Add tests for old gmx energy functionality
authorMark Abraham <mark.j.abraham@gmail.com>
Thu, 19 Jan 2017 20:58:23 +0000 (21:58 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 20 Feb 2017 12:39:46 +0000 (13:39 +0100)
commitb9f6089d60be454b9eb0c952e77c26a47df302ce
tree2e11aa1b0ec40c335c70c9fe01e4bb73b1f01eea
parentc70211cf2cb83682694c02c052d3b7a74833545a
Add tests for old gmx energy functionality

Imported the edr and tpr files from the proposed new energyanalysis
tests so that we can observe that the old and new code are materially
the same, so we have a more stable change process for the large amount
of new code.

Extended gmx energy temporarily so that Einstein viscosity output
files are not hard coded (otherwise writing them in tests spams
output files).

Memory leak in inputrec.cpp was fixed (that only was detected
due to the dhdl test). A number of memory leaks in gmx_energy
were fixed as well.

Change-Id: I374b04bb20bb99df344b5b60a315b82c8c28828d
15 files changed:
src/gromacs/CMakeLists.txt
src/gromacs/energyanalysis/CMakeLists.txt [new file with mode: 0644]
src/gromacs/energyanalysis/tests/CMakeLists.txt [new file with mode: 0644]
src/gromacs/energyanalysis/tests/dhdl.edr [new file with mode: 0644]
src/gromacs/energyanalysis/tests/dhdl.tpr [new file with mode: 0644]
src/gromacs/energyanalysis/tests/ener.edr [new file with mode: 0644]
src/gromacs/energyanalysis/tests/legacyenergy.cpp [new file with mode: 0644]
src/gromacs/energyanalysis/tests/refdata/DhdlTest_ExtractDhdl.xml [new file with mode: 0644]
src/gromacs/energyanalysis/tests/refdata/EnergyTest_ExtractEnergy.xml [new file with mode: 0644]
src/gromacs/energyanalysis/tests/refdata/EnergyTest_ExtractEnergyByNumber.xml [new file with mode: 0644]
src/gromacs/energyanalysis/tests/refdata/EnergyTest_ExtractEnergyMixed.xml [new file with mode: 0644]
src/gromacs/energyanalysis/tests/refdata/ViscosityTest_EinsteinViscosity.xml [new file with mode: 0644]
src/gromacs/energyanalysis/tests/refdata/ViscosityTest_EinsteinViscosityIntegral.xml [new file with mode: 0644]
src/gromacs/gmxana/gmx_energy.cpp
src/gromacs/mdtypes/inputrec.cpp