[gmx-users] re-sort frames by RMSD

[João Henriques]

Or use the embarrassingly simple terminal command that a friend of mine
just recommended: sort -nk2 file

/J






On Thu, Mar 27, 2014 at 1:35 PM, João Henriques <
joao.henriques.32353 at gmail.com> wrote:

> 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):
> #!/usr/bin/env python
> import numpy as np
> import sys
> dtype = [('time', float), ('rmsd', float)]
> m = np.loadtxt(sys.argv[1], usecols = (0, 1), dtype = dtype)
> n = np.sort(m, order = 'rmsd')
>
> Enjoy,
>
> /J
>
>
> 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.
>>
>> /J
>>
>>
>> On Thu, Mar 27, 2014 at 12:33 PM, unitALX <alec.zander at gmail.com> wrote:
>>
>>> Hello!
>>>
>>> How can I re-sort the frames of a trajectory by increasing RMSD?
>>>
>>>
>>>
>>> --
>>> View this message in context:
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>>
>>
>