Gromacs
2021
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Classes | |
struct | AtomAndPmeOrderSizedData |
A structure for all the spline data which depends in size both on the PME order and atom count. More... | |
struct | 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 | PmeGatherTest |
Test fixture. More... | |
Typedefs | |
typedef std::map< size_t, AtomSizedData > | InputDataByAtomCount |
A range of the test input data sets, uniquely identified by the atom count. | |
typedef std::tuple< Matrix3x3, int, IVec, SparseRealGridValuesInput, size_t > | 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 | c_sampleBoxes |
A couple of valid inputs for boxes. More... | |
std::vector< IVec > const | c_sampleGridSizes { IVec{ 16, 12, 14 }, IVec{ 13, 15, 11 } } |
A couple of valid inputs for grid sizes. | |
std::vector< real > const | c_sampleChargesFull |
Random charges. More... | |
std::vector< IVec > const | c_sampleGridLineIndicesFull |
All the input atom gridline indices. More... | |
std::vector< real > const | 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 | 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 | c_sampleGrids |
2 c_sample grids - only non-zero values have to be listed More... | |
std::vector< RVec > const | c_sampleForcesFull |
Input forces for reduction. More... | |
std::vector< int > const | pmeOrders { 3, 4, 5 } |
PME orders to test. | |
std::vector< size_t > const | atomCounts { 1, 2, 13 } |
Atom counts to test. | |
typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, 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.
The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta values, atom charges - is looked up in the inputAtomDataSets_ test fixture variable.
std::vector<Matrix3x3> const gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleBoxes |
A couple of valid inputs for boxes.
std::vector<real> const gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleChargesFull |
Random charges.
std::vector<RVec> const gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleForcesFull |
Input forces for reduction.
std::vector<IVec> const gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleGridLineIndicesFull |
All the input atom gridline indices.
std::vector<SparseRealGridValuesInput> const gmx::test::anonymous_namespace{pmegathertest.cpp}::c_sampleGrids |
2 c_sample grids - only non-zero values have to be listed
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.
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.