r7660 - /1.3/generic_fns/palmer.py -- October 12, 2008 - 18:33

Author: bugman
Date: Sun Oct 12 18:33:46 2008
New Revision: 7660

URL: http://svn.gna.org/viewcvs/relax?rev=7660&view=rev
Log:
Fix for the loading of global data from the mfout file.

This only happens when a global model is optimised.  The parameters and chi2 
value are in the mfout
file but are fixed or the sum of individual chi2 vals.


Modified:
    1.3/generic_fns/palmer.py

Modified: 1.3/generic_fns/palmer.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/palmer.py?rev=7660&r1=7659&r2=7660&view=diff
==============================================================================
--- 1.3/generic_fns/palmer.py (original)
+++ 1.3/generic_fns/palmer.py Sun Oct 12 18:33:46 2008
@@ -37,6 +37,7 @@
 from physical_constants import return_gyromagnetic_ratio
 from relax_errors import RelaxDirError, RelaxFileError, 
RelaxFileOverwriteError, RelaxNoModelError, RelaxNoPdbError, 
RelaxNoSequenceError, RelaxNucleusError, RelaxProgFailError
 from relax_io import mkdir_nofail, open_write_file, test_binary
+from specific_fns.setup import model_free_obj
 
 
 def create(dir=None, binary=None, diff_search=None, sims=None, 
sim_type=None, trim=None, steps=None, heteronuc_type=None, atom1=None, 
atom2=None, spin_id=None, force=False, constraints=True):
@@ -616,6 +617,9 @@
     if not access(dir + "/mfout", F_OK):
         raise RelaxFileError, ('Modelfree4', dir + "/mfout")
 
+    # Determine the parameter set.
+    model_type = model_free_obj.determine_model_type()
+
     # Open the file.
     mfout_file = open(dir + "/mfout", 'r')
     mfout_lines = mfout_file.readlines()
@@ -631,14 +635,16 @@
             row = split(mfout_lines[i])
             sims = int(row[1])
 
-    # Global chi2.
-    row = split(mfout_lines[global_chi2_pos])
-    cdp.chi2 = float(row[1])
-
-    # Diffusion tensor.
-    if cdp.diff_tensor.type == 'sphere':
-        tm_row = split(mfout_lines[diff_pos])
-        cdp.diff_tensor.tm = float(tm_row[2])
+    # Global data.
+    if model_type in ['all', 'diff']:
+        # Global chi-squared.
+        row = split(mfout_lines[global_chi2_pos])
+        cdp.chi2 = float(row[1])
+
+        # Diffusion tensor.
+        if cdp.diff_tensor.type == 'sphere':
+            tm_row = split(mfout_lines[diff_pos])
+            cdp.diff_tensor.tm = float(tm_row[2])
 
     # Loop over the sequence.
     pos = 0