v1.19.0
MolSimToolkit v1.19.0
most_representative_structure
now supports a selection string for theatoms
keyword (https://m3g.github.io/MolSimToolkit.jl/dev/miscelaneous/#MolSimToolkit.most_representative_structure-Tuple{Simulation}).firstframe!
andnextframe!
were renamed tofirst_frame!
andnext_frame!
for consistency. Legacy names were kept for compatibility and flagged to be removed in a 2.0 version.- The
get_frame
function does not restart the simulation always, only if the required frame is before current frame. The function now returns the simulation positioned in the desired frame.