gmx::test::anonymous_namespace{constr.cpp}::ConstraintsTest Class Reference

Inherits TestWithParam< std::tuple< ConstraintsTestSystem, t_pbc > >.

Description

Test fixture for constraints.

The fixture uses following test systems:

1. Two atoms, connected with one constraint (e.g. NH).
2. Three atoms, connected consequently with two constraints (e.g. CH2).
3. Three atoms, constrained to the fourth atom (e.g. CH3).
4. Four atoms, connected by two independent constraints.
5. Three atoms, connected by three constraints in a triangle (e.g. H2O with constrained H-O-H angle).
6. Four atoms, connected by three consequential constraints.

For all systems, the final lengths of the constraints are tested against the reference values, the direction of each constraint is checked. Test also verifies that the center of mass has not been shifted by the constraints and that its velocity has not changed. For some systems, the value for scaled virial tensor is checked against pre-computed data.

Static Public Member Functions
static std::vector < std::unique_ptr < IConstraintsTestRunner > >	getRunners ()
	Before any test is run, work out whether any compatible GPUs exist.

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

• src/gromacs/mdlib/tests/constr.cpp