Improvements for energy output test.
authorArtem Zhmurov <zhmurov@gmail.com>
Fri, 12 Apr 2019 15:49:22 +0000 (17:49 +0200)
committerPaul Bauer <paul.bauer.q@gmail.com>
Thu, 25 Apr 2019 12:08:14 +0000 (14:08 +0200)
commit05029e237367bf91187986a431dc9cc76a19de5e
tree5af761c826358642d4521e47328316bc4c2efe12
parent22453fa42e3ae1b9dc734bfff2164292dd8bc837
Improvements for energy output test.

EnergyOutput handles outputs to the text log file
as well as to the binary edr file with the number of
the printed energy terms determined by the simulation
setup. This commit adds the tests for the binry output
and increases the number of tested energy terms.

TODO Proper fix for memory leak in energy output.

Change-Id: I670b168a83c0a1883b821a4b317c0df3055183e8
src/gromacs/mdlib/energyoutput.cpp
src/gromacs/mdlib/tests/energyoutput.cpp
src/gromacs/mdlib/tests/refdata/EnergyOutputTest_HandlesEmptyAverages.xml
src/gromacs/mdlib/tests/refdata/EnergyOutputTest_HandlesSingleStep.xml
src/gromacs/mdlib/tests/refdata/EnergyOutputTest_HandlesTwoSteps.xml