_EWALD_PME_TEST_COMMON_H
  43 #define GMX_EWALD_PME_TEST_COMMON_H
  44
  45 #include <array>
  46 #include <map>
  47 #include <vector>
  48
  49 #include <gtest/gtest.h>
  50
  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"
  57
  58 #include "testhardwarecontexts.h"
  59
  60 namespace gmx
  61 {
  62 namespace test
  63 {
  64
  65 // Convenience typedefs
  66 //! A safe pointer type for PME.
  67 typedef gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> PmeSafePointer;
  68 //! Charges
  69 typedef ArrayRef<const real> ChargesVector;
  70 //! Coordinates
  71 typedef std::vector<RVec> CoordinatesVector;
  72 //! Forces
  73 typedef ArrayRef<RVec> ForcesVector;
  74 //! Gridline indices
  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.
  78  */
  79 typedef ArrayRef<const real> SplineParamsDimVector;
  80 /*! \brief Spline parameters (theta or dtheta) in all 3 dimensions
  81  */
  82 typedef std::array<SplineParamsDimVector, DIM> SplineParamsVector;
  83
  84 //! Non-zero grid values for test input; keys are 3d indices (IVec)
  85 template<typename ValueType>using SparseGridValuesInput = std::map<IVec, ValueType>;
  86 //! Non-zero real grid values
  87 typedef SparseGridValuesInput<real> SparseRealGridValuesInput;
  88 //! Non-zero complex grid values
  89 typedef SparseGridValuesInput<t_complex> SparseComplexGridValuesInput;
  90 //! Non-zero grid values for test output; keys are string representations of the cells' 3d indices (IVec); this allows for better sorting.
  91 template<typename ValueType>using SparseGridValuesOutput = std::map<std::string, ValueType>;
  92 //! Non-zero real grid values
  93 typedef SparseGridValuesOutput<real> SparseRealGridValuesOutput;
  94 //! Non-zero complex grid values
  95 typedef SparseGridValuesOutput<t_complex> SparseComplexGridValuesOutput;
  96 //! TODO: make proper C++ matrix for the whole Gromacs, get rid of this
  97 typedef std::array<real, DIM * DIM> Matrix3x3;
  98 //! PME solver type
  99 enum class PmeSolveAlgorithm
 100 {
 101     Coulomb,
 102     LennardJones,
 103 };
 104
 105 // Misc.
 106
 107 //! Tells if this generally valid PME input is supported for this mode
 108 bool pmeSupportsInputForMode(const gmx_hw_info_t &hwinfo,
 109                              const t_inputrec    *inputRec,
 110                              CodePath             mode);
 111
 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);
 118
 119 // PME stages
 120
 121 //! PME initialization
 122 PmeSafePointer pmeInitWrapper(const t_inputrec         *inputRec,
 123                               CodePath                  mode,
 124                               const gmx_device_info_t  *gpuInfo,
 125                               PmeGpuProgramHandle       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                             PmeGpuProgramHandle 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, real ewaldCoeff_lj = 0.0F);
 136 //! Make a GPU state-propagator manager
 137 StatePropagatorDataGpu
 138 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,
 142                   CodePath                 mode,
 143                   const CoordinatesVector &coordinates,
 144                   const ChargesVector     &charges);
 145 //! PME spline computation and charge spreading
 146 void pmePerformSplineAndSpread(gmx_pme_t *pme, CodePath mode,
 147                                bool computeSplines, bool spreadCharges);
 148 //! PME solving
 149 void pmePerformSolve(const gmx_pme_t *pme, CodePath mode,
 150                      PmeSolveAlgorithm method, real cellVolume,
 151                      GridOrdering gridOrdering, bool computeEnergyAndVirial);
 152 //! PME force gathering
 153 void pmePerformGather(gmx_pme_t *pme, CodePath mode,
 154                       PmeForceOutputHandling inputTreatment, ForcesVector &forces); //NOLINT(google-runtime-references)
 155 //! PME test finalization before fetching the outputs
 156 void pmeFinalizeTest(const gmx_pme_t *pme, CodePath mode);
 157
 158 // PME state setters
 159
 160 //! Setting atom spline values or derivatives to be used in spread/gather
 161 void pmeSetSplineData(const gmx_pme_t *pme, CodePath mode,
 162                       const SplineParamsDimVector &splineValues, PmeSplineDataType type, int dimIndex);
 163 //! Setting gridline indices be used in spread/gather
 164 void pmeSetGridLineIndices(gmx_pme_t *pme, CodePath mode,
 165                            const GridLineIndicesVector &gridLineIndices);
 166 //! Setting real grid to be used in gather
 167 void pmeSetRealGrid(const gmx_pme_t *pme, CodePath mode,
 168                     const SparseRealGridValuesInput &gridValues);
 169 void pmeSetComplexGrid(const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering,
 170                        const SparseComplexGridValuesInput &gridValues);
 171
 172 // PME state getters
 173
 174 //! Getting the single dimension's spline values or derivatives
 175 SplineParamsDimVector pmeGetSplineData(const gmx_pme_t *pme, CodePath mode,
 176                                        PmeSplineDataType type, int dimIndex);
 177 //! Getting the gridline indices
 178 GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t *pme, CodePath mode);
 179 //! Getting the real grid (spreading output of pmePerformSplineAndSpread())
 180 SparseRealGridValuesOutput pmeGetRealGrid(const gmx_pme_t *pme, CodePath mode);
 181 //! Getting the complex grid output of pmePerformSolve()
 182 SparseComplexGridValuesOutput pmeGetComplexGrid(const gmx_pme_t *pme, CodePath mode,
 183                                                 GridOrdering gridOrdering);
 184 //! Getting the reciprocal energy and virial
 185 PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t *pme, CodePath mode,
 186                                           PmeSolveAlgorithm method);
 187 }  // namespace test
 188 }  // namespace gmx
 189
 190 #endif