Make use of reference data in integrator tests
commita80b9cef1491c3a5bbcf8db749410868c2c29ffd
authorArtem Zhmurov <zhmurov@gmail.com>
Mon, 5 Aug 2019 13:45:06 +0000 (5 15:45 +0200)
committerChristian Blau <cblau@gwdg.de>
Tue, 13 Aug 2019 14:14:47 +0000 (13 16:14 +0200)
treecee3fcde20437a66d0e2f1f372ddc7562388088c
parent7bd1c817397d30ed92191432560660c424d741b7
Make use of reference data in integrator tests

Current version of tests is based on exactly solvable model,
which does not allow for testing more sophisticated cases,
including when temperature or pressure control is enabled.
This commit adds the tests that are based on the reference
data, which can be generated for any existing use-case.

Refs. #2816, #2887.

Change-Id: I64bb2326b0adf44be8b48449ef09cd26939ea467
src/gromacs/mdlib/tests/leapfrog.cpp
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_0.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_1.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_2.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_3.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_4.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_5.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_6.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_7.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_8.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_9.xml [new file with mode: 0644]