pmetestcommon.h File Reference

#include <array>
#include <map>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/ewald/pme.h"
#include "gromacs/ewald/pme-gpu-internal.h"
#include "gromacs/math/gmxcomplex.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/unique_cptr.h"
#include "testhardwarecontexts.h"

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Description

Describes common routines and types for PME tests.

Author

Aleksei Iupinov a.yup.nosp@m.inov.nosp@m.@gmai.nosp@m.l.co.nosp@m.m

Typedefs
typedef gmx::unique_cptr < gmx_pme_t, gmx_pme_destroy >	gmx::test::PmeSafePointer
	A safe pointer type for PME.
typedef ArrayRef< const real >	gmx::test::ChargesVector
	Charges.
typedef std::vector< RVec >	gmx::test::CoordinatesVector
	Coordinates.
typedef ArrayRef< RVec >	gmx::test::ForcesVector
	Forces.
typedef ArrayRef< const IVec >	gmx::test::GridLineIndicesVector
	Gridline indices.
typedef ArrayRef< const real >	gmx::test::SplineParamsDimVector
	Spline parameters (theta or dtheta). A reference to a single dimension's spline data; this means (atomCount * pmeOrder) values or derivatives.
typedef std::array < SplineParamsDimVector, 3 >	gmx::test::SplineParamsVector
	Spline parameters (theta or dtheta) in all 3 dimensions.
template<typename ValueType >
using	gmx::test::SparseGridValuesInput = std::map< IVec, ValueType >
	Non-zero grid values for test input; keys are 3d indices (IVec)
typedef SparseGridValuesInput < real >	gmx::test::SparseRealGridValuesInput
	Non-zero real grid values.
typedef SparseGridValuesInput < t_complex >	gmx::test::SparseComplexGridValuesInput
	Non-zero complex grid values.
template<typename ValueType >
using	gmx::test::SparseGridValuesOutput = std::map< std::string, ValueType >
	Non-zero grid values for test output; keys are string representations of the cells' 3d indices (IVec); this allows for better sorting.
typedef SparseGridValuesOutput < real >	gmx::test::SparseRealGridValuesOutput
	Non-zero real grid values.
typedef SparseGridValuesOutput < t_complex >	gmx::test::SparseComplexGridValuesOutput
	Non-zero complex grid values.
typedef std::array< real, 3 *3 >	gmx::test::Matrix3x3
	TODO: make proper C++ matrix for the whole Gromacs, get rid of this.
typedef std::tuple< real, Matrix3x3 >	gmx::test::PmeSolveOutput
	PME solver results - reciprocal energy and virial.

Enumerations
enum	gmx::test::PmeSolveAlgorithm { Coulomb, LennardJones }
	PME solver type.

Functions
bool	gmx::test::pmeSupportsInputForMode (const t_inputrec *inputRec, CodePath mode)
	Tells if this generally valid PME input is supported for this mode.
gmx_uint64_t	gmx::test::getSplineModuliDoublePrecisionUlps (int splineOrder)
	For double precision checks, the recursive interpolation and use of trig functions in make_dft_mod require a lot more flops, and thus opportunity for deviation between implementations.
PmeSafePointer	gmx::test::pmeInitEmpty (const t_inputrec *inputRec, CodePath mode, gmx_device_info_t *gpuInfo, const Matrix3x3 &box, real ewaldCoeff_q, real ewaldCoeff_lj)
	Simple PME initialization based on input, no atom data. More...
PmeSafePointer	gmx::test::pmeInitAtoms (const t_inputrec *inputRec, CodePath mode, gmx_device_info_t *gpuInfo, const CoordinatesVector &coordinates, const ChargesVector &charges, const Matrix3x3 &box)
	PME initialization with atom data. More...
void	gmx::test::pmePerformSplineAndSpread (gmx_pme_t *pme, CodePath mode, bool computeSplines, bool spreadCharges)
	PME spline calculation and charge spreading. More...
void	gmx::test::pmePerformSolve (const gmx_pme_t *pme, CodePath mode, PmeSolveAlgorithm method, real cellVolume, GridOrdering gridOrdering, bool computeEnergyAndVirial)
	PME solving.
void	gmx::test::pmePerformGather (gmx_pme_t *pme, CodePath mode, PmeForceOutputHandling inputTreatment, ForcesVector &forces)
	PME force gathering.
void	gmx::test::pmeFinalizeTest (const gmx_pme_t *pme, CodePath mode)
	PME test finalization before fetching the outputs.
void	gmx::test::pmeSetSplineData (const gmx_pme_t *pme, CodePath mode, const SplineParamsDimVector &splineValues, PmeSplineDataType type, int dimIndex)
	Setting atom spline values/derivatives to be used in spread/gather. More...
void	gmx::test::pmeSetGridLineIndices (const gmx_pme_t *pme, CodePath mode, const GridLineIndicesVector &gridLineIndices)
	Setting gridline indices to be used in spread/gather. More...
void	gmx::test::pmeSetRealGrid (const gmx_pme_t *pme, CodePath mode, const SparseRealGridValuesInput &gridValues)
	Setting real grid to be used in gather.
void	gmx::test::pmeSetComplexGrid (const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering, const SparseComplexGridValuesInput &gridValues)
	Setting complex grid to be used in solve.
SplineParamsDimVector	gmx::test::pmeGetSplineData (const gmx_pme_t *pme, CodePath mode, PmeSplineDataType type, int dimIndex)
	Getting the single dimension's spline values or derivatives.
GridLineIndicesVector	gmx::test::pmeGetGridlineIndices (const gmx_pme_t *pme, CodePath mode)
	Getting the gridline indices.
SparseRealGridValuesOutput	gmx::test::pmeGetRealGrid (const gmx_pme_t *pme, CodePath mode)
	Getting the real grid (spreading output of pmePerformSplineAndSpread())
SparseComplexGridValuesOutput	gmx::test::pmeGetComplexGrid (const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering)
	Getting the complex grid output of pmePerformSolve()
PmeSolveOutput	gmx::test::pmeGetReciprocalEnergyAndVirial (const gmx_pme_t *pme, CodePath mode, PmeSolveAlgorithm method)
	Getting the reciprocal energy and virial.

Variables
constexpr gmx_int64_t	gmx::test::c_splineModuliSinglePrecisionUlps = 1
	Spline moduli are computed in double precision, so they're very good in single precision.