Hi Troels, I can also identify that this commit breaks the GUI tests:
$ relax --gui-tests Relax_fit.test_r1_analysis You should also check the spelling of 'duplicate'. Cheers, Edward On 11 September 2014 21:31, <[email protected]> wrote: > Author: tlinnet > Date: Thu Sep 11 21:31:46 2014 > New Revision: 25758 > > URL: http://svn.gna.org/viewcvs/relax?rev=25758&view=rev > Log: > Implemented a method to automatically find dublicates of spectrum in > exponential fit. > > This is to ease the user intervention for error analysis, if this has been > forgotten. > > 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=25758&r1=25757&r2=25758&view=diff > ============================================================================== > --- trunk/auto_analyses/relax_fit.py (original) > +++ trunk/auto_analyses/relax_fit.py Thu Sep 11 21:31:46 2014 > @@ -24,8 +24,11 @@ > > # Python module imports. > from os import sep > +import sys > > # relax module imports. > +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() > @@ -104,7 +107,7 @@ > """Set up and run the curve-fitting.""" > > # Peak intensity error analysis. > - self.interpreter.spectrum.error_analysis() > + self.error_analysis() > > # Set the relaxation curve type. > self.interpreter.relax_fit.select_model('exp') > @@ -147,6 +150,78 @@ > self.interpreter.state.save(state=self.file_root+'.save', > dir=self.results_dir, force=True) > > > + def error_analysis(self): > + """Perform an error analysis of the peak intensities.""" > + > + # Printout. > + section(file=sys.stdout, text="Error analysis", prespace=2) > + > + # Check if intensity errors have already been calculated by the user. > + precalc = True > + for spin in spin_loop(skip_desel=True): > + # No structure. > + if not hasattr(spin, 'peak_intensity_err'): > + precalc = False > + break > + > + # Determine if a spectrum ID is missing from the list. > + for id in cdp.spectrum_ids: > + if id not in spin.peak_intensity_err: > + precalc = False > + break > + > + # Skip. > + if precalc: > + print("Skipping the error analysis as it has already been > performed.") > + return > + > + # Check if there is replicates, and the user has not specified them. > + if not hasattr(cdp, 'replicates'): > + # Has dublicates > + has_dub = False > + > + # Collect all times, and matching spectrum id. > + all_times = [] > + all_id = [] > + for s_id, time in cdp.relax_times.iteritems(): > + all_times.append(time) > + all_id.append(s_id) > + > + # Get the dublicates. > + dublicates = map(lambda val: (val, [i for i in > xrange(len(all_times)) if all_times[i] == val]), all_times) > + > + # Loop over the list of the mapping of times and duplications. > + list_dub_mapping = [] > + for i, dub in enumerate(dublicates): > + # Get current spectum id. > + cur_spectrum_id = all_id[i] > + > + # Get the tuple of time and indexes of duplications. > + time, list_index_occur = dub > + > + # Collect mapping of index to id. > + id_list = [] > + if len(list_index_occur) > 1: > + # There exist dublications. > + has_dub = True > + > + for list_index in list_index_occur: > + id_list.append(all_id[list_index]) > + > + # Store to list > + list_dub_mapping.append((cur_spectrum_id, id_list)) > + > + # If there is dublication, then assign them. > + if has_dub: > + # Assign dublicates. > + for spectrum_id, dub_pair in list_dub_mapping: > + if len(dub_pair) > 0: > + > self.interpreter.spectrum.replicated(spectrum_ids=dub_pair) > + > + # Run the error analysis. > + self.interpreter.spectrum.error_analysis() > + > + > def check_vars(self): > """Check that the user has set the variables correctly.""" > > > > _______________________________________________ > relax (http://www.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://www.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
