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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 Attributes

std::vector< gmx::RVecupdatedPositions_
 Updated water atom positions to constrain (DIM reals per atom)
 
std::vector< gmx::RVecvelocities_
 Water atom velocities to constrain (DIM reals per atom)
 
t_pbc pbcNone_
 PBC option to test: none.
 
t_pbc pbcXYZ_
 PBC option to test: xyz.
 

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