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: <7f080ed10801111043g7954a49fic72f433110d4cfbc@xxxxxxxxxxxxxx>) 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: 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] # 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] # 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] # 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) def data_init(self, data, sim=0):