Hi Troels, This will not work as the relaxation dispersion API functions bmrb_read() and bmrb_write() need to be implemented. But this will require discussions with Eldon Ulrich from the BMRB to jointly develop this (http://thread.gmane.org/gmane.science.nmr.relax.devel/7144/focus=7152).
Regards, Edward On 3 October 2014 18:30, <[email protected]> wrote: > Author: tlinnet > Date: Fri Oct 3 18:30:36 2014 > New Revision: 26144 > > URL: http://svn.gna.org/viewcvs/relax?rev=26144&view=rev > Log: > Added systemtest Relax_disp.test_bmrb_sub_cpmg() to try calling the bmrb > functions in relax. > > task #7858 (https://gna.org/task/?7858): Make it possible to submit CPMG > experiments for BMRB > > Modified: > trunk/test_suite/system_tests/relax_disp.py > > Modified: trunk/test_suite/system_tests/relax_disp.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_disp.py?rev=26144&r1=26143&r2=26144&view=diff > ============================================================================== > --- trunk/test_suite/system_tests/relax_disp.py (original) > +++ trunk/test_suite/system_tests/relax_disp.py Fri Oct 3 18:30:36 2014 > @@ -1223,6 +1223,43 @@ > self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].dw, dw_ppm, 6) > self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].pA, 1-pb, 6) > self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].kex, kex, 2) > + > + > + def test_bmrb_sub_cpmg(self): > + """U{Task #7858: <https://gna.org/task/?7858>} Make it possible to > submit CPMG experiments for BMRB. > + This uses CPMG data from: > + > + Webb H, Tynan-Connolly BM, Lee GM, Farrell D, O'Meara F, > Soendergaard CR, Teilum K, Hewage C, McIntosh LP, Nielsen JE > + Remeasuring HEWL pK(a) values by NMR spectroscopy: methods, > analysis, accuracy, and implications for theoretical pK(a) calculations. > + (2011), Proteins: Struct, Funct, Bioinf 79(3):685-702, DOI > 10.1002/prot.22886 > + """ > + > + # Define path to data > + prev_data_path = status.install_path + > sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'HWebb_KTeilum_Proteins_Struct_Funct_Bioinf_2011' > + > + # Read data. > + self.interpreter.results.read(prev_data_path + sep + > 'FT_-_CR72_-_min_-_128_-_free_spins') > + > + # Set element > + self.interpreter.spin.element(element='N', spin_id=':*@N', > force=False) > + #self.interpreter.spin.isotope(isotope='15N', spin_id=':*@N', > force=False) > + # Rename molecule from None to 'HEWL' > + self.interpreter.molecule.name(mol_id=None, name='HEWL', force=True) > + self.interpreter.molecule.type(mol_id='#HEWL', type='protein', > force=False) > + > + for cur_spin, mol_name, resi, resn, spin_id in > spin_loop(full_info=True, return_id=True, skip_desel=True): > + print(spin_id) > + if resn == 'C': > + print(resi, resn) > + > + # Select the thiol state of the system. > + # 'all disulfide bound', 'all free', 'all other bound', 'disulfide > and other bound', 'free and disulfide bound', 'free and other bound', 'free > disulfide and other bound', 'not available', 'not present', 'not reported', > 'unknown' > + self.interpreter.bmrb.thiol_state(state='not reported') > + > + # relax_data.temp_calibration(ri_id=None, method=None) > + > + # Call display of bmrb. > + self.interpreter.bmrb.display() > > > def test_bug_21081_disp_cluster_fail(self): > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-commits mailing list > [email protected] > > 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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] 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-devel
