Add preprocessing and integration test for transformation coordinate
authorOliver Fleetwood <oliver.fleetwood@gmail.com>
Wed, 27 Oct 2021 14:37:29 +0000 (14:37 +0000)
committerBerk Hess <hess@kth.se>
Wed, 27 Oct 2021 14:37:29 +0000 (14:37 +0000)
commit2acfc914079ae665c4f2ce16ec951565eaebbbff
tree763a6ed0ed1235e5182251e4e496c66b99bd1929
parentdc25e5beb2f8c0c9eea3e00130cd1882570e695a
Add preprocessing and integration test for transformation coordinate

We have general checks for preprocessing in readir.cpp. This ensures that all relevant mdp options are validated properly.
The mathematical expression, however, is evaluated in the grompp integration test.
Then we have the mdrun integration test, which is based on the existing pull test for
a 3D umbrealla potential. Basically, we use the exact same setup and expect the same output, but apply the force on a transformation coordinate instead of a regular coordinate, only with a slightly lower numerical accuracy.
src/gromacs/gmxpreprocess/readpull.cpp
src/gromacs/gmxpreprocess/tests/readir.cpp
src/programs/mdrun/tests/grompp.cpp
src/programs/mdrun/tests/pull.cpp
src/programs/mdrun/tests/refdata/PullTest_PullIntegrationTest_WithinTolerances_3.xml [new file with mode: 0644]