pmegathertest.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 pmegathertest.cpp:

Description

Implements PME force gathering tests.

Author

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

Classes
struct	gmx::test::anonymous_namespace{pmegathertest.cpp}::AtomAndPmeOrderSizedData
	A structure for all the spline data which depends in size both on the PME order and atom count. More...
struct	gmx::test::anonymous_namespace{pmegathertest.cpp}::AtomSizedData
	A structure for all the input atom data which depends in size on atom count - including a range of spline data for different PME orders. More...
class	gmx::test::anonymous_namespace{pmegathertest.cpp}::PmeGatherTest
	Test fixture. More...

Typedefs
typedef std::map< size_t, AtomSizedData >	gmx::test::anonymous_namespace{pmegathertest.cpp}::InputDataByAtomCount
	A range of the test input data sets, uniquely identified by the atom count.
typedef std::tuple< Matrix3x3, int, IVec, SparseRealGridValuesInput, PmeForceOutputHandling, size_t >	gmx::test::anonymous_namespace{pmegathertest.cpp}::GatherInputParameters
	Convenience typedef of the test input parameters - unit cell box, PME interpolation order, grid dimensions, grid values, overwriting/reducing the input forces, atom count. More...

Variables
std::vector< Matrix3x3 > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleBoxes
	A couple of valid inputs for boxes. More...
std::vector< IVec > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleGridSizes { IVec{ 16, 12, 14 }, IVec{ 13, 15, 11 } }
	A couple of valid inputs for grid sizes.
std::vector< real > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleChargesFull
	Random charges. More...
std::vector< IVec > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleGridLineIndicesFull
	All the input atom gridline indices. More...
std::vector< real > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleSplineValuesFull
	A lot of bogus input spline values - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values. More...
std::vector< real > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleSplineDerivativesFull
	A lot of bogus input spline derivatives - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values. More...
std::vector < SparseRealGridValuesInput > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleGrids
	2 c_sample grids - only non-zero values have to be listed More...
std::vector< RVec > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleForcesFull
	Input forces for reduction. More...
std::vector< int > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::pmeOrders { 3, 4, 5 }
	PME orders to test.
std::vector< size_t > const	gmx::test::anonymous_namespace{pmegathertest.cpp}::atomCounts { 1, 2, 13 }
	Atom counts to test.