Hi Troels, The change does not match the description - there appears to be no time structures set up. Is this the correct change?
Regards, Edward On 21 May 2014 17:43, <[email protected]> wrote: > Author: tlinnet > Date: Wed May 21 17:43:49 2014 > New Revision: 23311 > > URL: http://svn.gna.org/viewcvs/relax?rev=23311&view=rev > Log: > Modified cpmg_synthetic script to first create all time structures before > doing back-calculation. > > bug #22017: (https://gna.org/bugs/index.php?22017) LinAlgError, for all > numerical CPMG models. > > The numerical models need all time points which are defined in setup, to be > present > when calculating. > > Modified: > trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py > > Modified: trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py?rev=23311&r1=23310&r2=23311&view=diff > ============================================================================== > --- trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py > (original) > +++ trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py Wed > May 21 17:43:49 2014 > @@ -380,8 +380,8 @@ > after = getattr(cur_spin, mo_param) > print(cur_spin.model, res_name, cur_spin_id, mo_param, before) > > -## Now doing the back calculation of R2eff values. > -# First loop over the frequencies. > +####### Now doing the back calculation of R2eff values. > +# First create fake data and read it in. > for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True): > exp_id = exp_ids[mi] > exp = exps[mi] > @@ -409,10 +409,24 @@ > # This is a trick, or else relax complains. > relax_disp.r2eff_read_spin(id=exp_id, spin_id=cur_spin_id, > file=file_name, dir=ds.tmpdir, disp_point_col=1, data_col=2, error_col=3) > > + > +# Now back-calculate. > +for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True): > + exp_id = exp_ids[mi] > + exp = exps[mi] > + sfrq, time_T2, ncycs, r2eff_errs = exp > + > + # Then loop over the spins. > + for res_name, res_num, spin_name, params in cur_spins: > + cur_spin_id = ":%i@%s"%(res_num, spin_name) > + cur_spin = return_spin(cur_spin_id) > + > ### Now back calculate values from parameters, and stuff R2eff it > back. > print("Generating data with MODEL:%s, for spin id:%s"%(model_create, > cur_spin_id)) > r2effs = optimisation.back_calc_r2eff(spin=cur_spin, > spin_id=cur_spin_id) > > + # Define file name > + file_name = "%s%s.txt" % (exp_id, cur_spin_id .replace('#', > '_').replace(':', '_').replace('@', '_')) > file = open_write_file(file_name=file_name, dir=ds.resdir, > force=True) > ## Loop over the R2eff structure > # Loop over the points. > > > _______________________________________________ > 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
