Search found 37 matches

by matt
Thu Jul 24, 2008 4:42 pm
Forum: tsase
Topic: User News & Notices
Replies: 8
Views: 26099

Re: User News & Notices

Add atom now works in vsr. Select an atom type via the Atom Picker, hold 'a' and click. The atom should appear at your mouse's x and y, and a reasonable z. Still needs a little polish. Also, box can now be drawn via View>Show Box. Supports non-orthogonal boxes (not very useful, nothing else in tsse ...
by matt
Tue Jul 22, 2008 8:25 pm
Forum: tsase
Topic: Global optimizers?
Replies: 3
Views: 14256

Re: Global optimizers?

About the architecture: For simulated annealing and parallel tempering, it makes sense to have these classes possess a "move" object (i.e. Metropolis). I'm not sure whether this makes sense for Basin Hopping, however, because Basin Hopping is a surface transformation. Should the move objec...
by matt
Tue Jul 22, 2008 4:22 pm
Forum: tsase
Topic: Moving away from shadowing of built-ins
Replies: 3
Views: 17432

Re: Moving away from shadowing of built-ins

I'm so tempted to use kidney, but I think I'll fix up the io files with kind replacing type. As for Type and AtomType, I'm not sure. Changing those will require changing a lot of code, and I think we should think the point object over thoroughly before then. str_old and str_new sound good for now, b...
by matt
Tue Jul 22, 2008 4:01 pm
Forum: tsase
Topic: Moving away from shadowing of built-ins
Replies: 3
Views: 17432

Moving away from shadowing of built-ins

Presently, our namespace intersects with, and overrides, python's. This can cause built in features to be inaccessible. For example, if I import tsse.min, I cannot use the built-in min method. The short-term solution is to "import tsse.min as tmin", but I think it would be a good idea to f...
by matt
Fri Jul 18, 2008 1:11 am
Forum: tsase
Topic: Global optimizers?
Replies: 3
Views: 14256

Global optimizers?

What are your thoughts on including basic global optimizers in tsse to go along with the local ones?
by matt
Fri Jul 18, 2008 12:06 am
Forum: tsase
Topic: PyOpenGL
Replies: 1
Views: 12878

Re: PyPpenGL

Glad to hear that worked.
by matt
Thu Jul 17, 2008 10:58 pm
Forum: tsase
Topic: Boolean parameters in tsse methods
Replies: 1
Views: 11317

Re: Boolean parameters in tsse methods

I agree with True/False. (Also, you can find 1/0 in dyn.)