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

Classes
struct	OutputQuantities
	Output from nonbonded fep kernel. More...
struct	AtomData
	Utility structure to hold atoms data. More...
struct	ListInput
	Input structure for nonbonded fep kernel. More...

Functions
void	checkOutput (TestReferenceChecker *checker, const OutputQuantities &output)
	Utility to check the output from nonbonded test. More...

Variables
constexpr int	c_numAtoms = 4
	Number of atoms used in these tests.
constexpr int	c_numAtomTypes = 3
std::vector< ListInput >	c_interaction
	configurations to test More...
std::vector< real >	c_fepLambdas = { 0.0, 0.5, 1.0 }
	test parameters
std::vector< real >	c_softcoreBeutlerAlphaOrGapsysLinpointScaling = { 0.0, 0.3 }
std::vector< bool >	c_softcoreCoulomb = { true, false }
std::vector< SoftcoreType >	c_softcoreType = { SoftcoreType::Beutler, SoftcoreType::Gapsys }
std::vector< PaddedVector< RVec > >	c_coordinates
	Coordinates for testing. More...
std::vector< PaddedVector< RVec > >	c_coordinatesShortDistance
	Coordinates for testing with near atomic overlap. More...

Function Documentation

void gmx::test::anonymous_namespace{nb_free_energy.cpp}::checkOutput	(	TestReferenceChecker *	checker,
		const OutputQuantities &	output
	)

Utility to check the output from nonbonded test.

Parameters

[in]	checker	Reference checker
[in]	output	The output from the test to check

Variable Documentation

std::vector<PaddedVector<RVec> > gmx::test::anonymous_namespace{nb_free_energy.cpp}::c_coordinates

Initial value:

= {
    { { 1.0, 1.0, 1.0 }, { 1.1, 1.15, 1.2 }, { 0.9, 0.85, 0.8 }, { 1.1, 1.15, 0.8 } }
}

Coordinates for testing.

std::vector<PaddedVector<RVec> > gmx::test::anonymous_namespace{nb_free_energy.cpp}::c_coordinatesShortDistance

Initial value:

= {
    { { 1.0, 1.0, 1.0 }, { 1.014, 1.005, 1.008 }, { 0.9, 0.85, 0.8 }, { 1.1, 1.15, 0.8 } }
}

Coordinates for testing with near atomic overlap.

The distance between atoms 0 and 1 is set up such that the LJ-PME exclusion correction, in combination with the parameters used, uses the full expression in double precision and the approximation in single precision, so these are both checked.

std::vector<ListInput> gmx::test::anonymous_namespace{nb_free_energy.cpp}::c_interaction

Initial value:

= {
    { ListInput(1e-6, 1e-8).setInteraction(CoulombInteractionType::Cut, VanDerWaalsType::Cut, InteractionModifiers::None) },
    { ListInput(1e-6, 1e-8).setInteraction(CoulombInteractionType::Cut, VanDerWaalsType::Cut, InteractionModifiers::PotSwitch) },
    { ListInput(1e-6, 1e-8).setInteraction(CoulombInteractionType::Pme, VanDerWaalsType::Pme, InteractionModifiers::None) }
}

configurations to test