r20993 - in /branches/relax_disp/test_suite/shared_data/dispersion/Hansen/catia_results: ./ catia.py -- September 12, 2013 - 21:07

Author: bugman
Date: Thu Sep 12 21:07:50 2013
New Revision: 20993

URL: http://svn.gna.org/viewcvs/relax?rev=20993&view=rev
Log:
Created a script for converting Flemming Hansen's data into CATIA input files.

This is for checking the relax_disp.catia_input and relax_disp.catia_execute 
user functions.


Added:
    
branches/relax_disp/test_suite/shared_data/dispersion/Hansen/catia_results/
    
branches/relax_disp/test_suite/shared_data/dispersion/Hansen/catia_results/catia.py

Added: 
branches/relax_disp/test_suite/shared_data/dispersion/Hansen/catia_results/catia.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Hansen/catia_results/catia.py?rev=20993&view=auto
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/Hansen/catia_results/catia.py
 (added)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/Hansen/catia_results/catia.py
 Thu Sep 12 21:07:50 2013
@@ -1,0 +1,26 @@
+"""Script for generating input files for CATIA and running CATIA.
+
+To run:
+
+$ ../../../../../relax --tee catia.log catia.py
+"""
+
+# Python module imports.
+from os import sep
+
+# relax module imports.
+from status import Status; status = Status()
+
+
+# Load the saved state.
+data_path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'Hansen'
+state.load(data_path+sep+'r2eff_values')
+
+# Set up the spin isotope information.
+spin.isotope('15N')
+
+# Generate the CATIA input files.
+relax_disp.catia_input(dir='.', force=True)
+
+# Execute CATIA.
+relax_disp.catia_execute()