Gromacs
2024.4
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Classes | |
struct | KernelOptions |
The options for the kernel. More... | |
struct | TestSystem |
Description of the system used for benchmarking. More... | |
struct | KernelInputParameters |
Convenience typedef of the test input parameters. More... | |
class | NbnxmKernelTest |
Class that sets up and holds a set of N atoms and a full NxM pairlist. More... | |
Functions | |
std::pair< real, real > | combineLJParams (const real sigma0, const real epsilon0, const real sigma1, const real epsilon1, const LJCombinationRule ljCombinationRule) |
Generate a C6, C12 pair using the combination rule. | |
int | combRuleInitFromOptions (const KernelOptions &options) |
Returns the enum value for initializing the combination rule for nbxnm_atomdata_t. | |
std::unique_ptr < nonbonded_verlet_t > | setupNbnxmForBenchInstance (const KernelOptions &options, const TestSystem &system) |
Sets up and returns a Nbnxm object for the given benchmark options and system. | |
CoulombInteractionType | coulombInteractionType (CoulombKernelType coulombKernelType) |
Returns the coulomb interaction type given the Coulomb kernel type. | |
interaction_const_t | setupInteractionConst (const KernelOptions &options) |
Return an interaction constants struct with members used in the benchmark set appropriately. | |
std::string | nameOfTest (const testing::TestParamInfo< KernelInputParameters > &info) |
Help GoogleTest name our test cases. More... | |
bool | isTabulated (const CoulombKernelType coulombKernelType) |
std::string | fullNameOfTest (const testing::TestParamInfo< KernelInputParameters > &info, const std::string &testName) |
Help GoogleTest name our test cases. More... | |
std::string | makeRefDataFileName () |
Variables | |
constexpr int | numAtomsInMolecule = 3 |
The number of atoms in a molecule. | |
constexpr int | typeO = 0 |
The atom type of the oxygen atom. | |
constexpr int | typeHWithLJ = 1 |
The atom type of a hydrogen atom with LJ. | |
constexpr int | typeHWithoutLJ = 2 |
The atom type of a hydrogen atom without LJ. | |
constexpr real | chargeO = -0.8476 |
The charge of the oxygen atom. | |
constexpr real | chargeH = 0.4238 |
The charge of the hydrogen atom. | |
constexpr real | sigmaO = 0.316557 |
The LJ sigma parameter of the Oxygen atom. | |
constexpr real | epsilonO = 0.650194 |
The LJ epsilon parameter of the Oxygen atom. | |
constexpr real | sigmaH = 0.04 |
The LJ sigma parameter of Hydrogen atoms with LJ. | |
constexpr real | epsilonH = 0.192464 |
The LJ epsilon parameter Hydrogen atoms with LJ. | |
const int | c_numEnergyGroups = 3 |
const EnumerationArray < CoulombKernelType, const char * > | coulombKernelTypeName |
const std::array< const char *, vdwktNR > | vdwKernelTypeName |
std::string gmx::test::anonymous_namespace{kernel_test.cpp}::fullNameOfTest | ( | const testing::TestParamInfo< KernelInputParameters > & | info, |
const std::string & | testName | ||
) |
Help GoogleTest name our test cases.
This is intended to work like a custom test-naming function that would be passed as the fourth argument to INSTANTIATE_TEST_SUITE_P, except that we are not using that macro for these tests. All components of GatherInputParameters affect this name.
std::string gmx::test::anonymous_namespace{kernel_test.cpp}::nameOfTest | ( | const testing::TestParamInfo< KernelInputParameters > & | info | ) |
Help GoogleTest name our test cases.
This is intended to work like a custom test-naming function that would be passed as the fourth argument to INSTANTIATE_TEST_SUITE_P, except that we are not using that macro for these tests. Only the components of KernelInputParameters that affect the reference data values affect this name. name.
const EnumerationArray<CoulombKernelType, const char*> gmx::test::anonymous_namespace{kernel_test.cpp}::coulombKernelTypeName |
const std::array<const char*, vdwktNR> gmx::test::anonymous_namespace{kernel_test.cpp}::vdwKernelTypeName |