r2600 - /1.2/generic_fns/diffusion_tensor.py -- October 04, 2006 - 07:37

Author: bugman
Date: Wed Oct  4 07:36:41 2006
New Revision: 2600

URL: http://svn.gna.org/viewcvs/relax?rev=2600&view=rev
Log:
Fix for bug #7297 (https://gna.org/bugs/index.php?7297).

This bug was reported by Alex Hansen.  The problem was that relax was being 
too strict with the
checking of the Da and Dr diffusion tensor parameters.  I have added a margin 
of error to these
checks to allow machine precision errors and optimisation precision issues 
(for the Method of
Multipliers constraint algorithm which allows the parameters outside of the 
limits).


Modified:
    1.2/generic_fns/diffusion_tensor.py

Modified: 1.2/generic_fns/diffusion_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/1.2/generic_fns/diffusion_tensor.py?rev=2600&r1=2599&r2=2600&view=diff
==============================================================================
--- 1.2/generic_fns/diffusion_tensor.py (original)
+++ 1.2/generic_fns/diffusion_tensor.py Wed Oct  4 07:36:41 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."