Re: r25759 - /trunk/auto_analyses/relax_fit.py -- September 12, 2014 - 15:53

Hi Troels,

This is a great idea!

Cheers,

Edward


On 11 September 2014 21:31,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Thu Sep 11 21:31:48 2014
> New Revision: 25759
>
> URL: http://svn.gna.org/viewcvs/relax?rev=25759&view=rev
> Log:
> Implemented the writing out of a "grace2images.py" script file, when 
> performing auto analysis of exponential fits.
>
> Modified:
>     trunk/auto_analyses/relax_fit.py
>
> Modified: trunk/auto_analyses/relax_fit.py
> URL: 
> http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_fit.py?rev=25759&r1=25758&r2=25759&view=diff
> ==============================================================================
> --- trunk/auto_analyses/relax_fit.py    (original)
> +++ trunk/auto_analyses/relax_fit.py    Thu Sep 11 21:31:48 2014
> @@ -23,16 +23,19 @@
>  """The automatic relaxation curve fitting protocol."""
>
>  # Python module imports.
> -from os import sep
> +from os import chmod, sep
> +from os.path import expanduser
> +from stat import S_IRWXU, S_IRGRP, S_IROTH
>  import sys
>
>  # relax module imports.
> +from lib.io import get_file_path, open_write_file
> +from lib.software.grace import script_grace2images
>  from lib.text.sectioning import section
>  from pipe_control.mol_res_spin import spin_loop
>  from pipe_control.pipes import cdp_name, has_pipe, switch
>  from prompt.interpreter import Interpreter
>  from status import Status; status = Status()
> -
>
>
>  class Relax_fit:
> @@ -138,6 +141,26 @@
>          self.interpreter.grace.write(x_data_type='relax_times', 
> y_data_type='peak_intensity', file='intensities.agr', dir=self.grace_dir, 
> force=True)    # Average peak intensities.
>          self.interpreter.grace.write(x_data_type='relax_times', 
> y_data_type='peak_intensity', norm=True, file='intensities_norm.agr', 
> dir=self.grace_dir, force=True)    # Average peak intensities (normalised).
>
> +        # Write a python "grace to PNG/EPS/SVG..." conversion script.
> +        # Open the file for writing.
> +        file_name = "grace2images.py"
> +        file_path = get_file_path(file_name=file_name, dir=self.grace_dir)
> +        file = open_write_file(file_name=file_name, dir=self.grace_dir, 
> force=True)
> +
> +        # Write the file.
> +        script_grace2images(file=file)
> +
> +        # Close the batch script, then make it executable (expanding any ~ 
> characters).
> +        file.close()
> +
> +        if self.grace_dir:
> +            dir = expanduser(self.grace_dir)
> +            chmod(dir + sep + file_name, S_IRWXU|S_IRGRP|S_IROTH)
> +        else:
> +            file_name = expanduser(file_name)
> +            chmod(file_name, S_IRWXU|S_IRGRP|S_IROTH)
> +
> +
>          # Display the Grace plots if selected.
>          if self.view_plots:
>              self.interpreter.grace.view(file='chi2.agr', 
> dir=self.grace_dir)
>
>
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