r2897 - /1.3/specific_fns/model_free.py -- November 30, 2006 - 11:05

Author: bugman
Date: Thu Nov 30 11:05:08 2006
New Revision: 2897

URL: http://svn.gna.org/viewcvs/relax?rev=2897&view=rev
Log:
Fix for bug #7891 (https://gna.org/bugs/index.php?7891).

The fix was to create the 'self.relax.data.res[run][i].heteronuc' and
'self.relax.data.res[run][i].proton' data structures when reading in the 
model-free results file.


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=2897&r1=2896&r2=2897&view=diff
==============================================================================
--- 1.3/specific_fns/model_free.py (original)
+++ 1.3/specific_fns/model_free.py Thu Nov 30 11:05:08 2006
@@ -3424,7 +3424,7 @@
                 if self.read_columnar_pdb(print_flag):
                     pdb = 1
 
-            # XH vector.
+            # XH vector, heteronucleus, and proton.
             if self.data_set == 'value':
                 self.read_columnar_xh_vect()
 
@@ -3474,6 +3474,10 @@
 
             # Set the vector.
             self.relax.generic.structure.set_vector(run=self.run, 
res=self.res_index, xh_vect=xh_vect)
+
+        # The heteronucleus and proton names.
+        self.relax.data.res[self.run][self.res_index].heteronuc = 
self.file_line[self.col['pdb_heteronuc']]
+        self.relax.data.res[self.run][self.res_index].proton = 
self.file_line[self.col['pdb_proton']]
 
 
     def remove_tm(self, run, res_num):
@@ -4980,7 +4984,7 @@
                     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=pdb_heteronuc, pdb_proton=pdb_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=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)
 
 
         # Simulation values.
@@ -5169,7 +5173,7 @@
                         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=pdb_heteronuc, pdb_proton=pdb_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=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)