Author: bugman Date: Sun Oct 11 19:42:51 2009 New Revision: 9739 URL: http://svn.gna.org/viewcvs/relax?rev=9739&view=rev Log: Fixes for the bmrb_write() method for the new element storage. Modified: branches/bmrb/specific_fns/model_free/bmrb.py Modified: branches/bmrb/specific_fns/model_free/bmrb.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/model_free/bmrb.py?rev=9739&r1=9738&r2=9739&view=diff ============================================================================== --- branches/bmrb/specific_fns/model_free/bmrb.py (original) +++ branches/bmrb/specific_fns/model_free/bmrb.py Sun Oct 11 19:42:51 2009 @@ -136,7 +136,10 @@ csa_list.append(spin.csa * 1e6) # In ppm. r_list.append(spin.r) isotope_list.append(int(string.strip(spin.heteronuc_type, string.ascii_letters))) - element_list.append(spin.element) + if hasattr(spin, 'element'): + element_list.append(spin.element) + else: + element_list.append(None) # Model-free data. s2_list.append(spin.s2) @@ -183,7 +186,7 @@ ###################################################### # Generate the CSA saveframe. - star.chem_shift_anisotropy.add(res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list, atom_type=element_list, isotope=isotope_list, csa=csa_list) + star.chem_shift_anisotropy.add(res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list, atom_types=element_list, isotope=isotope_list, csa=csa_list) # Create Supergroup 6 : The kinetic data saveframes. @@ -197,7 +200,7 @@ ###################################################### # Generate the model-free data saveframe. - star.order_parameters.add(res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list, atom_type=element_list, s2=s2_list, s2f=s2f_list, s2s=s2s_list, te=te_list, tf=tf_list, ts=ts_list, rex=rex_list, s2_err=s2_err_list, s2f_err=s2f_err_list, s2s_err=s2s_err_list, te_err=te_err_list, tf_err=tf_err_list, ts_err=ts_err_list, rex_err=rex_err_list, rex_frq=rex_frq, chi2=chi2_list) + star.order_parameters.add(res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list, atom_types=element_list, s2=s2_list, s2f=s2f_list, s2s=s2s_list, te=te_list, tf=tf_list, ts=ts_list, rex=rex_list, s2_err=s2_err_list, s2f_err=s2f_err_list, s2s_err=s2s_err_list, te_err=te_err_list, tf_err=tf_err_list, ts_err=ts_err_list, rex_err=rex_err_list, rex_frq=rex_frq, chi2=chi2_list) # Write the contents to the STAR formatted file.