Author: bugman
Date: Wed Feb 20 10:13:37 2013
New Revision: 18518
URL: http://svn.gna.org/viewcvs/relax?rev=18518&view=rev
Log:
Merged revisions 18515,18517 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
........
r18515 | bugman | 2013-02-20 10:04:57 +0100 (Wed, 20 Feb 2013) | 5 lines
The spin name, element and isotope is now set in
Mf.test_bug_20531_molmol_macro_write_relaxfault.
This is required in this system test so that the marco creation is not
skipped.
........
r18517 | bugman | 2013-02-20 10:13:01 +0100 (Wed, 20 Feb 2013) | 7 lines
Added some work-arounds for the model-free specific code for when no
relaxation data is present.
This is needed for the Rex scaling, as the ID of the first relaxation data
set was being used to
select the first frequency. As caught by the
Mf.test_bug_20531_molmol_macro_write_relaxfault system
test, this fails if no relaxation data is present.
........
Modified:
branches/frame_order_testing/ (props changed)
branches/frame_order_testing/specific_fns/model_free/macro_base.py
branches/frame_order_testing/specific_fns/model_free/main.py
branches/frame_order_testing/test_suite/system_tests/model_free.py
Propchange: branches/frame_order_testing/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Wed Feb 20 10:13:37 2013
@@ -1,1 +1,1 @@
-/trunk:1-18514
+/trunk:1-18517
Modified: branches/frame_order_testing/specific_fns/model_free/macro_base.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/specific_fns/model_free/macro_base.py?rev=18518&r1=18517&r2=18518&view=diff
==============================================================================
--- branches/frame_order_testing/specific_fns/model_free/macro_base.py
(original)
+++ branches/frame_order_testing/specific_fns/model_free/macro_base.py Wed
Feb 20 10:13:37 2013
@@ -442,8 +442,18 @@
def classic_rex(self, res_num, rex, colour_start, colour_end,
colour_list):
"""Function for generating the bond width and colours for
correlation times."""
- # The Rex value at the first field strength.
- rex = rex * (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
+ # The 1st spectrometer frequency.
+ if not hasattr(cdp, 'frq'):
+ raise RelaxError("No spectrometer frequency information is
present in the current data pipe.")
+ if hasattr(cdp, 'ri_ids'):
+ frq = cdp.frq[cdp.ri_ids[0]]
+ else: # Take the highest frequency, if all else fails.
+ frqs = cdp.frq.values()
+ frqs.sort()
+ frq = frqs[-1]
+
+ # The Rex value.
+ rex = rex * (2.0 * pi * frq)**2
# The bond width (aiming for a width range of 2 to 0 for Rex values
of 0 to 25 s^-1).
width = 2.0 - 2.0 / (rex/5.0 + 1.0)
Modified: branches/frame_order_testing/specific_fns/model_free/main.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/specific_fns/model_free/main.py?rev=18518&r1=18517&r2=18518&view=diff
==============================================================================
--- branches/frame_order_testing/specific_fns/model_free/main.py (original)
+++ branches/frame_order_testing/specific_fns/model_free/main.py Wed Feb 20
10:13:37 2013
@@ -521,8 +521,22 @@
@rtype: float
"""
+ # No frequency info.
+ if not hasattr(cdp, 'frq'):
+ raise RelaxError("No spectrometer frequency information is
present in the current data pipe.")
+
+ # The 1st spectrometer frequency.
+ if hasattr(cdp, 'ri_ids'):
+ frq = cdp.frq[cdp.ri_ids[0]]
+
+ # Take the highest frequency, if all else fails.
+ else:
+ frqs = cdp.frq.values()
+ frqs.sort()
+ frq = frqs[-1]
+
# The factor.
- return 1.0 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
+ return 1.0 / (2.0 * pi * frq)**2
def _create_model(self, model=None, equation=None, params=None,
spin_id=None):
Modified: branches/frame_order_testing/test_suite/system_tests/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/system_tests/model_free.py?rev=18518&r1=18517&r2=18518&view=diff
==============================================================================
--- branches/frame_order_testing/test_suite/system_tests/model_free.py
(original)
+++ branches/frame_order_testing/test_suite/system_tests/model_free.py Wed
Feb 20 10:13:37 2013
@@ -298,6 +298,11 @@
# Load some sequence data.
self.interpreter.sequence.read(file='Ap4Aase.seq',
dir=status.install_path + sep+'test_suite'+sep+'shared_data'+sep,
res_num_col=1, res_name_col=2)
+
+ # Set some spin info.
+ self.interpreter.spin.name('N')
+ self.interpreter.spin.element('N')
+ self.interpreter.spin.isotope('15N')
# The models to create.
models = ['m0', 'm1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8',
'm9'] + ['tm0', 'tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6', 'tm7', 'tm8', 'tm9']
r18518 - in /branches/frame_order_testing: ./ specific_fns/model_free/ test_suite/system_tests/