Hi,
Once all the changes are complete, it might be worth mentioning this
on the relax-users mailing list with a link to the file (via
http://svn.gna.org/viewcvs/relax/).
Regards,
Edward
On 30 May 2011 04:38,<michael.bieri@xxxxxxxxxxxxx> wrote:
Author: michaelbieri
Date: Mon May 30 04:38:17 2011
New Revision: 12830
URL: http://svn.gna.org/viewcvs/relax?rev=12830&view=rev
Log:
If no diffusion tensor is present, creation of diffusion pdb will be skipped.
Modified:
1.3/sample_scripts/model_free/final_data_extraction.py
Modified: 1.3/sample_scripts/model_free/final_data_extraction.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/model_free/final_data_extraction.py?rev=12830&r1=12829&r2=12830&view=diff
==============================================================================
--- 1.3/sample_scripts/model_free/final_data_extraction.py (original)
+++ 1.3/sample_scripts/model_free/final_data_extraction.py Mon May 30
04:38:17 2011
@@ -15,6 +15,7 @@
# relax module imports.
from generic_fns.mol_res_spin import spin_loop
from generic_fns import pipes
+from relax_errors import RelaxError
@@ -131,16 +132,6 @@
grace.write(x_data_type='spin', y_data_type='csa', file='csa.agr',
force=True)
grace.write(x_data_type='te', y_data_type='s2', file='s2-te.agr',
force=True)
-##################################################################################################
-
-#Create Diffusion Tensor
-
-# Display the diffusion tensor.
-diffusion_tensor.display()
-
-# Create the tensor PDB file.
-tensor_file = 'tensor.pdb'
-structure.create_diff_tensor_pdb(file=tensor_file, force=True)
##################################################################################################
@@ -244,6 +235,24 @@
file.close()
+##################################################################################################
+
+#Create Diffusion Tensor
+
+# Try to read the diffusion tensor.
+try:
+ # Display the diffusion tensor.
+ diffusion_tensor.display()
+
+ # Create the tensor PDB file.
+ tensor_file = 'tensor.pdb'
+ structure.create_diff_tensor_pdb(file=tensor_file, force=True)
+
+# No diffusion in model (local tm model)
+except:
+ print "No diffusion tensor found."
+
+
##################################################################################################
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