anonymous_namespace{shake.cpp}::ShakeTest Class Reference

Inherits Test.

Description

Test fixture for testing SHAKE.

Public Member Functions
void	SetUp ()
	Set up data for test cases to use when constructing their input.
void	runTest (size_t numAtoms, size_t numConstraints, const std::vector< int > &iatom, const std::vector< real > &constrainedDistances, const std::vector< real > &inverseMasses, const std::vector< real > &positions)
	Run the test.

Public Attributes
std::vector< real >	inverseMassesDatabase_
	Database of inverse masses of atoms in the topology.
std::vector< real >	positionsDatabase_
	Database of atom positions (three reals per atom)

Static Public Attributes
static const real	tolerance_ = 1e-5
	Tolerance for SHAKE conversion (ie. shake-tol .mdp setting)
static const int	maxNumIterations_ = 30
	Maximum number of iterations permitted in these tests.
static const real	omega_ = 1.0
	SHAKE over-relaxation (SOR) factor.

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

• src/gromacs/mdlib/tests/shake.cpp