Re: [AMBER] Replacement for xmgrace

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 1 Feb 2016 09:05:48 -0500

If you're trying to plot data from mdout files, you can always try
"mdout_analyzer.py". It's built on top of matplotlib and doesn't require
any pre-processing step for mdout files (i.e., you can just type:

mdout_analyzer.py mdout1 mdout2 ... mdoutN
)

HTH,
Jason

On Mon, Feb 1, 2016 at 8:57 AM, Jean-Patrick Francoia <
jeanpatrick.francoia.gmail.com> wrote:

> "Plots generally look good"...Yeah maybe with a little formatting as you
> suggested. Actually xmgrace has an old look on my platform, a bit like
> xleap. That's why I will go for gnuplot.
>
> I had a bit of spare time, so I wrote a quick script:
>
> #!/usr/bin/python
> # coding: utf-8
>
> help = """Plot.py
>
> Script to plot (x, y) data from files
>
> Usage:
> plot.py <files>...
>
> Options:
> -h --help Display help
> """
>
>
> from docopt import docopt
> import matplotlib.pyplot as plt
>
> plt.style.use('ggplot')
> plt.style.use('seaborn-poster')
> plt.tick_params(left='off', bottom='off', top='off', right='off')
>
>
> arguments = docopt(help)
>
> for arg in arguments['<files>']:
> pts_x = []
> pts_y = []
>
> with open(arg, 'r') as f:
> for line in f.readlines():
> res = [float(value.strip()) for value in line.split(' ')
> if value.strip() != '']
> if res:
> pts_x.append(res[0])
> pts_y.append(res[1])
>
> plt.plot(pts_x, pts_y, label=arg)
>
> plt.legend()
> plt.show()
>
> Just to try docopt and the new version of matplotlib (which includes
> styles). The graph formatting is clearly R-inspired (the devs of
> matplotlib finally underestood...).
>
> Usage:
> ./plot.py summary.EPTOT summary.ETOT
>
> Result:
> http://i.imgur.com/FPdBfsz.png
>
> Le 01/02/2016 14:08, David A Case a écrit :
> > On Mon, Feb 01, 2016, Lorenzo Gontrani wrote:
> >
> >> xmgrace is great..and lightweight.
> > Just some (off-topic) comments about why I like xmgrace:
> >
> > 1. Plots generally look good and can be interactively edited if they
> don't.
> > Consider modifying your ~/.grace/templates/Default.agr file to specify
> > Helvetica as "font 0" (the default) and change 'xaxis label char size'
> to 1.25
> > (from 1.0); same for yaxis.
> >
> > 2. A single .agr file has both the data and the formatting in a single
> file.
> > This is good if you come back months or years later and don't remember
> your
> > file naming conventions.
> >
> > 3. You can also write simple scripts to systematically modify lots of
> > files, to replace the data but keep the formatting, etc. Once you grok
> the
> > file syntax (which is pretty straightforward), it's about as easy to
> write
> > scripts to create or manipulate xmgrace files as it is to write gnuplot
> or
> > matplotlib scripts.
> >
> > 4. Consider aliasing xmgrace to 'xmgrace -hdevice PDF'. This means that
> > "print" will create a PDF file (rather than the default PostScript).
> This is
> > likely to be what most people want.
> >
> > ....dac
> >
> > (OK: I realize I've probably started a flame war here... Next up: why you
> > should write all your code in LISP.)
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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>



-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Feb 01 2016 - 06:30:04 PST
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