r11353 - /branches/bieri_gui/auto_analyses/relax_fit.py -- July 27, 2010 - 04:19

Author: michaelbieri
Date: Tue Jul 27 04:19:00 2010
New Revision: 11353

URL: http://svn.gna.org/viewcvs/relax?rev=11353&view=rev
Log:
File containing unresolved residues can be a relax dummy file.

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=11353&r1=11352&r2=11353&view=diff
==============================================================================
--- branches/bieri_gui/auto_analyses/relax_fit.py (original)
+++ branches/bieri_gui/auto_analyses/relax_fit.py Tue Jul 27 04:19:00 2010
@@ -25,12 +25,13 @@
 
 # relax module imports.
 import generic_fns.structure.main
+from generic_fns import selection
 from prompt.interpreter import Interpreter
 
 
 
 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, 
view_plots=True, int_method='height', heteronuc = 'N', proton = 'H', 
mc_num=500, inc = '11'):
+    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', view_plots=True, int_method='height', heteronuc = 
'N', proton = 'H', mc_num=500, inc = '11'):
         """Perform relaxation curve fitting.
 
         @keyword filename:      Name of the output file.
@@ -47,6 +48,8 @@
         @type relax_times:      list of float
         @keyword pdb_file:      Name of the PDB file.
         @type pdb_file:         str
+        @keyword unresolved:    Filename of the unresolved spin list.
+        @type unresolved:       str
         @keyword view_plots:    Flag to automatically viu grace plots after 
calculation.
         @type view_plots:       boolean
         @keyword int_method:    The integration method, one of 'height', 
'point sum' or 'other'.
@@ -73,6 +76,7 @@
         self.file_names = file_names
         self.relax_times = relax_times
         self.pdb_file = pdb_file
+        self.unresolved = unresolved
         self.view_plots = view_plots
         self.int_method = int_method
         self.heteronuc = heteronuc
@@ -125,7 +129,8 @@
         self.interpreter.spectrum.error_analysis()
 
         # Deselect unresolved spins.
-        self.interpreter.deselect.read(file=self.unresolved)
+        selection.desel_read(file=self.unresolved, dir=None, 
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None, 
spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, boolean='AND', 
change_all=None)
+        print 'relax> deselect.read(selected residues)'
 
         # Set the relaxation curve type.
         self.interpreter.relax_fit.select_model('exp')