gmx::test::SettleTest Class Reference

Inherits TestWithParam< SettleTestParameters >.

Collaboration diagram for gmx::test::SettleTest:

Description

Test fixture for testing SETTLE position updates.

Todo:

This also tests that if the calling code requires velocities and virial updates, that those outputs do change, but does not test that those changes are correct.

Todo:

Only no-PBC and cubic-PBC are tested here, but the correct function of the SIMD version of set_pbx_auic in all cases should be tested elsewhere.

Public Member Functions
	SettleTest ()
	Constructor.

Public Attributes
std::vector< real >	updatedPositions_
	Updated water atom positions to constrain (DIM reals per atom)
std::vector< real >	velocities_
	Water atom velocities to constrain (DIM reals per atom)
t_pbc	pbcNone_
	PBC option to test.
t_pbc	pbcXYZ_
	PBC option to test.

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

• src/gromacs/mdlib/tests/settle.cpp