Hm. It is related.
I need first to create the data structure that reflects two fields at two different relaxation times. Then I can back-calculate. :-) So I just needed to repeat the looping. best Troels 2014-05-21 18:08 GMT+02:00 Edward d'Auvergne <[email protected]>: > 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 _______________________________________________ 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
