[gmx-developers] Some thoughts about new trajectory analisys api
roland at utk.edu
Mon Feb 4 21:41:08 CET 2013
On Mon, Feb 4, 2013 at 2:35 PM, Alexey Shvetsov <alexxy at omrb.pnpi.spb.ru>wrote:
> В письме от 4 февраля 2013 10:51:29 пользователь Roland Schulz написал:
> > On Mon, Feb 4, 2013 at 4:00 AM, Alexey Shvetsov
> > > 2. It may be easyer to work with atomdata if selections will not be
> > > static. E.g. sel.position(i).x()
> > I suppose you mean const? I think it makes sense that they are const. I
> > think you should make a copy of them before modifying them.
> Ghmm may be there should be some kind of helper function to copy sel class?
Why would you want to copy sel? I thought it would be sufficient to copy x.
angle.cpp has a copy_pos. It might be nice to have that in Selection, e.g.:
void copy_x(int first, int last, rvec x) const;
> > > For #1 may be its time to reimplement needed functions using new api.
> > Any help with that is greatly appreciated :-)
> Well I'll reimplement some needed functions like i did in
Great! But given that those functions are general they shouldn't be in
the ProteinFilamentGeometry class.
> > > Is there a way to mark output or input files non optional with
> > > value
> > > like it was possible with old api?
> > See defaultBasename and required
> > Roland
> Best Regards,
> Alexey 'Alexxy' Shvetsov
> Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
> Gatchina, Russia
> Department of Molecular and Radiation Biophysics
> Gentoo Team Ru
> Gentoo Linux Dev
> mailto:alexxyum at gmail.com
> mailto:alexxy at gentoo.org
> mailto:alexxy at omrb.pnpi.spb.ru
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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