src/gromacs/ewald/tests/pmetestcommon.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2016,2017,2018,2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  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/utility/arrayref.h"
  55 #include "gromacs/utility/unique_cptr.h"
  56
  57 #include "testhardwarecontexts.h"
  58
  59 namespace gmx
  60 {
  61 namespace test
  62 {
  63
  64 // Convenience typedefs
  65 //! A safe pointer type for PME.
  66 typedef gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> PmeSafePointer;
  67 //! Charges
  68 typedef ArrayRef<const real> ChargesVector;
  69 //! Coordinates
  70 typedef std::vector<RVec> CoordinatesVector;
  71 //! Forces
  72 typedef ArrayRef<RVec> ForcesVector;
  73 //! Gridline indices
  74 typedef ArrayRef<const IVec> GridLineIndicesVector;
  75 /*! \brief Spline parameters (theta or dtheta).
  76  * A reference to a single dimension's spline data; this means (atomCount * pmeOrder) values or derivatives.
  77  */
  78 typedef ArrayRef<const real> SplineParamsDimVector;
  79 /*! \brief Spline parameters (theta or dtheta) in all 3 dimensions
  80  */
  81 typedef std::array<SplineParamsDimVector, DIM> SplineParamsVector;
  82
  83 //! Non-zero grid values for test input; keys are 3d indices (IVec)
  84 template<typename ValueType>using SparseGridValuesInput = std::map<IVec, ValueType>;
  85 //! Non-zero real grid values
  86 typedef SparseGridValuesInput<real> SparseRealGridValuesInput;
  87 //! Non-zero complex grid values
  88 typedef SparseGridValuesInput<t_complex> SparseComplexGridValuesInput;
  89 //! Non-zero grid values for test output; keys are string representations of the cells' 3d indices (IVec); this allows for better sorting.
  90 template<typename ValueType>using SparseGridValuesOutput = std::map<std::string, ValueType>;
  91 //! Non-zero real grid values
  92 typedef SparseGridValuesOutput<real> SparseRealGridValuesOutput;
  93 //! Non-zero complex grid values
  94 typedef SparseGridValuesOutput<t_complex> SparseComplexGridValuesOutput;
  95 //! TODO: make proper C++ matrix for the whole Gromacs, get rid of this
  96 typedef std::array<real, DIM * DIM> Matrix3x3;
  97 //! PME solver type
  98 enum class PmeSolveAlgorithm
  99 {
 100     Coulomb,
 101     LennardJones,
 102 };
 103
 104 // Misc.
 105
 106 //! Tells if this generally valid PME input is supported for this mode
 107 bool pmeSupportsInputForMode(const gmx_hw_info_t &hwinfo,
 108                              const t_inputrec    *inputRec,
 109                              CodePath             mode);
 110
 111 //! Spline moduli are computed in double precision, so they're very good in single precision
 112 constexpr int64_t c_splineModuliSinglePrecisionUlps = 1;
 113 /*! \brief For double precision checks, the recursive interpolation
 114  * and use of trig functions in make_dft_mod require a lot more flops,
 115  * and thus opportunity for deviation between implementations. */
 116 uint64_t getSplineModuliDoublePrecisionUlps(int splineOrder);
 117
 118 // PME stages
 119
 120 //! Simple PME initialization (no atom data)
 121 PmeSafePointer pmeInitEmpty(const t_inputrec *inputRec,
 122                             CodePath mode = CodePath::CPU,
 123                             const gmx_device_info_t *gpuInfo = nullptr,
 124                             PmeGpuProgramHandle pmeGpuProgram = nullptr,
 125                             const Matrix3x3 &box = {{1.0F, 0.0F, 0.0F, 0.0F, 1.0F, 0.0F, 0.0F, 0.0F, 1.0F}},
 126                             real ewaldCoeff_q = 0.0F, real ewaldCoeff_lj = 0.0F);
 127 //! PME initialization with atom data and system box
 128 PmeSafePointer pmeInitAtoms(const t_inputrec         *inputRec,
 129                             CodePath                  mode,
 130                             const gmx_device_info_t  *gpuInfo,
 131                             PmeGpuProgramHandle       pmeGpuProgram,
 132                             const CoordinatesVector  &coordinates,
 133                             const ChargesVector      &charges,
 134                             const Matrix3x3          &box
 135                             );
 136 //! PME spline computation and charge spreading
 137 void pmePerformSplineAndSpread(gmx_pme_t *pme, CodePath mode,
 138                                bool computeSplines, bool spreadCharges);
 139 //! PME solving
 140 void pmePerformSolve(const gmx_pme_t *pme, CodePath mode,
 141                      PmeSolveAlgorithm method, real cellVolume,
 142                      GridOrdering gridOrdering, bool computeEnergyAndVirial);
 143 //! PME force gathering
 144 void pmePerformGather(gmx_pme_t *pme, CodePath mode,
 145                       PmeForceOutputHandling inputTreatment, ForcesVector &forces); //NOLINT(google-runtime-references)
 146 //! PME test finalization before fetching the outputs
 147 void pmeFinalizeTest(const gmx_pme_t *pme, CodePath mode);
 148
 149 // PME state setters
 150
 151 //! Setting atom spline values or derivatives to be used in spread/gather
 152 void pmeSetSplineData(const gmx_pme_t *pme, CodePath mode,
 153                       const SplineParamsDimVector &splineValues, PmeSplineDataType type, int dimIndex);
 154 //! Setting gridline indices be used in spread/gather
 155 void pmeSetGridLineIndices(gmx_pme_t *pme, CodePath mode,
 156                            const GridLineIndicesVector &gridLineIndices);
 157 //! Setting real grid to be used in gather
 158 void pmeSetRealGrid(const gmx_pme_t *pme, CodePath mode,
 159                     const SparseRealGridValuesInput &gridValues);
 160 void pmeSetComplexGrid(const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering,
 161                        const SparseComplexGridValuesInput &gridValues);
 162
 163 // PME state getters
 164
 165 //! Getting the single dimension's spline values or derivatives
 166 SplineParamsDimVector pmeGetSplineData(const gmx_pme_t *pme, CodePath mode,
 167                                        PmeSplineDataType type, int dimIndex);
 168 //! Getting the gridline indices
 169 GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t *pme, CodePath mode);
 170 //! Getting the real grid (spreading output of pmePerformSplineAndSpread())
 171 SparseRealGridValuesOutput pmeGetRealGrid(const gmx_pme_t *pme, CodePath mode);
 172 //! Getting the complex grid output of pmePerformSolve()
 173 SparseComplexGridValuesOutput pmeGetComplexGrid(const gmx_pme_t *pme, CodePath mode,
 174                                                 GridOrdering gridOrdering);
 175 //! Getting the reciprocal energy and virial
 176 PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t *pme, CodePath mode,
 177                                           PmeSolveAlgorithm method);
 178 }  // namespace test
 179 }  // namespace gmx
 180
 181 #endif