r11042 - /1.3/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py -- March 19, 2010 - 15:22

Author: bugman
Date: Fri Mar 19 15:22:09 2010
New Revision: 11042

URL: http://svn.gna.org/viewcvs/relax?rev=11042&view=rev
Log:
Modified the ri_back_calc.py to back calculate the relaxation data for the 
given tensor.


Modified:
    1.3/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py

Modified: 1.3/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py?rev=11042&r1=11041&r2=11042&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py (original)
+++ 1.3/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py Fri Mar 
19 15:22:09 2010
@@ -12,7 +12,7 @@
 
 # Stand alone operation.
 if not hasattr(ds, 'diff_type'):
-    ds.diff_type = 'spheroid'
+    ds.diff_type = 'ellipsoid'
 
 # A data pipe.
 pipe.create('diff_opt', 'mf')
@@ -29,13 +29,6 @@
 # Set the spin name and then load the NH vectors.
 spin.name(name='N')
 structure.vectors(spin_id='@N', attached='H*', ave=False)
-
-# Load the relaxation data.
-frq = array([500, 600, 700, 800], float64)
-for i in range(len(frq)):
-    relax_data.read('R1', str(int(frq[i])), frq[i] * 1e6, 
'R1.%s.out'%str(int(frq[i])), dir=path, res_num_col=1, data_col=2, 
error_col=3)
-    relax_data.read('R2', str(int(frq[i])), frq[i] * 1e6, 
'R2.%s.out'%str(int(frq[i])), dir=path, res_num_col=1, data_col=2, 
error_col=3)
-    relax_data.read('NOE', str(int(frq[i])), frq[i] * 1e6, 
'NOE.%s.out'%str(int(frq[i])), dir=path, res_num_col=1, data_col=2, 
error_col=3)
 
 # Initialise the diffusion tensors.
 if ds.diff_type == 'sphere':
@@ -56,5 +49,23 @@
 # Select the model-free model.
 model_free.select_model(model='m0')
 
-# Optimisation.
-minimise('newton')
+# Back-calculate.
+frq = array([500], float64)
+#frq = array([500, 600, 700, 800], float64)
+for i in range(len(frq)):
+    relax_data.back_calc(ri_label='R1', frq_label=str(int(frq[i])), 
frq=frq[i] * 1e6)
+    relax_data.back_calc(ri_label='R2', frq_label=str(int(frq[i])), 
frq=frq[i] * 1e6)
+    relax_data.back_calc(ri_label='NOE', frq_label=str(int(frq[i])), 
frq=frq[i] * 1e6)
+
+relax_data.display(ri_label='R1', frq_label='500')
+
+# Load the original relaxation data into another data pipe.
+pipe.create('orig_data', 'mf')
+sequence.read('NOE.500.out', dir=path, res_num_col=1)
+for i in range(len(frq)):
+    relax_data.read('R1', str(int(frq[i])), frq[i] * 1e6, 
'R1.%s.out'%str(int(frq[i])), dir=path, res_num_col=1, data_col=2, 
error_col=3)
+    relax_data.read('R2', str(int(frq[i])), frq[i] * 1e6, 
'R2.%s.out'%str(int(frq[i])), dir=path, res_num_col=1, data_col=2, 
error_col=3)
+    relax_data.read('NOE', str(int(frq[i])), frq[i] * 1e6, 
'NOE.%s.out'%str(int(frq[i])), dir=path, res_num_col=1, data_col=2, 
error_col=3)
+relax_data.display(ri_label='R1', frq_label='500')
+
+