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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 "gromacs/ewald/pme.h"
50 #include "gromacs/utility/arrayref.h"
51 #include "gromacs/utility/unique_cptr.h"
60 // Convenience typedefs
61 //! A safe pointer type for PME.
62 typedef gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> PmeSafePointer;
64 typedef ConstArrayRef<real> ChargesVector;
66 typedef std::vector<RVec> CoordinatesVector;
68 typedef ArrayRef<RVec> ForcesVector;
70 typedef ConstArrayRef<IVec> GridLineIndicesVector;
71 //! Type of spline data
72 enum class PmeSplineDataType
77 /*! \brief Spline parameters (theta or dtheta).
78 * A reference to a single dimension's spline data; this means (atomCount * pmeOrder) values or derivatives.
80 typedef ConstArrayRef<real> SplineParamsDimVector;
81 /*! \brief Spline parameters (theta or dtheta) in all 3 dimensions
83 typedef std::array<SplineParamsDimVector, DIM> SplineParamsVector;
85 //! Non-zero grid values for test input; keys are 3d indices (IVec)
86 template<typename ValueType>using SparseGridValuesInput = std::map<IVec, ValueType>;
87 //! Non-zero real grid values
88 typedef SparseGridValuesInput<real> SparseRealGridValuesInput;
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;
94 //! TODO: make proper C++ matrix for the whole Gromacs, get rid of this
95 typedef std::array<real, DIM * DIM> Matrix3x3;
96 //! PME code path being tested
99 CPU, // serial CPU code
101 //! PME gathering input forces treatment
102 enum class PmeGatherInputHandling
110 //! Simple PME initialization based on input, no atom data; only good for testing the initialization stage
111 PmeSafePointer pmeInitEmpty(const t_inputrec *inputRec);
112 //! PME initialization with atom data and system box
113 PmeSafePointer pmeInitWithAtoms(const t_inputrec *inputRec,
114 const CoordinatesVector &coordinates,
115 const ChargesVector &charges,
118 //! PME spline computation and charge spreading
119 void pmePerformSplineAndSpread(gmx_pme_t *pme, CodePath mode,
120 bool computeSplines, bool spreadCharges);
121 //! PME force gathering
122 void pmePerformGather(gmx_pme_t *pme, CodePath mode,
123 PmeGatherInputHandling inputTreatment, ForcesVector &forces);
127 //! Setting atom spline values or derivatives to be used in spread/gather
128 void pmeSetSplineData(const gmx_pme_t *pme, CodePath mode,
129 const SplineParamsDimVector &splineValues, PmeSplineDataType type, int dimIndex);
130 //! Setting gridline indices be used in spread/gather
131 void pmeSetGridLineIndices(const gmx_pme_t *pme, CodePath mode,
132 const GridLineIndicesVector &gridLineIndices);
133 //! Setting real grid to be used in gather
134 void pmeSetRealGrid(const gmx_pme_t *pme, CodePath mode,
135 const SparseRealGridValuesInput &gridValues);
139 //! Getting the single dimension's spline values or derivatives
140 SplineParamsDimVector pmeGetSplineData(const gmx_pme_t *pme, CodePath mode,
141 PmeSplineDataType type, int dimIndex);
142 //! Getting the gridline indices
143 GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t *pme, CodePath mode);
144 //! Getting the real grid (spreading output of PmePerformSplineAndSpread())
145 SparseRealGridValuesOutput pmeGetRealGrid(const gmx_pme_t *pme, CodePath mode);