r9839 - /branches/bmrb/test_suite/system_tests/scripts/bmrb_rw.py -- October 29, 2009 - 11:32

Author: bugman
Date: Thu Oct 29 11:32:52 2009
New Revision: 9839

URL: http://svn.gna.org/viewcvs/relax?rev=9839&view=rev
Log:
Added a number of new user function calls to the BMRB system test.


Modified:
    branches/bmrb/test_suite/system_tests/scripts/bmrb_rw.py

Modified: branches/bmrb/test_suite/system_tests/scripts/bmrb_rw.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/test_suite/system_tests/scripts/bmrb_rw.py?rev=9839&r1=9838&r2=9839&view=diff
==============================================================================
--- branches/bmrb/test_suite/system_tests/scripts/bmrb_rw.py (original)
+++ branches/bmrb/test_suite/system_tests/scripts/bmrb_rw.py Thu Oct 29 
11:32:52 2009
@@ -30,6 +30,8 @@
 spin.name(name='N')
 spin.element(element='N')
 molecule.name(name='OMP')
+molecule.type(type='polypeptide(L)')
+bmrb.thiol_state(state='reduced')
 
 # Display the data (as a test).
 relax_data.display(ri_label='R1', frq_label='800')
@@ -46,6 +48,10 @@
 bmrb.software_select('Sparky', version='3.106')
 bmrb.citation(cite_id='test', authors=[["Edward", "d'Auvergne", "E.", "J."], 
["Paul", "Gooley", "P.", "R."]], doi="10.1039/b702202f", 
pubmed_id="17579774", full_citation="d'Auvergne E. J., Gooley P. R. (2007). 
Set theory formulation of the model-free problem and the diffusion seeded 
model-free paradigm. Mol. Biosyst., 3(7), 483-494.", title="Set theory 
formulation of the model-free problem and the diffusion seeded model-free 
paradigm.", status="published", type="journal", journal_abbrev="Mol. 
Biosyst.", journal_full="Molecular Biosystems", volume=3, issue=7, 
page_first=483, page_last=498, year=2007)
 bmrb.software(name='X', url='http://nmr-relax.com', vendor_name='me', 
cite_ids=['test'], tasks=['procrastinating', 'nothing much', 'wasting time'])
+bmrb.script(file='noe.py', dir=sys.path[-1]+sep+'sample_scripts', 
analysis_type='noe', engine='relax')
+bmrb.script(file='relax_fit.py', dir=sys.path[-1]+sep+'sample_scripts', 
analysis_type='relaxation curve fitting', engine='relax')
+bmrb.script(file='full_analysis.py', dir=sys.path[-1]+sep+'sample_scripts', 
analysis_type='model-free', model_selection='AIC', engine='relax', 
model_elim=True, universal_solution=True)
+
 
 # Write, then read the data to a new data pipe.
 bmrb.write(file=ds.tmpfile, dir=None, version=ds.version, force=True)