r11373 - /branches/bieri_gui/auto_analyses/relax_fit.py -- July 28, 2010 - 06:48

Author: michaelbieri
Date: Wed Jul 28 06:48:45 2010
New Revision: 11373

URL: http://svn.gna.org/viewcvs/relax?rev=11373&view=rev
Log:
Spin id of PDB file is not hardcoded anymore, as requested by edward 
d'Auvergne (https://mail.gna.org/public/relax-devel/2010-07/msg00013.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=11373&r1=11372&r2=11373&view=diff
==============================================================================
--- branches/bieri_gui/auto_analyses/relax_fit.py (original)
+++ branches/bieri_gui/auto_analyses/relax_fit.py Wed Jul 28 06:48:45 2010
@@ -34,7 +34,7 @@
 
 
 class Relax_fit:
-    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):
+    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', load_spin_ids=None, mc_num=500, inc='11', view_plots=True):
         """Perform relaxation curve fitting.
 
         @keyword file_root:     File root of the output filea.
@@ -59,6 +59,8 @@
         @type heteronuc:        str
         @keyword proton:        Label of proton.
         @type proton:           str
+        @keyword load_spin_ids: Id of spin to extract in PDB file.
+        @type load_spin_ids:    str
         @keyword mc_num:        The number of Monte Carlo simulations to be 
used for error analysis at the end of the analysis.
         @type mc_num:           int
         @keyword inc:           Number of grid search increments.
@@ -84,6 +86,7 @@
         self.int_method = int_method
         self.heteronuc = heteronuc
         self.proton = proton
+        self.load_spin_ids = load_spin_ids
         self.mc_num = mc_num
         self.inc = inc
 
@@ -108,7 +111,7 @@
         # Load the sequence.
         if self.pdb_file:   # load PDB File
             self.interpreter.structure.read_pdb(self.pdb_file)
-            generic_fns.structure.main.load_spins(spin_id='@N')
+            generic_fns.structure.main.load_spins(spin_id=self.load_spin_ids)
 
         else:
             self.interpreter.sequence.read(file=self.seq_args[0], 
dir=self.seq_args[1], mol_name_col=self.seq_args[2], 
res_num_col=self.seq_args[3], res_name_col=self.seq_args[4], 
spin_num_col=self.seq_args[5], spin_name_col=self.seq_args[6], 
sep=self.seq_args[7])