Hi, In this case the object is called 'spin' and this is an instance of the SpinContainer class. This is a container which stores all the spin specific data. This includes the relaxation data stored in the python list called 'relax_data'. So to access the NH backbone relaxation data, for example 750 MHz NOE (say this is index 5) for the protein residue, this is located at "spin.relax_data[5]".
For the Monte Carlo simulations, back-calculated relaxation data (one data set per simulation) is stored in the 'list of lists' called 'relax_sim_data'. So using the previous example, and lets say we want simulation 382, then we can access this back-calculated NOE at "spin.relax_sim_data[382][5]". I hope this clarifies how and why I have named these data structures in this way. Regards, Edward On Jan 15, 2008 11:02 PM, Sebastien Morin <[EMAIL PROTECTED]> wrote: > > Hi Ed, > > I'm not sure about this one... > > You say that the following structure should have stayed as relax_sim_data. > > Does it mean : > > That all "spin" instances must be reverted to "data" ? > > or > > That only "relax_sim_spin" instances must reverted to "relax_sim_data" ? > > Cheers > > > Séb :) > > > > > > > > > @@ -102,57 +99,57 @@ > noe = None > > # Get the R1, R2, and NOE values corresponding to the set frequency. > - for j in xrange(data.num_ri): > + for j in xrange(spin.num_ri): > # R1. > - if data.remap_table[j] == frq_index and data.ri_labels[j] == 'R1': > + if spin.remap_table[j] == frq_index and spin.ri_labels[j] == 'R1': > if sim_index == None: > - r1 = data.relax_data[j] > + r1 = spin.relax_spin[j] > else: > - r1 = data.relax_sim_data[sim_index][j] > + r1 = spin.relax_sim_spin[sim_index][j] > > This structure should have stayed as relax_sim_data. > > > > > # R2. > - if data.remap_table[j] == frq_index and data.ri_labels[j] == 'R2': > + if spin.remap_table[j] == frq_index and spin.ri_labels[j] == 'R2': > if sim_index == None: > - r2 = data.relax_data[j] > + r2 = spin.relax_spin[j] > else: > - r2 = data.relax_sim_data[sim_index][j] > + r2 = spin.relax_sim_spin[sim_index][j] > > Again the variable should have not been changed. > > > > > # NOE. > - if data.remap_table[j] == frq_index and data.ri_labels[j] == 'NOE': > + if spin.remap_table[j] == frq_index and spin.ri_labels[j] == 'NOE': > if sim_index == None: > - noe = data.relax_data[j] > + noe = spin.relax_spin[j] > else: > - noe = data.relax_sim_data[sim_index][j] > + noe = spin.relax_sim_spin[sim_index][j] > > And again > _______________________________________________ relax (http://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
