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

[Alexey Shvetsov]

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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