[gmx-developers] Policy on tests that need trajectories

Kevin Boyd kevin.boyd at uconn.edu
Thu Aug 23 03:34:56 CEST 2018

Hi all,

I've been working on C++ifying the mean squared displacement code. There
aren't any tests for the module, so I wanted to make some before submitting
the relevant code modifications.

>From what I can tell, there are only a few test cases that use .xtc or .trr
files as inputs, and those only contain one or two frames with a small
number of atoms, which obviously makes sense in terms of not increasing the
codebase. However, to properly test the functionality of the MSD module
there'd be a need to have trajectory files that extend to larger number of

So my question is, should I limit new tests to just making sure that the
tool produces numerical output (which would only require a 2-frame
trajectory), or should I generate some test data that would more rigorously
test the correctness of the module but would require a multi-frame
trajectory? The size of any new test data could be mitigated by having
basic tests on a 2 frame trajectory of normal composition, and having
mathematical correctness tests on trajectories containing multiple frames
but only one particle.

Thanks for any input,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20180823/262b2b96/attachment.html>

More information about the gromacs.org_gmx-developers mailing list