Hi, Could you please change the "@keyword file_root:" in auto_analyses/relax_fit.py to the following:
The file root of the output files. This is used to create the relaxation rate file by addition of the suffix '.out', the grace output file by addition of the suffix '.agr', and the saved program state by addition of the suffix '.save'. This allows the user to script, as they will know what this code will spit out and therefore what files their script will need to open. Cheers, Edward On 28 July 2010 06:45, <[email protected]> wrote: > Author: michaelbieri > Date: Wed Jul 28 06:45:29 2010 > New Revision: 11372 > > URL: http://svn.gna.org/viewcvs/relax?rev=11372&view=rev > Log: > Argument 'filename' is replaced to 'file_root', as suggested by Edward > d'Auvergne (https://mail.gna.org/public/relax-devel/2010-07/msg00012.html). > > Modified: > branches/bieri_gui/auto_analyses/relax_fit.py > > Modified: branches/bieri_gui/auto_analyses/relax_fit.py > URL: > http://svn.gna.org/viewcvs/relax/branches/bieri_gui/auto_analyses/relax_fit.py?rev=11372&r1=11371&r2=11372&view=diff > ============================================================================== > --- branches/bieri_gui/auto_analyses/relax_fit.py (original) > +++ branches/bieri_gui/auto_analyses/relax_fit.py Wed Jul 28 06:45:29 2010 > @@ -34,11 +34,11 @@ > > > class Relax_fit: > - def __init__(self, filename='rx', pipe_name='rx', results_directory = > None, seq_args=None, file_names=None, relax_times=None, pdb_file=None, > unresolved='unresolved', int_method='height', heteronuc='N', proton='H', > mc_num=500, inc='11', view_plots=True): > + def __init__(self, file_root='rx', pipe_name='rx', > results_directory=None, seq_args=None, file_names=None, relax_times=None, > pdb_file=None, unresolved='unresolved', int_method='height', heteronuc='N', > proton='H', mc_num=500, inc='11', view_plots=True): > """Perform relaxation curve fitting. > > - �...@keyword filename: Name of the output file. > - �...@type filename: str > + �...@keyword file_root: File root of the output filea. > + �...@type file_root: str > @keyword pipe_name: The name of the data pipe to create. > @type pipe_name: str > @keyword directory: The directory, where results files are saved. > @@ -68,7 +68,7 @@ > """ > > # Store the args. > - self.filename = filename > + self.file_root = file_root > self.pipe_name = pipe_name > self.results_directory = results_directory > if results_directory: > @@ -152,7 +152,7 @@ > self.interpreter.monte_carlo.error_analysis() > > # Save the relaxation rates. > - self.interpreter.value.write(param='rx', file=self.filename+'.out', > dir=self.results_directory, force=True) > + self.interpreter.value.write(param='rx', file=self.file_root+'.out', > dir=self.results_directory, force=True) > > # Save the results. > self.interpreter.results.write(file='results', > dir=self.results_directory, force=True) > @@ -160,7 +160,7 @@ > # Create Grace plots of the data. > self.interpreter.grace.write(y_data_type='chi2', file='chi2.agr', > dir=self.grace_dir, force=True) # Minimised chi-squared value. > self.interpreter.grace.write(y_data_type='i0', file='i0.agr', > dir=self.grace_dir, force=True) # Initial peak intensity. > - self.interpreter.grace.write(y_data_type='rx', > file=self.filename+'.agr', dir=self.grace_dir, force=True) # Relaxation > rate. > + self.interpreter.grace.write(y_data_type='rx', > file=self.file_root+'.agr', dir=self.grace_dir, force=True) # Relaxation > rate. > self.interpreter.grace.write(x_data_type='relax_times', > y_data_type='int', file='intensities.agr', dir=self.grace_dir, force=True) > # Average peak intensities. > self.interpreter.grace.write(x_data_type='relax_times', > y_data_type='int', norm=True, file='intensities_norm.agr', > dir=self.grace_dir, force=True) # Average peak intensities (normalised). > > @@ -168,12 +168,12 @@ > if self.view_plots: > self.interpreter.grace.view(file='chi2.agr', dir=self.grace_dir) > self.interpreter.grace.view(file='i0.agr', dir=self.grace_dir) > - self.interpreter.grace.view(file=self.filename+'.agr', > dir=self.grace_dir) > + self.interpreter.grace.view(file=self.file_root+'.agr', > dir=self.grace_dir) > self.interpreter.grace.view(file='intensities.agr', > dir=self.grace_dir) > self.interpreter.grace.view(file='intensities_norm.agr', > dir=self.grace_dir) > > # Save the program state. > - self.interpreter.state.save(self.filename+'.save', > dir=self.results_directory, force=True) > + self.interpreter.state.save(self.file_root+'.save', > dir=self.results_directory, force=True) > > > def check_vars(self): > > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-commits mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-commits > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
