r2949 - /1.3/specific_fns/model_free.py -- January 06, 2007 - 11:07

Author: bugman
Date: Sat Jan  6 11:06:52 2007
New Revision: 2949

URL: http://svn.gna.org/viewcvs/relax?rev=2949&view=rev
Log:
Fix for bug #8187 (https://gna.org/bugs/?8187).

The model-free results writing function was expecting the spin system 
specific data structures
'heteronuc' and 'proton' to exist however they only exist if the user 
function 'structure.vectors()'
has been called.  Now None is supplied to the line writing function if 
they're not there.


Modified:
    1.3/specific_fns/model_free.py

Modified: 1.3/specific_fns/model_free.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free.py?rev=2949&r1=2948&r2=2949&view=diff
==============================================================================
--- 1.3/specific_fns/model_free.py (original)
+++ 1.3/specific_fns/model_free.py Sat Jan  6 11:06:52 2007
@@ -4829,6 +4829,13 @@
             if hasattr(data, 'xh_vect'):
                 xh_vect = replace(`data.xh_vect.tolist()`, ' ', '')
 
+            # Heteronucleus and proton names.
+            heteronuc = None
+            proton = None
+            if hasattr(data, 'heteronuc'):
+                heteronuc = data.heteronuc
+                proton = data.proton
+
             # Relaxation data and errors.
             ri = []
             ri_error = []
@@ -4851,7 +4858,7 @@
                         ri_error.append(None)
 
             # Write the line.
-            self.write_columnar_line(file=file, num=data.num, 
name=data.name, select=data.select, data_set='value', nucleus=nucleus, 
model=model, equation=equation, params=params, param_set=self.param_set, 
s2=s2, s2f=s2f, s2s=s2s, local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex, 
r=r, csa=csa, chi2=chi2, i=iter, f=f, g=g, h=h, warn=warn, 
diff_type=diff_type, diff_params=diff_params, pdb=pdb, pdb_model=pdb_model, 
pdb_heteronuc=data.heteronuc, pdb_proton=data.proton, xh_vect=xh_vect, 
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq, 
ri=ri, ri_error=ri_error)
+            self.write_columnar_line(file=file, num=data.num, 
name=data.name, select=data.select, data_set='value', nucleus=nucleus, 
model=model, equation=equation, params=params, param_set=self.param_set, 
s2=s2, s2f=s2f, s2s=s2s, local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex, 
r=r, csa=csa, chi2=chi2, i=iter, f=f, g=g, h=h, warn=warn, 
diff_type=diff_type, diff_params=diff_params, pdb=pdb, pdb_model=pdb_model, 
pdb_heteronuc=heteronuc, pdb_proton=proton, xh_vect=xh_vect, 
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq, 
ri=ri, ri_error=ri_error)
 
 
         # Errors.
@@ -4984,7 +4991,7 @@
                     xh_vect = replace(`data.xh_vect.tolist()`, ' ', '')
 
                 # Write the line.
-                self.write_columnar_line(file=file, num=data.num, 
name=data.name, select=data.select, data_set='error', nucleus=nucleus, 
model=model, equation=equation, params=params, param_set=self.param_set, 
s2=s2, s2f=s2f, s2s=s2s, local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex, 
r=r, csa=csa, diff_type=diff_type, diff_params=diff_params, pdb=pdb, 
pdb_model=pdb_model, pdb_heteronuc=data.heteronuc, pdb_proton=data.proton, 
xh_vect=xh_vect, ri_labels=ri_labels, remap_table=remap_table, 
frq_labels=frq_labels, frq=frq, ri=ri, ri_error=ri_error)
+                self.write_columnar_line(file=file, num=data.num, 
name=data.name, select=data.select, data_set='error', nucleus=nucleus, 
model=model, equation=equation, params=params, param_set=self.param_set, 
s2=s2, s2f=s2f, s2s=s2s, local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex, 
r=r, csa=csa, diff_type=diff_type, diff_params=diff_params, pdb=pdb, 
pdb_model=pdb_model, pdb_heteronuc=heteronuc, pdb_proton=proton, 
xh_vect=xh_vect, ri_labels=ri_labels, remap_table=remap_table, 
frq_labels=frq_labels, frq=frq, ri=ri, ri_error=ri_error)
 
 
         # Simulation values.
@@ -5173,7 +5180,7 @@
                         xh_vect = replace(`data.xh_vect.tolist()`, ' ', '')
 
                     # Write the line.
-                    self.write_columnar_line(file=file, num=data.num, 
name=data.name, select=data.select, select_sim=select_sim, 
data_set='sim_'+`i`, nucleus=nucleus, model=model, equation=equation, 
params=params, param_set=self.param_set, s2=s2, s2f=s2f, s2s=s2s, 
local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex, r=r, csa=csa, chi2=chi2, 
i=iter, f=f, g=g, h=h, warn=warn, diff_type=diff_type, 
diff_params=diff_params, pdb=pdb, pdb_model=pdb_model, 
pdb_heteronuc=data.heteronuc, pdb_proton=data.proton, xh_vect=xh_vect, 
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq, 
ri=ri, ri_error=ri_error)
+                    self.write_columnar_line(file=file, num=data.num, 
name=data.name, select=data.select, select_sim=select_sim, 
data_set='sim_'+`i`, nucleus=nucleus, model=model, equation=equation, 
params=params, param_set=self.param_set, s2=s2, s2f=s2f, s2s=s2s, 
local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex, r=r, csa=csa, chi2=chi2, 
i=iter, f=f, g=g, h=h, warn=warn, diff_type=diff_type, 
diff_params=diff_params, pdb=pdb, pdb_model=pdb_model, 
pdb_heteronuc=heteronuc, pdb_proton=proton, xh_vect=xh_vect, 
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq, 
ri=ri, ri_error=ri_error)