Author: bugman
Date: Tue Apr 2 12:39:37 2013
New Revision: 19305
URL: http://svn.gna.org/viewcvs/relax?rev=19305&view=rev
Log:
Merged revisions 19304 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
........
r19304 | bugman | 2013-04-02 12:38:54 +0200 (Tue, 02 Apr 2013) | 6 lines
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:
branches/relax_disp/ (props changed)
branches/relax_disp/specific_analyses/consistency_tests.py
branches/relax_disp/specific_analyses/jw_mapping.py
Propchange: branches/relax_disp/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Tue Apr 2 12:39:37 2013
@@ -1,1 +1,1 @@
-/trunk:1-19302
+/trunk:1-19304
Modified: branches/relax_disp/specific_analyses/consistency_tests.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/consistency_tests.py?rev=19305&r1=19304&r2=19305&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/consistency_tests.py (original)
+++ branches/relax_disp/specific_analyses/consistency_tests.py Tue Apr 2
12:39:37 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: branches/relax_disp/specific_analyses/jw_mapping.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/jw_mapping.py?rev=19305&r1=19304&r2=19305&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/jw_mapping.py (original)
+++ branches/relax_disp/specific_analyses/jw_mapping.py Tue Apr 2 12:39:37
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
r19305 - in /branches/relax_disp: ./ specific_analyses/consistency_tests.py specific_analyses/jw_mapping.py