pmesplinespreadtest.cpp File Reference

#include "gmxpre.h"
#include <string>
#include <gmock/gmock.h>
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
#include "pmetestcommon.h"

Include dependency graph for pmesplinespreadtest.cpp:

Description

Implements PME spline computation and charge spreading tests.

Author

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

Classes
class	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::PmeSplineAndSpreadTest
	Test fixture for testing both atom spline parameter computation and charge spreading. These 2 stages of PME are tightly coupled in the code. More...

Typedefs
typedef std::tuple< Matrix3x3, int, IVec, CoordinatesVector, ChargesVector >	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::SplineAndSpreadInputParameters
	Convenience typedef of input parameters - unit cell box, PME interpolation order, grid dimensions, particle coordinates, particle charges TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD.

Enumerations
enum	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::PmeSplineAndSpreadOptions { SplineOnly, SpreadOnly, SplineAndSpreadUnified }
	PME spline and spread code path being tested.

Functions
CoordinatesVector const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCoordinates1 (c_sampleCoordinatesFull.begin(), c_sampleCoordinatesFull.begin()+1)
	1 coordinate vector
CoordinatesVector const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCoordinates2 (c_sampleCoordinatesFull.begin()+1, c_sampleCoordinatesFull.begin()+3)
	2 coordinate vectors
CoordinatesVector const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCoordinates13 (c_sampleCoordinatesFull.begin()+3, c_sampleCoordinatesFull.begin()+16)
	13 coordinate vectors

Variables
std::vector< Matrix3x3 > const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleBoxes
	A couple of valid inputs for boxes. More...
std::vector< IVec > const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleGridSizes { IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } }
	A couple of valid inputs for grid sizes.
std::vector< real > const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleChargesFull
	Random charges. More...
auto const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1)
	1 charge
auto const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2)
	2 charges
auto const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13)
	13 charges
CoordinatesVector const	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCoordinatesFull
	Random coordinate vectors. More...
auto	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes)
	moved out from instantiantions for readability
auto	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_inputPmeOrders = ::testing::Range(3, 5 + 1)
	moved out from instantiantions for readability
auto	gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes)
	moved out from instantiantions for readability