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< 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...

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]	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

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.