Author: bugman
Date: Tue Mar 16 00:23:19 2010
New Revision: 11003
URL: http://svn.gna.org/viewcvs/relax?rev=11003&view=rev
Log:
Fixed the auto_analyses.relax_fit reversions so that the bieri_gui branch is
still viable.
The commands used were:
[edward@localhost bieri_gui]$ svn merge -r10993:10992 .
--- Reverse-merging r10993 into '.':
U auto_analyses/relax_fit.py
[edward@localhost bieri_gui]$ svn merge -r10960:10959 .
--- Reverse-merging r10960 into '.':
G auto_analyses/relax_fit.py
[edward@localhost bieri_gui]$ svn merge -r10936:10922 .
--- Reverse-merging r10936 through r10923 into '.':
G auto_analyses/relax_fit.py
This reverts, in reverse order: r10923 to r10936; r10960, the first attempt
at reverting; and
r10993, the attempt at fixing the damage of r10960. The
auto_analyses/relax_fit.py is now
identical to that of the 1.3 line, and the branch should be mergeable after
the other modules of
auto_analyses have been reverted. This branch reparation still needs to be
checked!
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=11003&r1=11002&r2=11003&view=diff
==============================================================================
--- branches/bieri_gui/auto_analyses/relax_fit.py (original)
+++ branches/bieri_gui/auto_analyses/relax_fit.py Tue Mar 16 00:23:19 2010
@@ -151,65 +151,3 @@
raise RelaxError("The column components of the seq_args user
variable '%s' must be either None or integers." % self.seq_args)
-
- # Specify the duplicated spectra.
- for i in range(len(self.file_names)):
- for j in range(i+1, len(self.file_names)):
- # Relax times match, so this is a replicate.
- if self.relax_times[i] == self.relax_times[j]:
-
self.interpreter.spectrum.replicated(spectrum_ids=[self.file_names[i],
self.file_names[i]])
-
- # Peak intensity error analysis.
- self.interpreter.spectrum.error_analysis()
-
- # Deselect unresolved spins.
- self.interpreter.deselect.read(file='unresolved')
-
- # Set the relaxation curve type.
- self.interpreter.relax_fit.select_model('exp')
-
- # Grid search.
- self.interpreter.grid_search(inc=11)
-
- # Minimise.
- self.interpreter.minimise('simplex', scaling=False,
constraints=False)
-
- # Monte Carlo simulations.
- self.interpreter.monte_carlo.setup(number=self.mc_num)
- self.interpreter.monte_carlo.create_data()
- self.interpreter.monte_carlo.initial_values()
- self.interpreter.minimise('simplex', scaling=False,
constraints=False)
- self.interpreter.monte_carlo.error_analysis()
-
- # Save the relaxation rates.
- self.interpreter.value.write(param='rx',
file='r'+self.rx_type+'_'+self.freq+'.out', dir = self.directory, force=True)
-
- # Save the results.
- self.interpreter.results.write(file='results', dir = self.directory,
force=True)
-
- # 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='r'+self.rx_type+'_'+self.freq+'.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).
-
- # Save the program state.
- self.interpreter.state.save(state =
'r'+self.rx_type+'_'+self.freq+'.save', dir = self.directory, force=True)
-
-
- def check_vars(self):
- """Check that the user has set the variables correctly."""
-
- # Sequence data.
- if not isinstance(self.seq_args, list):
- raise RelaxError("The seq_args user variable '%s' must be a
list." % self.seq_args)
- if len(self.seq_args) != 8:
- raise RelaxError("The seq_args user variable '%s' must be a list
with eight elements." % self.seq_args)
- if not isinstance(self.seq_args[0], str):
- raise RelaxError("The file name component of the seq_args user
variable '%s' must be a string." % self.seq_args)
- for i in range(1, 8):
- if self.seq_args[i] != None and not isinstance(self.seq_args[i],
int):
- raise RelaxError("The column components of the seq_args user
variable '%s' must be either None or integers." % self.seq_args)
-
-
r11003 - /branches/bieri_gui/auto_analyses/relax_fit.py