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gmx::test::anonymous_namespace{pmesolvetest.cpp} Namespace Reference

Classes

class  PmeSolveTest
 Test fixture. More...
 

Typedefs

typedef std::tuple< Matrix3x3,
IVec,
SparseComplexGridValuesInput,
double, double, double,
PmeSolveAlgorithm
SolveInputParameters
 Convenience typedef of the test input parameters - unit cell box, complex grid dimensions, complex grid values, electrostatic constant epsilon_r, Ewald splitting parameters ewaldcoeff_q and ewaldcoeff_lj, solver type Output: transformed local grid (Fourier space); optionally reciprocal energy and virial matrix. TODO: Implement and test Lorentz-Berthelot.
 

Variables

std::vector< Matrix3x3 > const c_sampleBoxes
 A couple of valid inputs for boxes. More...
 
std::vector< IVec > const c_sampleGridSizes { IVec{ 16, 12, 28 }, IVec{ 9, 7, 23 } }
 A couple of valid inputs for grid sizes.
 
const auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes)
 Moved out from instantiations for readability.
 
const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes)
 Moved out from instantiations for readability.
 
std::vector
< SparseComplexGridValuesInput >
const 
c_sampleGrids
 2 sample complex grids - only non-zero values have to be listed More...
 
const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids)
 Moved out from instantiations for readability.
 
const auto c_inputEpsilon_r = ::testing::Values(1.2)
 Moved out from instantiations for readability.
 
const auto c_inputEwaldCoeff_q = ::testing::Values(2.0)
 Moved out from instantiations for readability.
 
const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7)
 Moved out from instantiations for readability.
 
const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones)
 Moved out from instantiations for readability.
 

Variable Documentation

std::vector<Matrix3x3> const gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_sampleBoxes
Initial value:
{
Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
}
std::array< real, 3 *3 > Matrix3x3
TODO: make proper C++ matrix for the whole Gromacs, get rid of this.
Definition: pmetestcommon.h:99

A couple of valid inputs for boxes.

std::vector<SparseComplexGridValuesInput> const gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_sampleGrids
Initial value:
{
{ IVec{ 0, 0, 0 }, t_complex{ 3.5F, 6.7F } },
{ IVec{ 7, 0, 0 }, t_complex{ -2.5F, -0.7F } },
{ IVec{ 3, 5, 7 }, t_complex{ -0.006F, 1e-8F } },
{ IVec{ 3, 1, 2 }, t_complex{ 0.6F, 7.9F } },
{ IVec{ 6, 2, 4 }, t_complex{ 30.1F, 2.45F } },
},
{ IVec{ 0, 4, 0 }, t_complex{ 0.0F, 0.3F } },
{ IVec{ 4, 2, 7 }, t_complex{ 13.76F, -40.0F } },
{ IVec{ 0, 6, 7 }, t_complex{ 3.6F, 0.0F } },
{ IVec{ 2, 5, 10 }, t_complex{ 3.6F, 10.65F } },
}
}
BasicVector< int > IVec
Shorthand for C++ ivec-equivalent type.
Definition: vectypes.h:329
SparseGridValuesInput< t_complex > SparseComplexGridValuesInput
Non-zero complex grid values.
Definition: pmetestcommon.h:90

2 sample complex grids - only non-zero values have to be listed