Hi,
On Sat, Oct 26, 2013 at 2:24 PM, Mark Healey <mahealey.ualberta.ca> wrote:
> time, as I understand it, it is because it has to reload the dataset every
> time you ask to extract a frame) ie;
>
> trajin a.dcd 5 5 1
> trajin a.dcd 8 8 1
> trajin a.dcd 10 10 1
Note that in Cpptraj this will be much faster as it can seek to frames
in DCD files (assuming the DCD file is not corrupt of course.
> Is there a way to form a list of frames to extract from the trajectory?
> Something along the lines of
>
> trajin a.dcd {5, 8, 10}
>
> or at the very least output a specific frame list (using trajout or what
> have you) from loading a single trajectory?
Cpptraj supports this behavior via the 'onlyframes' keyword to the
'trajout' command, which accepts comma and dash-delimited lists. For
example:
trajin a.dcd
trajout a.out.nc onlyframes 5,8,10,20-25
Will print only frames 5, 8, 10, 20, 21, 22, 23, 24, and 25 from a.dcd
to a.out.nc.
Hope this helps,
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Sat Oct 26 2013 - 14:00:02 PDT
