Author: bugman Date: Tue Dec 1 10:51:54 2015 New Revision: 28137 URL: http://svn.gna.org/viewcvs/relax?rev=28137&view=rev Log: Added the Mf.test_bug_24131_missing_interaction system test to catch another problem.
This is part of bug #24131 (https://gna.org/bugs/?24131), the BMRB export failure with the SpinContainer object having no s2 value. However the previous fix of skipping deselected spins introduced a new problem of relax still searching for the interatomic interactions for that deselected spin. Added: trunk/test_suite/shared_data/model_free/bug_24131_spins-6-7.bz2 (with props) trunk/test_suite/system_tests/scripts/model_free/bug_24131_missing_interaction.py Modified: trunk/test_suite/system_tests/model_free.py Added: trunk/test_suite/shared_data/model_free/bug_24131_spins-6-7.bz2 URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/model_free/bug_24131_spins-6-7.bz2?rev=28137&view=auto ============================================================================== Binary file - no diff available. Propchange: trunk/test_suite/shared_data/model_free/bug_24131_spins-6-7.bz2 ------------------------------------------------------------------------------ svn:mime-type = application/octet-stream Modified: trunk/test_suite/system_tests/model_free.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/model_free.py?rev=28137&r1=28136&r2=28137&view=diff ============================================================================== --- trunk/test_suite/system_tests/model_free.py (original) +++ trunk/test_suite/system_tests/model_free.py Tue Dec 1 10:51:54 2015 @@ -501,13 +501,23 @@ def test_bug_24131_bmrb_deposition(self): - """Test catching U{bug #24131<https://gna.org/bugs/?24131>}, the local tm global model selection.""" + """Test catching U{bug #24131<https://gna.org/bugs/?24131>}, the BMRB export failure with the SpinContainer object having no s2 value.""" # The output file. ds.tmpfile = mktemp() # Execute the script. self.assertRaises(RelaxError, self.script_exec, status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'model_free'+sep+'bug_24131_bmrb_deposition.py') + + + def test_bug_24131_missing_interaction(self): + """Test catching U{bug #24131<https://gna.org/bugs/?24131>}, the BMRB export failure with missing interatomic interactions.""" + + # The output file. + ds.tmpfile = mktemp() + + # Execute the script. + self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'model_free'+sep+'bug_24131_missing_interaction.py') def test_create_m4(self): Added: trunk/test_suite/system_tests/scripts/model_free/bug_24131_missing_interaction.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/model_free/bug_24131_missing_interaction.py?rev=28137&view=auto ============================================================================== --- trunk/test_suite/system_tests/scripts/model_free/bug_24131_missing_interaction.py (added) +++ trunk/test_suite/system_tests/scripts/model_free/bug_24131_missing_interaction.py Tue Dec 1 10:51:54 2015 @@ -0,0 +1,56 @@ +# Python module imports. +from os import sep + +# relax imports. +from data_store import Relax_data_store; ds = Relax_data_store() +from status import Status; status = Status() + + +# Path of the files. +path = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'model_free' + +pipe.create('model_free_final', 'mf') +results.read(file='bug_24131_spins-6-7.bz2', dir=path) + +residue.delete(res_id=':0-5') +residue.delete(res_id=':8-300') + +spin.isotope(isotope='15N', spin_id='@N', force=True) +spin.isotope(isotope='15N', spin_id='@NE1', force=True) +spin.isotope(isotope='1H', spin_id='@H', force=True) +spin.isotope(isotope='1H', spin_id='@HE1', force=True) + +spin.element(element='N', spin_id=':*@N*', force=True) +spin.element(element='H', spin_id=':*@H*', force=True) + +# interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True) + +value.set(-172 * 1e-6, 'csa', spin_id='@N*') + +relax_data.peak_intensity_type(ri_id='R1_600',type='height') +relax_data.peak_intensity_type(ri_id='R2_600',type='height') +relax_data.peak_intensity_type(ri_id='NOE_600',type='height') +relax_data.peak_intensity_type(ri_id='R1_750',type='height') +relax_data.peak_intensity_type(ri_id='R2_750',type='height') +relax_data.peak_intensity_type(ri_id='NOE_750',type='height') + + +relax_data.temp_calibration(ri_id='R1_600', method='methanol') +relax_data.temp_calibration(ri_id='R2_600', method='methanol') +relax_data.temp_calibration(ri_id='NOE_600', method='methanol') +relax_data.temp_calibration(ri_id='R1_750', method='methanol') +relax_data.temp_calibration(ri_id='R2_750', method='methanol') +relax_data.temp_calibration(ri_id='NOE_750', method='methanol') + + +relax_data.temp_control(ri_id='R1_600', method='single fid interleaving') +relax_data.temp_control(ri_id='R2_600', method='single fid interleaving') +relax_data.temp_control(ri_id='NOE_600', method='single fid interleaving') +relax_data.temp_control(ri_id='R1_750', method='single fid interleaving') +relax_data.temp_control(ri_id='R2_750', method='single fid interleaving') +relax_data.temp_control(ri_id='NOE_750', method='single fid interleaving') + +molecule.type(mol_id='#1ogt-hkca_mol2', type='protein', force=True) +bmrb.thiol_state(state='free and disulfide bound') + +bmrb.write(file=ds.tmpfile, dir=None, version='3.1', force=True) _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits
