Hi, With all your recent changes, some of my comments below may be out of date so please ignore those. - Show quoted text -
On Jan 11, 2008 9:14 PM, <[EMAIL PROTECTED]> wrote: > Author: semor > Date: Fri Jan 11 21:14:30 2008 > New Revision: 4657 > > URL: http://svn.gna.org/viewcvs/relax?rev=4657&view=rev > Log: > Continued the shifting of the consistency tests code to the new relax design > started at r4583. > > This commit makes some changes pointed out by Edward d'Auvergne in a post at: > https://mail.gna.org/public/relax-devel/2008-01/msg00041.html (Message-id: > <[EMAIL PROTECTED]>) > > > Modified: > branches/consistency_tests_1.3/specific_fns/consistency_tests.py > > Modified: branches/consistency_tests_1.3/specific_fns/consistency_tests.py > URL: > http://svn.gna.org/viewcvs/relax/branches/consistency_tests_1.3/specific_fns/consistency_tests.py?rev=4657&r1=4656&r2=4657&view=diff > ============================================================================== > --- branches/consistency_tests_1.3/specific_fns/consistency_tests.py > (original) > +++ branches/consistency_tests_1.3/specific_fns/consistency_tests.py Fri Jan > 11 21:14:30 2008 > @@ -81,17 +81,14 @@ > > # Consistency testing. > for spin in spin_loop(spin_id): > - # Reassign data structure. > - data = cdp > - > # Skip unselected spins. > if not spin.select: > continue > > # Residue specific frequency index. > frq_index = None > - for j in xrange(data.num_frq): > - if data.frq[j] == cdp.ct_frq: > + for j in xrange(spina.num_frq): > + if spin.frq[j] == cdp.ct_frq: There is a typo there. > frq_index = j > if frq_index == None: > continue > @@ -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. - Show quoted text - > > # Skip the residue if not all of the three value exist. > if r1 == None or r2 == None or noe == None: > continue > > # Initialise the function to calculate. > - self.ct = Consistency(frq=cdp.ct_frq, gx=relax_data_store.gx, > gh=relax_data_store.gh, mu0=relax_data_store.mu0, > h_bar=relax_data_store.h_bar) > + self.ct = Consistency(frq=cdp.ct_frq, gx=spin.gx, gh=spin.gh) > > # Calculate the consistency tests values. > - j0, f_eta, f_r2 = self.ct.func(orientation=data.orientation, > tc=data.tc, r=data.r, csa=data.csa, r1=r1, r2=r2, noe=noe) > + j0, f_eta, f_r2 = self.ct.func(orientation=spin.orientation, > tc=spin.tc, r=spin.r, csa=spin.csa, r1=r1, r2=r2, noe=noe) > > # Consistency tests values. > if sim_index == None: > - data.j0 = j0 > - data.f_eta = f_eta > - data.f_r2 = f_r2 > + spin.j0 = j0 > + spin.f_eta = f_eta > + spin.f_r2 = f_r2 > > # Monte Carlo simulated consistency tests values. > else: > # Initialise the simulation data structures. > - self.data_init(data, sim=1) > - if data.j0_sim == None: > - data.j0_sim = [] > - data.f_eta_sim = [] > - data.f_r2_sim = [] > + self.spin_init(spin, sim=1) > + if spin.j0_sim == None: > + spin.j0_sim = [] > + spin.f_eta_sim = [] > + spin.f_r2_sim = [] > > # Consistency tests values. > - data.j0_sim.append(j0) > - data.f_eta_sim.append(f_eta) > - data.f_r2_sim.append(f_r2) > + spin.j0_sim.append(j0) > + spin.f_eta_sim.append(f_eta) > + spin.f_r2_sim.append(f_r2) All the other changes seem good. Cheers, Edward _______________________________________________ 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
