Hi, To reproduce the problem, would you have data for a single spin system? I can reproduce the issue you see with the repository copy of NESSY using some random data, but it would be useful for debugging purposes to have a little bit of real data (if you'd like to keep it completely secret, then you could randomise the data a little). I would also highly recommend submitting a bug report for this at https://gna.org/bugs/?func=additem&group=nessy. This will help other NESSY users who encounter the same issue.
Cheers, Edward On 26 June 2012 15:19, Susmita Borthakur <[email protected]> wrote: > Hi Edward, > > Thank you for your mail and also for pointing me to the right email address. > As I mentioned in my previous mail, I tried fitting some R1rho > (off-resonance) data using NESSY -12.3.1 (on UBUNTU) and received error > messages. Please see below for the details of the experimental set up and > the error messages: > > Experimental set up- > > Experiment Type: R1rho Dispersion (off-resonance) > > Heteronuclear Frequency [MHz]: > > 81.079 > > Offset [Hz]: > > 2000 > > Spin-lock time [s]: > > 0.02 > 0.04 > 0.06 > 0.08 > 0.1 > > Spin-lock power [Hz]: > > 0.08 > > Analysis- > > > Execution Protocol...... > > > Evaluating Datasets and Experiments: > ================================================== > > > Checking if project folder is set up... [Ok] > > Evaluating Experiment 1..... > ============================================= > > > Experiment 1 checked. > > ----------------------------------------------------------------- > 1 experiment will be analyzed. > ----------------------------------------------------------------- > > > Experiment mode: Off resonance R1rho relaxation dispersion. > > Reading data....done. > > Starting R1rho calculation. > > Calculating R1rho for residue 1, Offset: 12566.3706Hz > R1rho: 15.1 > R1rho: 15.1 > R1rho: 15.1 > R1rho: 15.100 > R1rho: -54.45 > R1rho: 8.1449 > R1rho: 8.1449 > R1rho: -0.423 > R1rho: -0.423 > R1rho: -9.194 > R1rho: -9.194 > R1rho: -11.35 > R1rho: -11.35 > R1rho: -11.21 > R1rho: -11.21 > R1rho: -11.21 > R1rho: -11.21 > R1rho: -11.21 > R1rho: -11.21 > R1rho: -11.21 > R1rho: -11.21 > R1rho: -11.21 > R1rho: -11.21 > R1rho: -11.21 > > Calculating R1rho for residue 2, Offset: 12566.3706Hz > R1rho: 15.1 > R1rho: 15.1 > R1rho: 15.1 > R1rho: 15.100 > R1rho: -49.77 > R1rho: 8.6127 > R1rho: 8.6127 > R1rho: 0.3406 > R1rho: 0.3406 > R1rho: -8.368 > R1rho: -8.368 > R1rho: -10.65 > R1rho: -10.65 > R1rho: -10.51 > R1rho: -10.51 > R1rho: -10.50 > R1rho: -10.50 > R1rho: -10.50 > R1rho: -10.50 > R1rho: -10.50 > R1rho: -10.50 > R1rho: -10.50 > > Pooled variance for residue 1, of experiment 1 is 1.0 > Pooled variance for residue 2, of experiment 1 is 1.0 > > Fitting residue 1 to model 1... > R1: 0.01/s, R2: 15.1 1/s > NESSY error> Unhandled exception in thread started by > NESSY error> > NESSY error> Traceback (most recent call last): > NESSY error> File "/usr/share/nessy/elements/redirect.py", line 93, in > write > NESSY error> > NESSY error> self.report.SetSelection(self.max-self.pageno) > NESSY error> File > "/usr/lib/python2.7/dist-packages/wx-2.8-gtk2-unicode/wx/_controls.py", line > 3013, in SetSelection > NESSY error> > NESSY error> return _controls_.BookCtrlBase_SetSelection(*args, **kwargs) > NESSY error> File "/usr/share/nessy/func/calc.py", line 62, in __init__ > NESSY error> > NESSY error> Run_spinlock(self.main, globalfit=True, onresonance=False) > NESSY error> File "/usr/share/nessy/curvefit/calc_R1rho_models.py", line > 121, in __init__ > NESSY error> > NESSY error> self.minimise(num_exp=num_exp, model=1, globalfit=globalfit, > onresonance=onresonance) > NESSY error> File "/usr/share/nessy/curvefit/calc_R1rho_models.py", line > 1013, in minimise > NESSY error> > NESSY error> fit = leastsq(fit_func[str(model)], p, args=(y, error, field, > offset, globalfit, self.main.report_panel, self.main.spec_freq), full_output > = 1, col_deriv = 1, ftol = self.main.tolerance, xtol = > self.main.tolerance,maxfev=2000000) > NESSY error> File > "/usr/lib/python2.7/dist-packages/scipy/optimize/minpack.py", line 275, in > leastsq > NESSY error> > NESSY error> raise TypeError('Improper input: N=%s must not exceed M=%s' % > (n,m)) > NESSY error> TypeError > NESSY error> : > NESSY error> Improper input: N=2 must not exceed M=1 > NESSY error> > > Any help/suggestions will be highly appreciated. > > Best wishes, > Susmita > > > -- > Susmita Borthakur, D.Phil. > Postdoctoral Scholar > Department of Physiology & Biophysics > School of Medicine > Case Western Reserve University > 10900 Euclid Avenue > Cleveland OH 44106-4970 > tel: +1-216-368-8654 > email: [email protected] > > > _______________________________________________ > Nessy-users mailing list > [email protected] > https://mail.gna.org/listinfo/nessy-users > _______________________________________________ Nessy-users mailing list [email protected] https://mail.gna.org/listinfo/nessy-users
