Author: semor Date: Thu Apr 3 05:19:32 2008 New Revision: 5252 URL: http://svn.gna.org/viewcvs/relax?rev=5252&view=rev Log: Continued the modifications to the new design for the set_selected_sim(), sim_pack_data() and write_columnar_results() functions from specific_fns.jw_mapping. Those changes are based on the work already done for the consistency_tests code in the consistency_tests branch. Modified: 1.3/specific_fns/jw_mapping.py Modified: 1.3/specific_fns/jw_mapping.py URL: http://svn.gna.org/viewcvs/relax/1.3/specific_fns/jw_mapping.py?rev=5252&r1=5251&r2=5252&view=diff ============================================================================== --- 1.3/specific_fns/jw_mapping.py (original) +++ 1.3/specific_fns/jw_mapping.py Thu Apr 3 05:19:32 2008 @@ -443,7 +443,7 @@ return cdp.res[instance].jwh_sim - def sim_return_selected(self, run, instance): + def sim_return_selected(self, instance): """Function for returning the array of selected simulation flags.""" # Alias the current data pipe. @@ -453,17 +453,17 @@ return cdp.res[instance].select_sim - def set_selected_sim(self, run, instance, select_sim): + def set_selected_sim(self, instance, select_sim): """Function for returning the array of selected simulation flags.""" - # Arguments. - self.run = run + # Alias the current data pipe. + cdp = relax_data_store[relax_data_store.current_pipe] # Multiple instances. - relax_data_store.res[self.run][instance].select_sim = select_sim - - - def sim_pack_data(self, run, i, sim_data): + cdp.res[instance].select_sim = select_sim + + + def sim_pack_data(self, spin, sim_data): """Function for packing Monte Carlo simulation data.""" # Test if the simulation data already exists. @@ -523,19 +523,19 @@ file.write("\n") - def write_columnar_results(self, file, run): + def write_columnar_results(self, file): """Function for printing the results into a file.""" - # Arguments. - self.run = run + # Alias the current data pipe. + cdp = relax_data_store[relax_data_store.current_pipe] # Test if the run exists. if not self.run in relax_data_store.run_names: raise RelaxNoPipeError, self.run # Test if sequence data is loaded. - if not relax_data_store.res.has_key(self.run): - raise RelaxNoSequenceError, self.run + if not exists_mol_res_spin_data(): + raise RelaxNoSequenceError # Header. @@ -545,9 +545,9 @@ ri = [] ri_error = [] if hasattr(relax_data_store, 'num_ri'): - for i in xrange(relax_data_store.num_ri[self.run]): - ri.append('Ri_(' + relax_data_store.ri_labels[self.run][i] + "_" + relax_data_store.frq_labels[self.run][relax_data_store.remap_table[self.run][i]] + ")") - ri_error.append('Ri_error_(' + relax_data_store.ri_labels[self.run][i] + "_" + relax_data_store.frq_labels[self.run][relax_data_store.remap_table[self.run][i]] + ")") + for i in xrange(cdp.num_ri): + ri.append('Ri_(' + cdp.ri_labels[i] + "_" + cdp.frq_labels[cdp.remap_table[i]] + ")") + ri_error.append('Ri_error_(' + cdp.ri_labels[i] + "_" + cdp.frq_labels[cdp.remap_table[i]] + ")") # Write the header line. self.write_columnar_line(file=file, num='Num', name='Name', select='Selected', data_set='Data_set', nucleus='Nucleus', wH='Proton_frq_(MHz)', j0='J(0)', jwx='J(wX)', jwh='J(wH)', r='Bond_length_(A)', csa='CSA_(ppm)', ri_labels='Ri_labels', remap_table='Remap_table', frq_labels='Frq_labels', frq='Frequencies', ri=ri, ri_error=ri_error) @@ -560,14 +560,14 @@ nucleus = self.relax.generic.nuclei.find_nucleus() # The proton frequency in MHz. - wH = relax_data_store.jw_frq[self.run] / 1e6 + wH = cdp.jw_frq / 1e6 # Relaxation data setup. try: - ri_labels = replace(`relax_data_store.ri_labels[self.run]`, ' ', '') - remap_table = replace(`relax_data_store.remap_table[self.run]`, ' ', '') - frq_labels = replace(`relax_data_store.frq_labels[self.run]`, ' ', '') - frq = replace(`relax_data_store.frq[self.run]`, ' ', '') + ri_labels = replace(`cdp.ri_labels`, ' ', '') + remap_table = replace(`cdp.remap_table`, ' ', '') + frq_labels = replace(`cdp.frq_labels`, ' ', '') + frq = replace(`cdp.frq`, ' ', '') except AttributeError: ri_labels = `None` remap_table = `None` @@ -575,9 +575,9 @@ frq = `None` # Loop over the sequence. - for i in xrange(len(relax_data_store.res[self.run])): + for i in xrange(len(cdp.res)): # Reassign data structure. - data = relax_data_store.res[self.run][i] + data = cdp.res[i] # J(0). j0 = None @@ -607,18 +607,18 @@ # Relaxation data and errors. ri = [] ri_error = [] - if hasattr(relax_data_store, 'num_ri'): - for i in xrange(relax_data_store.num_ri[self.run]): + if hasattr(cdp, 'num_ri'): + for i in xrange(cdp.num_ri): try: # Find the residue specific data corresponding to i. index = None for j in xrange(data.num_ri): - if data.ri_labels[j] == relax_data_store.ri_labels[self.run][i] and data.frq_labels[data.remap_table[j]] == relax_data_store.frq_labels[self.run][relax_data_store.remap_table[self.run][i]]: + if data.ri_labels[j] == cdp.ri_labels[i] and data.frq_labels[data.remap_table[j]] == cdp.frq_labels[cdp.remap_table[i]]: index = j # Data exists for this data type. - ri.append(`data.relax_data[index]`) - ri_error.append(`data.relax_error[index]`) + ri.append(spin) + ri_error.append(spin) # No data exists for this data type. except: @@ -633,15 +633,15 @@ ######### # Skip this section and the next if no simulations have been setup. - if not hasattr(relax_data_store, 'sim_state'): + if not hasattr(cdp, 'sim_state'): return - elif relax_data_store.sim_state[self.run] == 0: + elif cdp.sim_state == 0: return # Loop over the sequence. - for i in xrange(len(relax_data_store.res[self.run])): + for i in xrange(len(cdp.res)): # Reassign data structure. - data = relax_data_store.res[self.run][i] + data = cdp.res[i] # J(0). j0 = None @@ -671,7 +671,7 @@ # Relaxation data and errors. ri = [] ri_error = [] - for i in xrange(relax_data_store.num_ri[self.run]): + for i in xrange(cdp.num_ri): ri.append(None) ri_error.append(None) @@ -683,11 +683,11 @@ #################### # Loop over the simulations. - for i in xrange(relax_data_store.sim_number[self.run]): + for i in xrange(cdp.sim_number): # Loop over the sequence. - for j in xrange(len(relax_data_store.res[self.run])): + for j in xrange(len(cdp.res)): # Reassign data structure. - data = relax_data_store.res[self.run][j] + data = cdp.res[j] # J(0). j0 = None @@ -717,18 +717,18 @@ # Relaxation data and errors. ri = [] ri_error = [] - if hasattr(self.relax.data, 'num_ri'): - for k in xrange(relax_data_store.num_ri[self.run]): + if hasattr(cdp, 'num_ri'): + for k in xrange(cdp.num.ri): try: # Find the residue specific data corresponding to k. index = None for l in xrange(data.num_ri): - if data.ri_labels[l] == relax_data_store.ri_labels[self.run][k] and data.frq_labels[data.remap_table[l]] == relax_data_store.frq_labels[self.run][relax_data_store.remap_table[self.run][k]]: + if data.ri_labels[l] == cdp.ri_labels[k] and data.frq_labels[data.remap_table[l]] == cdp.frq_labels[cdp.remap_table[k]]: index = l # Data exists for this data type. - ri.append(`data.relax_sim_data[i][index]`) - ri_error.append(`data.relax_error[index]`) + ri.append(spin) + ri_error.append(spin) # No data exists for this data type. except: