Tests for listed force potentials.
authorDavid van der Spoel <spoel@xray.bmc.uu.se>
Sat, 2 Feb 2019 17:35:19 +0000 (18:35 +0100)
committerDavid van der Spoel <spoel@xray.bmc.uu.se>
Fri, 8 Feb 2019 07:48:31 +0000 (08:48 +0100)
commite94fb3511b76b4ec2a86abe990d6a0b08e6efc17
tree6ad598181a13db2b0887ae0ea31ca8e6a3a2ab56
parent600ab0a04435644feee6d16dd1a4cf11b396f24f
Tests for listed force potentials.

Make-over of previous bondedtests and update of code
to test everything.

TODO:
- Tests for restraints and polarization.

Part of #2795

Change-Id: I15e4e5053fb0d1dd5968614bd06f899f0d28dc3a
289 files changed:
src/gromacs/listed_forces/tests/bonded.cpp
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_10.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_11.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_12.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_13.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_16.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_2.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_20.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_25.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_26.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_28.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_29.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_30.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_31.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_33.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_34.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_35.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_36.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_37.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_38.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_39.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_4.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_40.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_41.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_42.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_43.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_44.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_45.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_46.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_47.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_48.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_49.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_5.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_50.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_51.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_52.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_53.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_54.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_55.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_56.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_57.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_58.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_59.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_6.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_60.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_61.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_62.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_63.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_64.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_65.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_66.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_67.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_68.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_69.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_7.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_70.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_71.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_72.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_73.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_74.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_75.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_76.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_77.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_78.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_79.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_8.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_80.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_81.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_82.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_83.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_84.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_85.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_86.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_87.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_88.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_89.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_9.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_90.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_91.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_92.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_93.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_94.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_95.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_96.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_97.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_98.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_0.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_1.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_10.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_11.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_13.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_14.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_15.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_17.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_18.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_19.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml [new file with mode: 0644]
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src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_24.xml [new file with mode: 0644]
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src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_26.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_27.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_28.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_29.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_3.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_30.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_31.xml [new file with mode: 0644]
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src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_33.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_34.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_35.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_36.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_37.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_38.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_39.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_40.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_41.xml [new file with mode: 0644]
src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_42.xml [new file with mode: 0644]
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src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_44.xml [new file with mode: 0644]
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src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_46.xml [new file with mode: 0644]
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src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_48.xml [new file with mode: 0644]
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src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_51.xml [new file with mode: 0644]
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