r19304 - in /trunk/specific_analyses: consistency_tests.py jw_mapping.py -- April 02, 2013 - 12:38

Author: bugman
Date: Tue Apr  2 12:38:54 2013
New Revision: 19304

URL: http://svn.gna.org/viewcvs/relax?rev=19304&view=rev
Log:
Ported the changes of r19302 to the consistency testing and J(w) mapping 
analyses.

This is the code for checking for infinite relaxation rates imported from 
Bruker Dynamics Centre
files.


Modified:
    trunk/specific_analyses/consistency_tests.py
    trunk/specific_analyses/jw_mapping.py

Modified: trunk/specific_analyses/consistency_tests.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/consistency_tests.py?rev=19304&r1=19303&r2=19304&view=diff
==============================================================================
--- trunk/specific_analyses/consistency_tests.py (original)
+++ trunk/specific_analyses/consistency_tests.py Tue Apr  2 12:38:54 2013
@@ -343,12 +343,24 @@
 
             # Data checks.
             if data_check:
-                # The number of relaxation data points.
+                # The number of relaxation data points (and for infinite 
data).
                 data_points = 0
+                inf_data = False
                 if hasattr(cdp, 'ri_ids') and hasattr(spin, 'ri_data'):
                     for id in cdp.ri_ids:
                         if id in spin.ri_data and spin.ri_data[id] != None:
                             data_points += 1
+
+                            # Infinite data!
+                            if isInf(spin.ri_data[id]):
+                                inf_data = True
+
+                # Infinite data.
+                if inf_data:
+                    warn(RelaxDeselectWarning(spin_id, 'infinite relaxation 
data'))
+                    spin.select = False
+                    deselect_flag = True
+                    continue
 
                 # Relaxation data must exist!
                 if not hasattr(spin, 'ri_data'):
@@ -357,7 +369,7 @@
                     deselect_flag = True
                     continue
 
-                # Require 3 or more data points.
+                # Require 3 or more relaxation data points.
                 if data_points < 3:
                     warn(RelaxDeselectWarning(spin_id, 'insufficient 
relaxation data, 3 or more data points are required'))
                     spin.select = False

Modified: trunk/specific_analyses/jw_mapping.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/jw_mapping.py?rev=19304&r1=19303&r2=19304&view=diff
==============================================================================
--- trunk/specific_analyses/jw_mapping.py (original)
+++ trunk/specific_analyses/jw_mapping.py Tue Apr  2 12:38:54 2013
@@ -286,7 +286,7 @@
         if verbose:
             print("\nOver-fit spin deselection:")
 
-        # Test the sequence data exists.
+        # Test if sequence data exists.
         if not exists_mol_res_spin_data():
             raise RelaxNoSequenceError
 
@@ -327,12 +327,24 @@
 
             # Data checks.
             if data_check:
-                # The number of relaxation data points.
+                # The number of relaxation data points (and for infinite 
data).
                 data_points = 0
+                inf_data = False
                 if hasattr(cdp, 'ri_ids') and hasattr(spin, 'ri_data'):
                     for id in cdp.ri_ids:
                         if id in spin.ri_data and spin.ri_data[id] != None:
                             data_points += 1
+
+                            # Infinite data!
+                            if isInf(spin.ri_data[id]):
+                                inf_data = True
+
+                # Infinite data.
+                if inf_data:
+                    warn(RelaxDeselectWarning(spin_id, 'infinite relaxation 
data'))
+                    spin.select = False
+                    deselect_flag = True
+                    continue
 
                 # Relaxation data must exist!
                 if not hasattr(spin, 'ri_data'):
@@ -341,7 +353,7 @@
                     deselect_flag = True
                     continue
 
-                # Require 3 or more data points.
+                # Require 3 or more relaxation data points.
                 if data_points < 3:
                     warn(RelaxDeselectWarning(spin_id, 'insufficient 
relaxation data, 3 or more data points are required'))
                     spin.select = False