[gmx-users] re-sort frames by RMSD
joao.henriques.32353 at gmail.com
Thu Mar 27 13:35:28 CET 2014
This should work in sorting a clean (no comments) xvg file by the values in
the second column. Notice this is just an example. Adapt it to your needs.
Clean comments (terminal command):
grep -v "^[#@]" dirty_rmsd.xvg > clean_rmsd.xvg
Sort stuff (script):
import numpy as np
dtype = [('time', float), ('rmsd', float)]
m = np.loadtxt(sys.argv, usecols = (0, 1), dtype = dtype)
n = np.sort(m, order = 'rmsd')
On Thu, Mar 27, 2014 at 1:01 PM, João Henriques <
joao.henriques.32353 at gmail.com> wrote:
> Do you wanna sort the actual trajectory file OR just print out the sorted
> frame numbers? For the latter I'd use awk, python or whatever language you
> prefer to sort the rmsd.xvg file. The former would require a bit more work
> around, still, it's nothing a bit of scripting can't do.
> On Thu, Mar 27, 2014 at 12:33 PM, unitALX <alec.zander at gmail.com> wrote:
>> How can I re-sort the frames of a trajectory by increasing RMSD?
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