[ghemical-devel] Constraint View Patch

Donald Ephraim Curtis donald-curtis at uiowa.edu
Mon Mar 27 03:24:34 EST 2006


Here it is and it's huge!

Added editing options to the constraints menu.  This will need to be
tweaked a bit I would guess.  I would like to clean the code up a bit
but if we're still shooting for an April release this will have to do.

I'd like to propose that we change the units on the popup to Angstroms
instead of nanometers?  The constraint tab is setup this way.  I need to
correct the formatting too, conversion from float to str should probably
be cleaned a bit to cut some precision and allow exponential notation.

I don't do any checking to make sure that my min is less than my max,
probably should add that at some point.

Also, what does it mean if you say that the type of constraint is
disabled.  I had a problem where i had 3 molecules bonded in a chain and
constrained two connected, set the constraint min to like 10 angs,
optimized, and then disabled the constraint yet it didn't go back to
normal.  Just something to check out maybe?  Besides that everything is
working out great.

I'll be doing minor cleanup but for the most part i'm trying to do the
Mac Port and add the final gamess changes.  Let me know if you need
anything.

PS: I also updated the ghemical title to include the version number,
seemed useful.  your call.


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