r7676 - /1.3/generic_fns/palmer.py -- October 12, 2008 - 19:48

Author: bugman
Date: Sun Oct 12 19:48:55 2008
New Revision: 7676

URL: http://svn.gna.org/viewcvs/relax?rev=7676&view=rev
Log:
The spheroidal diffusion tensor from the mfout file is now read and loaded 
into the relax data store.


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=7676&r1=7675&r2=7676&view=diff
==============================================================================
--- 1.3/generic_fns/palmer.py (original)
+++ 1.3/generic_fns/palmer.py Sun Oct 12 19:48:55 2008
@@ -33,7 +33,7 @@
 
 # relax module imports.
 from generic_fns.mol_res_spin import exists_mol_res_spin_data, spin_loop
-from generic_fns import pipes
+from generic_fns import diffusion_tensor, pipes
 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
@@ -645,10 +645,24 @@
         row = split(mfout_lines[global_chi2_pos])
         cdp.chi2 = float(row[1])
 
-        # Diffusion tensor.
+        # Spherical diffusion tensor.
         if cdp.diff_tensor.type == 'sphere':
+            # Split the lines.
             tm_row = split(mfout_lines[diff_pos])
+
+            # Set the params.
             cdp.diff_tensor.tm = float(tm_row[2])
+
+        # Spheroid diffusion tensor.
+        else:
+            # Split the lines.
+            tm_row = split(mfout_lines[diff_pos])
+            dratio_row = split(mfout_lines[diff_pos+1])
+            theta_row = split(mfout_lines[diff_pos+2])
+            phi_row = split(mfout_lines[diff_pos+3])
+
+            # Set the params.
+            diffusion_tensor.set([float(tm_row[2]), float(dratio_row[2]), 
float(theta_row[2]), float(phi_row[2])], ['tm', 'Dratio', 'theta', 'phi'])
 
     # Loop over the sequence.
     pos = 0