Enhanced backwards compatibility with previous function #104
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savePositions
to work in the new versionsaveStructure
to work in the new version, using novel nomenclature when saving the filessaveStructure
behavior of ignoring user input filename when savingpdb
andgro
filesprintForces
togetForces
to match new behavior, and addedprintForces
function to output the current forces in the screenrunDefault
tests to work in the new version