I may not be understanding the problem entirely, but
OBForceField.ConjugateGradients<http://openbabel.org/dev-api/classOpenBabel_1_1OBForceField.shtml#a2f2732698efde5c2f155bfac08fd9ded>takes
a "steps" argument. You could do something like
for n_steps:
ConjugateGradients(steps=1)
save()
and that would save you from having to edit the source?
On Sat, Apr 20, 2013 at 11:25 AM, Suraj Mirpuri <mirpurisur...@gmail.com>wrote:
> Hello all,
>
> I am using OpenBabel for a research project and one of my goals is to
> examine some minimization routines. To this effect I'd like to modify the
> source of OpenBabel to save all structures it comes up with in a geometry
> minimization, IE, if I do a minimization with conjugate gradients that
> converges in 10 steps, how can I make it save the structure of each of
> those 10 steps? I am looking at the source and I am a little lost with
> where to begin, I have been digging in the forcefield files but I am not
> sure it's the right place to start. Can anyone give me any advice?
>
> Thanks so much!
>
> Regards,
> Raj Mirpuri
>
>
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