typedef std::array<SplineParamsDimVector, DIM> SplineParamsVector;
//! Non-zero grid values for test input; keys are 3d indices (IVec)
-template<typename ValueType>using SparseGridValuesInput = std::map<IVec, ValueType>;
+template<typename ValueType>
+using SparseGridValuesInput = std::map<IVec, ValueType>;
//! Non-zero real grid values
typedef SparseGridValuesInput<real> SparseRealGridValuesInput;
//! Non-zero complex grid values
typedef SparseGridValuesInput<t_complex> SparseComplexGridValuesInput;
//! Non-zero grid values for test output; keys are string representations of the cells' 3d indices (IVec); this allows for better sorting.
-template<typename ValueType>using SparseGridValuesOutput = std::map<std::string, ValueType>;
+template<typename ValueType>
+using SparseGridValuesOutput = std::map<std::string, ValueType>;
//! Non-zero real grid values
typedef SparseGridValuesOutput<real> SparseRealGridValuesOutput;
//! Non-zero complex grid values
// Misc.
//! Tells if this generally valid PME input is supported for this mode
-bool pmeSupportsInputForMode(const gmx_hw_info_t &hwinfo,
- const t_inputrec *inputRec,
- CodePath mode);
+bool pmeSupportsInputForMode(const gmx_hw_info_t& hwinfo, const t_inputrec* inputRec, CodePath mode);
//! Spline moduli are computed in double precision, so they're very good in single precision
constexpr int64_t c_splineModuliSinglePrecisionUlps = 1;
// PME stages
//! PME initialization
-PmeSafePointer pmeInitWrapper(const t_inputrec *inputRec,
- CodePath mode,
- const gmx_device_info_t *gpuInfo,
- PmeGpuProgramHandle pmeGpuProgram,
- const Matrix3x3 &box,
- real ewaldCoeff_q = 1.0F,
- real ewaldCoeff_lj = 1.0F);
+PmeSafePointer pmeInitWrapper(const t_inputrec* inputRec,
+ CodePath mode,
+ const gmx_device_info_t* gpuInfo,
+ PmeGpuProgramHandle pmeGpuProgram,
+ const Matrix3x3& box,
+ real ewaldCoeff_q = 1.0F,
+ real ewaldCoeff_lj = 1.0F);
//! Simple PME initialization (no atom data)
-PmeSafePointer pmeInitEmpty(const t_inputrec *inputRec,
- CodePath mode = CodePath::CPU,
- const gmx_device_info_t *gpuInfo = nullptr,
- PmeGpuProgramHandle pmeGpuProgram = nullptr,
- const Matrix3x3 &box = {{1.0F, 0.0F, 0.0F, 0.0F, 1.0F, 0.0F, 0.0F, 0.0F, 1.0F}},
- real ewaldCoeff_q = 0.0F, real ewaldCoeff_lj = 0.0F);
+PmeSafePointer pmeInitEmpty(const t_inputrec* inputRec,
+ CodePath mode = CodePath::CPU,
+ const gmx_device_info_t* gpuInfo = nullptr,
+ PmeGpuProgramHandle pmeGpuProgram = nullptr,
+ const Matrix3x3& box = { { 1.0F, 0.0F, 0.0F, 0.0F, 1.0F, 0.0F, 0.0F, 0.0F, 1.0F } },
+ real ewaldCoeff_q = 0.0F,
+ real ewaldCoeff_lj = 0.0F);
//! Make a GPU state-propagator manager
-std::unique_ptr<StatePropagatorDataGpu>
-makeStatePropagatorDataGpu(const gmx_pme_t &pme);
+std::unique_ptr<StatePropagatorDataGpu> makeStatePropagatorDataGpu(const gmx_pme_t& pme);
//! PME initialization with atom data and system box
-void pmeInitAtoms(gmx_pme_t *pme,
- StatePropagatorDataGpu *stateGpu,
+void pmeInitAtoms(gmx_pme_t* pme,
+ StatePropagatorDataGpu* stateGpu,
CodePath mode,
- const CoordinatesVector &coordinates,
- const ChargesVector &charges);
+ const CoordinatesVector& coordinates,
+ const ChargesVector& charges);
//! PME spline computation and charge spreading
-void pmePerformSplineAndSpread(gmx_pme_t *pme, CodePath mode,
- bool computeSplines, bool spreadCharges);
+void pmePerformSplineAndSpread(gmx_pme_t* pme, CodePath mode, bool computeSplines, bool spreadCharges);
//! PME solving
