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Tsjerk / Backward

Mapping from Coarse Grain Models to Atomistic (and Back)
GNU General Public License v2.0
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-kick feature silently turned off #8

Open ricalessandri opened 4 years ago

ricalessandri commented 4 years ago

I'm bringing up here too an issue coming from the Martini forum:

I am surprised to see that although there is a random kick option backward.py -kick, it appears to be nullified on line 190 of backward.py:

if False and res not in solvent_stuff:

that will always fail and therefore disallow the random kicks on the next line:

x,y,z = kick(x,size),kick(y,size),kick(z,size)

Does anybody know why random kicks have been disallowed? It may also be useful to remove the command line option entirely vs. this particular method of avoiding wholesale random kicks.