Gromacs
2018.5
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#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"
Implements PME solving tests.
Classes | |
class | gmx::test::anonymous_namespace{pmesolvetest.cpp}::PmeSolveTest |
Test fixture. More... | |
Typedefs | |
typedef std::tuple< Matrix3x3, IVec, SparseComplexGridValuesInput, double, double, double, PmeSolveAlgorithm > | gmx::test::anonymous_namespace{pmesolvetest.cpp}::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 | |
static std::vector< Matrix3x3 > const | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_sampleBoxes |
A couple of valid inputs for boxes. More... | |
static std::vector< IVec > const | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_sampleGridSizes |
A couple of valid inputs for grid sizes. More... | |
const auto | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes) |
Moved out from instantiations for readability. | |
const auto | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes) |
Moved out from instantiations for readability. | |
static std::vector < SparseComplexGridValuesInput > const | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_sampleGrids |
2 sample complex grids - only non-zero values have to be listed | |
const auto | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_inputGrids = ::testing::ValuesIn(c_sampleGrids) |
Moved out from instantiations for readability. | |
const auto | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_inputEpsilon_r = ::testing::Values(1.2) |
Moved out from instantiations for readability. | |
const auto | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_inputEwaldCoeff_q = ::testing::Values(2.0) |
Moved out from instantiations for readability. | |
const auto | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_inputEwaldCoeff_lj = ::testing::Values(0.7) |
Moved out from instantiations for readability. | |
const auto | gmx::test::anonymous_namespace{pmesolvetest.cpp}::c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones) |
Moved out from instantiations for readability. | |