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 //! Simple PME initialization (no atom data)
 122 PmeSafePointer pmeInitEmpty(const t_inputrec *inputRec,
 123                             CodePath mode = CodePath::CPU,
 124                             const gmx_device_info_t *gpuInfo = nullptr,
 125                             PmeGpuProgramHandle pmeGpuProgram = nullptr,
 126                             const Matrix3x3 &box = {{1.0F, 0.0F, 0.0F, 0.0F, 1.0F, 0.0F, 0.0F, 0.0F, 1.0F}},
 127                             real ewaldCoeff_q = 0.0F, real ewaldCoeff_lj = 0.0F);
 128 //! PME initialization with atom data and system box
 129 PmeSafePointer pmeInitAtoms(const t_inputrec                        *inputRec,
 130                             CodePath                                 mode,
 131                             const gmx_device_info_t                 *gpuInfo,
 132                             PmeGpuProgramHandle                      pmeGpuProgram,
 133                             const CoordinatesVector                 &coordinates,
 134                             const ChargesVector                     &charges,
 135                             const Matrix3x3                         &box,
 136                             std::shared_ptr<StatePropagatorDataGpu>  stateGpu
 137                             );
 138 //! PME spline computation and charge spreading
 139 void pmePerformSplineAndSpread(gmx_pme_t *pme, CodePath mode,
 140                                bool computeSplines, bool spreadCharges);
 141 //! PME solving
 142 void pmePerformSolve(const gmx_pme_t *pme, CodePath mode,
 143                      PmeSolveAlgorithm method, real cellVolume,
 144                      GridOrdering gridOrdering, bool computeEnergyAndVirial);
 145 //! PME force gathering
 146 void pmePerformGather(gmx_pme_t *pme, CodePath mode,
 147                       PmeForceOutputHandling inputTreatment, ForcesVector &forces); //NOLINT(google-runtime-references)
 148 //! PME test finalization before fetching the outputs
 149 void pmeFinalizeTest(const gmx_pme_t *pme, CodePath mode);
 150
 151 // PME state setters
 152
 153 //! Setting atom spline values or derivatives to be used in spread/gather
 154 void pmeSetSplineData(const gmx_pme_t *pme, CodePath mode,
 155                       const SplineParamsDimVector &splineValues, PmeSplineDataType type, int dimIndex);
 156 //! Setting gridline indices be used in spread/gather
 157 void pmeSetGridLineIndices(gmx_pme_t *pme, CodePath mode,
 158                            const GridLineIndicesVector &gridLineIndices);
 159 //! Setting real grid to be used in gather
 160 void pmeSetRealGrid(const gmx_pme_t *pme, CodePath mode,
 161                     const SparseRealGridValuesInput &gridValues);
 162 void pmeSetComplexGrid(const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering,
 163                        const SparseComplexGridValuesInput &gridValues);
 164
 165 // PME state getters
 166
 167 //! Getting the single dimension's spline values or derivatives
 168 SplineParamsDimVector pmeGetSplineData(const gmx_pme_t *pme, CodePath mode,
 169                                        PmeSplineDataType type, int dimIndex);
 170 //! Getting the gridline indices
 171 GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t *pme, CodePath mode);
 172 //! Getting the real grid (spreading output of pmePerformSplineAndSpread())
 173 SparseRealGridValuesOutput pmeGetRealGrid(const gmx_pme_t *pme, CodePath mode);
 174 //! Getting the complex grid output of pmePerformSolve()
 175 SparseComplexGridValuesOutput pmeGetComplexGrid(const gmx_pme_t *pme, CodePath mode,
 176                                                 GridOrdering gridOrdering);
 177 //! Getting the reciprocal energy and virial
 178 PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t *pme, CodePath mode,
 179                                           PmeSolveAlgorithm method);
 180 }  // namespace test
 181 }  // namespace gmx
 182
 183 #endif