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  • Giovanni Bussi's avatar
    0880b269
    Changed FitToTemplate::apply() · 0880b269
    Giovanni Bussi authored 
    It does not shift anymore the atoms to their original positions.

Notice that this makes its behavior consistent with WHOLEMOLECULES
where atoms are not restored in the backward loop.

This implies that (consistently) one cannot rely that shared atoms
(those accessed with modifyAtoms()) are in their original position
in the ::apply() methods.
    0880b269
    History
    Changed FitToTemplate::apply()
    Giovanni Bussi authored 
    It does not shift anymore the atoms to their original positions.

Notice that this makes its behavior consistent with WHOLEMOLECULES
where atoms are not restored in the backward loop.

This implies that (consistently) one cannot rely that shared atoms
(those accessed with modifyAtoms()) are in their original position
in the ::apply() methods.
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