r2603 - /1.3/generic_fns/diffusion_tensor.py -- October 07, 2006 - 10:53

Author: bugman
Date: Sat Oct  7 10:52:57 2006
New Revision: 2603

URL: http://svn.gna.org/viewcvs/relax?rev=2603&view=rev
Log:
Ported r2600 from the 1.2 line.

The command used was:
svn merge -r2599:2600 svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.2

This fixes bug #7297 (https://gna.org/bugs/index.php?7297).


Modified:
    1.3/generic_fns/diffusion_tensor.py

Modified: 1.3/generic_fns/diffusion_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/diffusion_tensor.py?rev=2603&r1=2602&r2=2603&view=diff
==============================================================================
--- 1.3/generic_fns/diffusion_tensor.py (original)
+++ 1.3/generic_fns/diffusion_tensor.py Sat Oct  7 10:52:57 2006
@@ -1336,6 +1336,9 @@
     def test_params(self, num_params):
         """Function for testing the validity of the input parameters."""
 
+        # An allowable error to account for machine precision, optimisation 
quality, etc.
+        error = 1e-4
+
         # tm.
         tm = self.relax.data.diff[self.run].tm
         if tm <= 0.0 or tm > 1e-6:
@@ -1348,7 +1351,7 @@
             Da = self.relax.data.diff[self.run].Da
 
             # Da.
-            if Da < -1.5*Diso or Da > 3.0*Diso:
+            if Da < (-1.5*Diso - error*Diso) or Da > (3.0*Diso + error*Diso):
                 raise RelaxError, "The Da value of " + `Da` + " should be 
between -3/2 * Diso and 3Diso."
 
         # Ellipsoid.
@@ -1359,11 +1362,11 @@
             Dr = self.relax.data.diff[self.run].Dr
 
             # Da.
-            if Da < 0.0 or Da > 3.0*Diso:
+            if Da < (0.0 - error*Diso) or Da > (3.0*Diso + error*Diso):
                 raise RelaxError, "The Da value of " + `Da` + " should be 
between zero and 3Diso."
 
             # Dr.
-            if Dr < 0.0 or Dr > 1.0:
+            if Dr < (0.0 - error) or Dr > (1.0 + error):
                 raise RelaxError, "The Dr value of " + `Dr` + " should be 
between zero and one."