[gmx-developers] Some thoughts about new trajectory analisys api

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Mon Feb 4 10:00:17 CET 2013

Hi all!

Well, new trajectory analisys api looks good, but it has some caveates.
1. Its incompatible with most functions in old gmxlib (e.g. Cannot use 
functions like reset_x, do_fit, calc_xcm etc.).
2. It may be easyer to work with atomdata if selections will not be marked 
static. E.g. sel.position(i).x()

For #1 may be its time to reimplement needed functions using new api.

Is there a way to mark output or input files non optional with predefined value 
like it was possible with old api?
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
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