-void pmePerformSolve(const gmx_pme_t *pme, CodePath mode,
- PmeSolveAlgorithm method, real cellVolume,
- GridOrdering gridOrdering, bool computeEnergyAndVirial);
+void pmePerformSolve(const gmx_pme_t* pme,
+ CodePath mode,
+ PmeSolveAlgorithm method,
+ real cellVolume,
+ GridOrdering gridOrdering,
+ bool computeEnergyAndVirial);
//! PME force gathering
-void pmePerformGather(gmx_pme_t *pme, CodePath mode,
- PmeForceOutputHandling inputTreatment, ForcesVector &forces); //NOLINT(google-runtime-references)
+void pmePerformGather(gmx_pme_t* pme,
+ CodePath mode,
+ PmeForceOutputHandling inputTreatment,
+ ForcesVector& forces); //NOLINT(google-runtime-references)
//! PME test finalization before fetching the outputs
-void pmeFinalizeTest(const gmx_pme_t *pme, CodePath mode);
+void pmeFinalizeTest(const gmx_pme_t* pme, CodePath mode);
// PME state setters
//! Setting atom spline values or derivatives to be used in spread/gather
-void pmeSetSplineData(const gmx_pme_t *pme, CodePath mode,
- const SplineParamsDimVector &splineValues, PmeSplineDataType type, int dimIndex);
+void pmeSetSplineData(const gmx_pme_t* pme,
+ CodePath mode,
+ const SplineParamsDimVector& splineValues,
+ PmeSplineDataType type,
+ int dimIndex);
//! Setting gridline indices be used in spread/gather
-void pmeSetGridLineIndices(gmx_pme_t *pme, CodePath mode,
- const GridLineIndicesVector &gridLineIndices);
+void pmeSetGridLineIndices(gmx_pme_t* pme, CodePath mode, const GridLineIndicesVector& gridLineIndices);
//! Setting real grid to be used in gather
-void pmeSetRealGrid(const gmx_pme_t *pme, CodePath mode,
- const SparseRealGridValuesInput &gridValues);
-void pmeSetComplexGrid(const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering,
- const SparseComplexGridValuesInput &gridValues);
+void pmeSetRealGrid(const gmx_pme_t* pme, CodePath mode, const SparseRealGridValuesInput& gridValues);
+void pmeSetComplexGrid(const gmx_pme_t* pme,
+ CodePath mode,
+ GridOrdering gridOrdering,
+ const SparseComplexGridValuesInput& gridValues);
// PME state getters
//! Getting the single dimension's spline values or derivatives
-SplineParamsDimVector pmeGetSplineData(const gmx_pme_t *pme, CodePath mode,
- PmeSplineDataType type, int dimIndex);
+SplineParamsDimVector pmeGetSplineData(const gmx_pme_t* pme, CodePath mode, PmeSplineDataType type, int dimIndex);
//! Getting the gridline indices
-GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t *pme, CodePath mode);
+GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t* pme, CodePath mode);
//! Getting the real grid (spreading output of pmePerformSplineAndSpread())
-SparseRealGridValuesOutput pmeGetRealGrid(const gmx_pme_t *pme, CodePath mode);
+SparseRealGridValuesOutput pmeGetRealGrid(const gmx_pme_t* pme, CodePath mode);
//! Getting the complex grid output of pmePerformSolve()
-SparseComplexGridValuesOutput pmeGetComplexGrid(const gmx_pme_t *pme, CodePath mode,
- GridOrdering gridOrdering);
+SparseComplexGridValuesOutput pmeGetComplexGrid(const gmx_pme_t* pme, CodePath mode, GridOrdering gridOrdering);
//! Getting the reciprocal energy and virial
-PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t *pme, CodePath mode,
- PmeSolveAlgorithm method);
-} // namespace test
-} // namespace gmx
+PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t* pme, CodePath mode, PmeSolveAlgorithm method);
+} // namespace test
+} // namespace gmx
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff