Use test with parameters for EnergyOutput
authorArtem Zhmurov <zhmurov@gmail.com>
Mon, 29 Apr 2019 13:33:34 +0000 (15:33 +0200)
committerArtem Zhmurov <zhmurov@gmail.com>
Thu, 2 May 2019 16:32:34 +0000 (18:32 +0200)
commite6cef048d3260929353ad390d4fcdda3665d2efc
tree7b107ab7c8e4f7538c6b5f4d0c386eced65e3128
parent68e61f8f15d11bd9e972f397896bf979cf59615a
Use test with parameters for EnergyOutput

Some of the energy terms are printed out only if the specific
combination of thermostat/barostat/integrator is enabled. The
output also considerably different if it is from a rerun. This
commit changes the tests so that several possible combinations
of input parameters are tested.

This commit also fixes a possible bug when having more
acceleration groups than temperature coupling groups would
lead to under-allocation of temporary variable tmp_v.

Change-Id: Icc08e49a428b14ffd62d251662eb96184564b2c4
15 files changed:
src/gromacs/mdlib/energyoutput.cpp
src/gromacs/mdlib/tests/energyoutput.cpp
src/gromacs/mdlib/tests/refdata/EnergyOutputTest_HandlesTwoSteps.xml [deleted file]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_0.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_1.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_10.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_11.xml [moved from src/gromacs/mdlib/tests/refdata/EnergyOutputTest_HandlesSingleStep.xml with 97% similarity]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_2.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_3.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_4.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_5.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_6.xml [moved from src/gromacs/mdlib/tests/refdata/EnergyOutputTest_HandlesEmptyAverages.xml with 73% similarity]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_7.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_8.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_9.xml [new file with mode: 0644]