Refactor MTS preprocessing and checking
authorBerk Hess <hess@kth.se>
Mon, 19 Oct 2020 07:53:59 +0000 (09:53 +0200)
committerPaul Bauer <paul.bauer.q@gmail.com>
Tue, 27 Oct 2020 08:54:07 +0000 (08:54 +0000)
commitb6460d51b09e58108c8e8859f8db137dfa496407
treea0e9e059ca42abc15677bcb15df82df4696fc7b7
parent5bfbbc5ac6762d7a90f4043c71dab7113891f6e0
Refactor MTS preprocessing and checking

Separated the checking the MTS requirements on other parts of inputrec
from the setup of MTS. Replaced assertMtsRequirements() by the same
checking function. Added tests for all aspects of both the MTS setup
and requirements checking.
src/gromacs/gmxpreprocess/readir.cpp
src/gromacs/gmxpreprocess/readir.h
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdtypes/multipletimestepping.cpp
src/gromacs/mdtypes/multipletimestepping.h
src/gromacs/mdtypes/tests/CMakeLists.txt
src/gromacs/mdtypes/tests/multipletimestepping.cpp [new file with mode: 0644]