pmetestcommon.h File Reference

#include <cstdint>
#include <array>
#include <map>
#include <memory>
#include <optional>
#include <string>
#include <vector>
#include "gromacs/ewald/pme.h"
#include "gromacs/ewald/pme_gpu_internal.h"
#include "gromacs/ewald/pme_gpu_program.h"
#include "gromacs/ewald/pme_output.h"
#include "gromacs/math/gmxcomplex.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/state_propagator_data_gpu.h"
#include "gromacs/utility/message_string_collector.h"
#include "gromacs/utility/range.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/unique_cptr.h"
#include "testutils/test_device.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

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...

Typedefs
typedef gmx::unique_cptr < gmx_pme_t, gmx_pme_destroy >	gmx::test::PmeSafePointer
	A safe pointer type for PME.
typedef std::vector< real >	gmx::test::ChargesVector
	Charges.
typedef std::vector< RVec >	gmx::test::CoordinatesVector
	Coordinates.
typedef ArrayRef< RVec >	gmx::test::ForcesVector
	Forces.
typedef std::vector< 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, DIM >	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, DIM *DIM >	gmx::test::Matrix3x3
	TODO: make proper C++ matrix for the whole Gromacs, get rid of this.

Enumerations
enum	gmx::test::CodePath : int { gmx::test::CodePath::CPU, gmx::test::CodePath::GPU, gmx::test::CodePath::Count }
	Hardware code path being tested. More...
enum	gmx::test::PmeSolveAlgorithm : int { gmx::test::PmeSolveAlgorithm::Coulomb, gmx::test::PmeSolveAlgorithm::LennardJones, gmx::test::PmeSolveAlgorithm::Count }
	PME solver type. More...

Functions
MessageStringCollector	gmx::test::getSkipMessagesIfNecessary (const t_inputrec &inputRec, CodePath mode)
	Returns message describing why PME in this mode is not supported for this inputRec, or empty of messages when PME is supported.
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::pmeInitWrapper (const t_inputrec *inputRec, const CodePath mode, const DeviceContext *deviceContext, const DeviceStream *deviceStream, const PmeGpuProgram *pmeGpuProgram, const Matrix3x3 &box, const real ewaldCoeff_q, const real ewaldCoeff_lj)
	PME initialization.
PmeSafePointer	gmx::test::pmeInitEmpty (const t_inputrec *inputRec)
	Simple PME initialization based on inputrec only.
std::unique_ptr < StatePropagatorDataGpu >	gmx::test::makeStatePropagatorDataGpu (const gmx_pme_t &pme, const DeviceContext *deviceContext, const DeviceStream *deviceStream)
	Make a GPU state-propagator manager.
void	gmx::test::pmeInitAtoms (gmx_pme_t *pme, StatePropagatorDataGpu *stateGpu, const CodePath mode, const CoordinatesVector &coordinates, const ChargesVector &charges)
	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 (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, 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 (gmx_pme_t *pme, CodePath mode, const GridLineIndicesVector &gridLineIndices)
	Setting gridline indices to be used in spread/gather. More...
void	gmx::test::pmeSetRealGrid (gmx_pme_t *pme, CodePath mode, const SparseRealGridValuesInput &gridValues)
	Setting real grid to be used in gather.
void	gmx::test::pmeSetComplexGrid (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 (gmx_pme_t *pme, CodePath mode)
	Getting the real grid (spreading output of pmePerformSplineAndSpread())
SparseComplexGridValuesOutput	gmx::test::pmeGetComplexGrid (gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering)
	Getting the complex grid output of pmePerformSolve()
PmeOutput	gmx::test::pmeGetReciprocalEnergyAndVirial (const gmx_pme_t *pme, CodePath mode, PmeSolveAlgorithm method)
	Getting the reciprocal energy and virial.
ArrayRef< const PmeTestHardwareContext >	gmx::test::getPmeTestHardwareContexts ()
	Return a view of the current PME test hardware contexts.
std::string	gmx::test::makeRefDataFileName ()
	Construct a refdata filename for a test. More...
std::string	gmx::test::makeHardwareContextName (int hardwareContextIndex)
	Make a terse description of the hardware context suitable for use in naming the test case. More...
void	gmx::test::registerDynamicalPmeSplineSpreadTests (Range< int > contextIndexRange)
	Functions that dynamically register test cases. More...
void	gmx::test::registerDynamicalPmeSolveTests (const Range< int > hardwareContextIndexRange)
void	gmx::test::registerDynamicalPmeGatherTests (const Range< int > hardwareContextIndexRange)

Variables
constexpr int64_t	gmx::test::c_splineModuliSinglePrecisionUlps = 1
	Spline moduli are computed in double precision, so they're very good in single precision.