Inherits TestWithParam< SettleTestParameters >.

Collaboration diagram for gmx::test::anonymous_namespace{settle.cpp}::SettleTest:

Description

Test fixture for testing SETTLE.

Public Member Functions
	SettleTest ()
	Test setup function. More...

void	checkFinalPositions (const int numSettles, const SettleTestData &testData)
	Check if the final positions correspond to reference values. More...

void	checkFinalVelocities (const int numSettles, const SettleTestData &testData)
	Check if the final velocities correspond to reference values. More...

void	checkVirial (const SettleTestData &testData)
	Check if the computed virial correspond to reference values. More...

Static Public Member Functions
static void	checkConstrainsSatisfied (const int numSettles, const FloatingPointTolerance tolerance, const SettleTestData &testData)
	Check if the final interatomic distances are equal to target set by constraints. More...

static void	checkVirialSymmetric (const bool calcVirial, const FloatingPointTolerance tolerance, const SettleTestData &testData)
	Check if the virial was updated and symmetric. More...

Public Attributes
std::unordered_map < std::string, t_pbc >	pbcs_
	PBC setups.

TestReferenceData	refData_
	Reference data.

TestReferenceChecker	checker_
	Checker for reference data.

Constructor & Destructor Documentation

gmx::test::anonymous_namespace{settle.cpp}::SettleTest::SettleTest ( )

inline

Test setup function.

Setting up the PBCs and algorithms. Note, that corresponding string keywords have to be explicitly specified when parameters are initialized.

static void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkConstrainsSatisfied	(	const int	numSettles,
		const FloatingPointTolerance	tolerance,
		const SettleTestData &	testData
	)

inlinestatic

Check if the final interatomic distances are equal to target set by constraints.

Parameters

[in]	numSettles	Number of water molecules in the tested system.
[in]	tolerance	Tolerance to compare floating point numbers.
[in]	testData	An object, containing all the data structures needed by SETTLE.

void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkFinalPositions	(	const int	numSettles,
		const SettleTestData &	testData
	)

inline

Check if the final positions correspond to reference values.

Parameters

[in]	numSettles	Number of water molecules in the tested system.
[in]	testData	An object, containing all the data structures needed by SETTLE.

void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkFinalVelocities	(	const int	numSettles,
		const SettleTestData &	testData
	)

inline

Check if the final velocities correspond to reference values.

Parameters

[in]	numSettles	Number of water molecules in the tested system.
[in]	testData	An object, containing all the data structures needed by SETTLE.

void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkVirial ( const SettleTestData & testData )

inline

Check if the computed virial correspond to reference values.

Parameters

[in] testData An object, containing all the data structures needed by SETTLE.

static void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkVirialSymmetric	(	const bool	calcVirial,
		const FloatingPointTolerance	tolerance,
		const SettleTestData &	testData
	)

inlinestatic

Check if the virial was updated and symmetric.

The two tests on virial are:

Parameters

[in]	calcVirial	If the virial is computed.
[in]	tolerance	Tolerance to compare floating point numbers.
[in]	testData	An object, containing all the data structures needed by SETTLE.

The documentation for this class was generated from the following file: