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(parent: 1c422ed) | patch
Clear constraints RMSD values upon domains reset
authorArtem Zhmurov <zhmurov@gmail.com>
Mon, 26 Oct 2020 06:34:11 +0000 (06:34 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Mon, 26 Oct 2020 06:34:11 +0000 (06:34 +0000)
commit01297f012f8171692206cbb648486199b8c951cc
tree3066ae60fae252ba8f84c1e77e73f1fc2670879ctree | snapshot
parent1c422ed288d8e94d964f35891a0c18d5f7df30e3commit | diff
Clear constraints RMSD values upon domains reset

When atoms migrate from one domain to another, some domains can be
left without constraints assigned to them. In this case, old RMSD
data can contaminate the output and lead to arithmetic exceptions.

Also match conditinal when constraints RMSD values are collected
and when printed.

Fixes #3742, related to #3305.
src/gromacs/mdlib/lincs.cpp diff | blob | history
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