r19237 - in /branches/relax_disp: specific_analyses/relax_disp.py user_functions/relax_disp.py -- March 27, 2013 - 15:24

Author: bugman
Date: Wed Mar 27 15:24:08 2013
New Revision: 19237

URL: http://svn.gna.org/viewcvs/relax?rev=19237&view=rev
Log:
Ported r8687 from the old relax_disp branch into the new branch.

The command used was:
svn merge -r8686:8687 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/relax_disp/specific_fns/@r18123
 specific_analyses

The prompt package changes were manually ported to the user_functions package.

.....
  r8687 | semor | 2009-01-27 23:11:53 +0100 (Tue, 27 Jan 2009) | 3 lines
  Changed paths:
     M /branches/relax_disp/prompt/relax_disp.py
     M /branches/relax_disp/specific_fns/relax_disp.py
  
  A few fixes based on the unit tests problems.
.....


Modified:
    branches/relax_disp/specific_analyses/relax_disp.py
    branches/relax_disp/user_functions/relax_disp.py

Modified: branches/relax_disp/specific_analyses/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp.py?rev=19237&r1=19236&r2=19237&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp.py Wed Mar 27 15:24:08 
2013
@@ -241,7 +241,7 @@
         return results[result_index]
 
 
-    def calc_r2eff(self, exp_type='cpmg', id=None, delayT=None, 
int_cpmg=0.0, int_ref=0.0):
+    def calc_r2eff(self, exp_type='cpmg', id=None, delayT=None, 
int_cpmg=0.0, int_ref=1.0):
         """Calculate the effective transversal relaxation rate from the peak 
intensities. The
         equation depends on the experiment type chosen, either 'cpmg' or 
'r1rho'.
 
@@ -258,10 +258,20 @@
         @type int_ref:       float
         """
 
-        if exp_type == 'cpmg':
+        # Avoid division by zero.
+        if int_ref == 0:
+            raise RelaxError, "The reference peak intensity should not have 
a value of 0 (zero)"
+
+        # Avoid other inmpossible mathematical situation.
+        if int_cpmg == 0:
+            raise RelaxError, "The CPMG peak intensity should not have a 
value of 0 (zero)"
+
+        if delayT == 0:
+            raise RelaxError, "The CPMG constant time delay (T) should not 
have a value of 0 (zero)"
+
+        if exp_type == 'cpmg' and delayT != None:
             r2eff = - ( 1 / delayT ) * log ( int_cpmg / int_ref )
-
-        return r2eff
+            return r2eff
 
 
     def cpmg_frq(self, cpmg_frq=None, spectrum_id=None):

Modified: branches/relax_disp/user_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/user_functions/relax_disp.py?rev=19237&r1=19236&r2=19237&view=diff
==============================================================================
--- branches/relax_disp/user_functions/relax_disp.py (original)
+++ branches/relax_disp/user_functions/relax_disp.py Wed Mar 27 15:24:08 2013
@@ -70,7 +70,7 @@
 )
 uf.add_keyarg(
     name = "int_ref",
-    default = "0.0",
+    default = "1.0",
     py_type = "float",
     desc_short = "reference peak intensity",
     desc = "Intensity of the peak in the reference spectrum.."