Gromacs
2024.4
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Classes | |
struct | OutputQuantities |
Output from pairs kernels. More... | |
struct | ListInput |
Input structure for listed forces tests. More... | |
Functions | |
void | checkOutput (TestReferenceChecker *checker, const OutputQuantities &output, const BondedKernelFlavor bondedKernelFlavor, const int functionType) |
Utility to check the output from pairs tests. More... | |
Variables | |
constexpr int | c_numAtoms = 3 |
Number of atoms used in these tests. | |
ForcerecHelper | frHelper |
std::vector< ListInput > | c_14Interaction |
Function types for testing 1-4 interaction. Add new terms at the end. More... | |
std::vector< PbcType > | c_pbcForTests = { PbcType::No, PbcType::XY, PbcType::Xyz } |
PBC values for testing. | |
std::vector< PaddedVector< RVec > > | c_coordinatesFor14Interaction |
Coordinates for testing 1-4 interaction. More... | |
void gmx::test::anonymous_namespace{pairs.cpp}::checkOutput | ( | TestReferenceChecker * | checker, |
const OutputQuantities & | output, | ||
const BondedKernelFlavor | bondedKernelFlavor, | ||
const int | functionType | ||
) |
Utility to check the output from pairs tests.
[in] | checker | Reference checker |
[in] | output | The output from the test to check |
[in] | bondedKernelFlavor | Flavor for determining what output to check |
[in] | functionType | type of the interaction |
std::vector<ListInput> gmx::test::anonymous_namespace{pairs.cpp}::c_14Interaction |
Function types for testing 1-4 interaction. Add new terms at the end.
std::vector<PaddedVector<RVec> > gmx::test::anonymous_namespace{pairs.cpp}::c_coordinatesFor14Interaction |
Coordinates for testing 1-4 interaction.
Define coordinates for 3 atoms here, which will be used in 2 interactions.