Miguel wrote:
That would leave setSize(), which isn't
ideal either, but isn't that much of a concern. We could
just use if(size > 0) calcHbonds()....
I think that we will have to do more than that ... because if someone
defines their own hbonds then they try to set the size they would not the
'autocalc' hbonds to appear.
sure, that makes sense. Definitely an interesting problem.
Because of this I still think that we need to introduce 'hbond calculate'
or equiv.
I agree.
As I said above, I still think there is an issue with files that do not
have structures defined. If you say 'connect hbond ...; hbond 0.1' I think
that the calculated hbonds are going to show up.
yes, that's right. people doing this are in the class of "sophisticated users".
As long as we present them with options, it should be OK. For example, we could
currently recommend, if you wanted no calculated hbonds:
select *
hbonds 1
connect delete hbonds (oxygen) (nitrogen)
connect hbonds ....
#this does the calculation
#then deletes them
#then sets them the way you want
#I do NOT recommend connect delete hbonds (*) (*) for performance reasons
All I'm saying is that with the "delete hbonds" option we have a workaround now
already, though it might not be optimal.
I'll report back.
Miguel
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