Update modular simulator tests
commit6c15da4c3a736d58f623266acc21dbf7b89ec35f
authorPascal Merz <pascal.merz@me.com>
Thu, 12 Sep 2019 00:40:59 +0000 (11 18:40 -0600)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 12 Sep 2019 12:25:55 +0000 (12 14:25 +0200)
tree999e034abd3320171c09912e955621127f7f732f
parent1ba86aff0ba3addc89b454758ba77878ae8cf29e
Update modular simulator tests

This addresses a number of issues with the modular simulator tests:

1.  Relaxes the tolerance for energy tests slightly
2.  Switches the pressure test from ULP-based tolerance to relative
    tolerance
2a. Introduce relativeToleranceAsPrecisionDependentFloatingPoint()
    to define relative tolerances depending on floating point
    precision
3.  Relax the tolerance for velocity testing, allowing to remove the
    second version of the velocity propagator (differing from the
    first version only by the operation order)
3a. Introduce TrajectoryComparison argument to the simulator
    comparison test class, adapt rerun and simulator tests accordingly

Change-Id: I30fffcabf8d6e658dab6f71b407fbe162121df2e
src/gromacs/modularsimulator/propagator.cpp
src/programs/mdrun/tests/rerun.cpp
src/programs/mdrun/tests/simulator.cpp
src/programs/mdrun/tests/simulatorcomparison.cpp
src/testutils/testasserts.cpp
src/testutils/testasserts.h