Add a fourth coordinate to virial tests
authorJoe Jordan <ejjordan12@gmail.com>
Mon, 12 Apr 2021 08:24:45 +0000 (08:24 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Mon, 12 Apr 2021 08:24:45 +0000 (08:24 +0000)
commita1a763c6f98ad941b8d408c8b5ee9716ea0c05e4
tree6b5d4227461030699195d85a52d153967d907a57
parent04c504db776a746b206564e671d141f518ada0b5
Add a fourth coordinate to virial tests
src/gromacs/mdlib/tests/calcvir.cpp
src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBox.xml
src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBoxScrew.xml
src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewX.xml
src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewXYZ.xml
src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml
src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewZ.xml