r28091 - /trunk/sample_scripts/model_free/back_calculate.py -- November 23, 2015 - 10:20

Author: bugman
Date: Mon Nov 23 10:20:47 2015
New Revision: 28091

URL: http://svn.gna.org/viewcvs/relax?rev=28091&view=rev
Log:
Added a sample script for back-calculating relaxation data from a model-free 
results file.

This is useful when the results file is not the final model, as these results 
file do not contain
the back-calculated data.  This is in response to Christina Möller's sr #3303 
support request
(https://gna.org/support/?3303).


Added:
    trunk/sample_scripts/model_free/back_calculate.py

Added: trunk/sample_scripts/model_free/back_calculate.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/sample_scripts/model_free/back_calculate.py?rev=28091&view=auto
==============================================================================
--- trunk/sample_scripts/model_free/back_calculate.py   (added)
+++ trunk/sample_scripts/model_free/back_calculate.py   Mon Nov 23 10:20:47 
2015
@@ -0,0 +1,34 @@
+###############################################################################
+#                                                                            
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+# Copyright (C) 2004-2015 Edward d'Auvergne                                  
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+#                                                                            
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+# This file is part of the program relax (http://www.nmr-relax.com).         
 #
+#                                                                            
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+# This program is free software: you can redistribute it and/or modify       
 #
+# it under the terms of the GNU General Public License as published by       
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+# the Free Software Foundation, either version 3 of the License, or          
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+# (at your option) any later version.                                        
 #
+#                                                                            
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+# This program is distributed in the hope that it will be useful,            
 #
+# but WITHOUT ANY WARRANTY; without even the implied warranty of             
 #
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              
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+# GNU General Public License for more details.                               
 #
+#                                                                            
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+# You should have received a copy of the GNU General Public License          
 #
+# along with this program.  If not, see <http://www.gnu.org/licenses/>.      
 #
+#                                                                            
 #
+###############################################################################
+
+"""Back-calculate and save relaxation data starting from a saved model-free 
results file."""
+
+
+# Load the results as a state file.
+state.load('results')
+
+# Loop over each relaxation data set.
+for ri_id in cdp.ri_ids:
+    # Back calculate the relaxation data.
+    relax_data.back_calc(ri_id=ri_id, ri_type=cdp.ri_type[ri_id], 
frq=cdp.spectrometer_frq[ri_id])
+
+    # Write the data.
+    relax_data.write(ri_id=ri_id, file='%s.out' % ri_id.lower(), bc=True, 
force=True)