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

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< ListInputc_14Interaction
 Function types for testing 1-4 interaction. Add new terms at the end. More...
 
std::vector< PbcTypec_pbcForTests = { PbcType::No, PbcType::XY, PbcType::Xyz }
 PBC values for testing.
 
std::vector< PaddedVector< RVec > > c_coordinatesFor14Interaction
 Coordinates for testing 1-4 interaction. More...
 

Function Documentation

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.

Parameters
[in]checkerReference checker
[in]outputThe output from the test to check
[in]bondedKernelFlavorFlavor for determining what output to check
[in]functionTypetype of the interaction

Variable Documentation

std::vector<ListInput> gmx::test::anonymous_namespace{pairs.cpp}::c_14Interaction
Initial value:
= {
{ ListInput(1e-5, 1e-7).setLj14Interaction(0.001458, 1.0062882e-6, 0.0, 0.0) },
{ ListInput(1e-5, 1e-7).setLj14Interaction(0.001458, 1.0062882e-6, 0.001458, 1.0062882e-6) },
{ ListInput(1e-5, 1e-7).setLjc14Interaction(1.0, -1.0, 0.001458, 1.0062882e-6, 0.5) },
{ ListInput(1e-5, 1e-7).setLjcnbInteraction(1.0, -1.0, 0.001458, 1.0062882e-6) }
}

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
Initial value:
= {
{ { 0.0, 0.0, 0.0 }, { 1.0, 1.0, 1.0 }, { 1.1, 1.2, 1.3 } }
}

Coordinates for testing 1-4 interaction.

Define coordinates for 3 atoms here, which will be used in 2 interactions.