Author: bugman Date: Tue Oct 27 23:12:53 2009 New Revision: 9819 URL: http://svn.gna.org/viewcvs/relax?rev=9819&view=rev Log: All the relaxation data info can now be set through the add() method. Modified: branches/bmrb/bmrblib/kinetics/relaxation.py Modified: branches/bmrb/bmrblib/kinetics/relaxation.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/bmrblib/kinetics/relaxation.py?rev=9819&r1=9818&r2=9819&view=diff ============================================================================== --- branches/bmrb/bmrblib/kinetics/relaxation.py (original) +++ branches/bmrb/bmrblib/kinetics/relaxation.py Tue Oct 27 23:12:53 2009 @@ -51,31 +51,43 @@ self.heteronucl_T2_relaxation = HeteronuclT2Saveframe(datanodes) - def add(self, data_type=None, frq=None, entity_ids=None, res_nums=None, res_names=None, atom_names=None, isotope=None, data=None, errors=None, temp_calibration=None, temp_control=None): + def add(self, data_type=None, sample_cond_list_id=None, sample_cond_list_label='$conditions_1', frq=None, details=None, assembly_atom_ids=None, entity_assembly_ids=None, entity_ids=None, res_nums=None, seq_id=None, res_names=None, atom_names=None, atom_types=None, isotope=None, data=None, errors=None, temp_calibration=None, temp_control=None): """Add relaxation data to the data nodes. - @keyword data_type: The relaxation data type (one of 'NOE', 'R1', or 'R2'). - @type data_type: str - @keyword frq: The spectrometer proton frequency, in Hz. - @type frq: float - @keyword entity_ids: The entity ID numbers. - @type entity_ids: int - @keyword res_nums: The residue number list. - @type res_nums: list of int - @keyword res_names: The residue name list. - @type res_names: list of str - @keyword atom_names: The atom name list. - @type atom_names: list of str - @keyword isotope: The isotope type list, ie 15 for '15N'. - @type isotope: list of int - @keyword data: The relaxation data. - @type data: list of float - @keyword errors: The errors associated with the relaxation data. - @type errors: list of float - @keyword temp_calibration: The temperature calibration method (unused). - @type temp_calibration: str - @keyword temp_control: The temperature control method (unused). - @type temp_control: str + @keyword data_type: The relaxation data type (one of 'NOE', 'R1', or 'R2'). + @type data_type: str + @keyword sample_cond_list_id: The sample conditions list ID number. + @type sample_cond_list_id: str + @keyword sample_cond_list_label: The sample conditions list label. + @type sample_cond_list_label: str + @keyword frq: The spectrometer proton frequency, in Hz. + @type frq: float + @keyword details: The details tag. + @type details: None or str + @keyword assembly_atom_ids: The assembly atom ID numbers. + @type assembly_atom_ids: list of int + @keyword entity_assembly_ids: The entity assembly ID numbers. + @type entity_assembly_ids: list of int + @keyword entity_ids: The entity ID numbers. + @type entity_ids: int + @keyword res_nums: The residue number list. + @type res_nums: list of int + @keyword res_names: The residue name list. + @type res_names: list of str + @keyword atom_names: The atom name list. + @type atom_names: list of str + @keyword atom_types: The atom types as IUPAC element abbreviations. + @type atom_types: list of str + @keyword isotope: The isotope type list, ie 15 for '15N'. + @type isotope: list of int + @keyword data: The relaxation data. + @type data: list of float + @keyword errors: The errors associated with the relaxation data. + @type errors: list of float + @keyword temp_calibration: The temperature calibration method (unused). + @type temp_calibration: str + @keyword temp_control: The temperature control method (unused). + @type temp_control: str """ # Pack specific the data. @@ -154,38 +166,50 @@ self.general_relaxation = GeneralRelaxationSaveframe(datanodes) - def add(self, data_type=None, frq=None, entity_ids=None, res_nums=None, res_names=None, atom_names=None, isotope=None, data=None, errors=None, temp_calibration=None, temp_control=None): + def add(self, data_type=None, sample_cond_list_id=None, sample_cond_list_label='$conditions_1', frq=None, details=None, assembly_atom_ids=None, entity_assembly_ids=None, entity_ids=None, res_nums=None, seq_id=None, res_names=None, atom_names=None, atom_types=None, isotope=None, data=None, errors=None, temp_calibration=None, temp_control=None): """Add relaxation data to the data nodes. - @keyword data_type: The relaxation data type (one of 'NOE', 'R1', or 'R2'). - @type data_type: str - @keyword frq: The spectrometer proton frequency, in Hz. - @type frq: float - @keyword entity_ids: The entity ID numbers. - @type entity_ids: int - @keyword res_nums: The residue number list. - @type res_nums: list of int - @keyword res_names: The residue name list. - @type res_names: list of str - @keyword atom_names: The atom name list. - @type atom_names: list of str - @keyword isotope: The isotope type list, ie 15 for '15N'. - @type isotope: list of int - @keyword data: The relaxation data. - @type data: list of float - @keyword errors: The errors associated with the relaxation data. - @type errors: list of float - @keyword temp_calibration: The temperature calibration method. - @type temp_calibration: str - @keyword temp_control: The temperature control method. - @type temp_control: str + @keyword data_type: The relaxation data type (one of 'NOE', 'R1', or 'R2'). + @type data_type: str + @keyword sample_cond_list_id: The sample conditions list ID number. + @type sample_cond_list_id: str + @keyword sample_cond_list_label: The sample conditions list label. + @type sample_cond_list_label: str + @keyword frq: The spectrometer proton frequency, in Hz. + @type frq: float + @keyword details: The details tag. + @type details: None or str + @keyword assembly_atom_ids: The assembly atom ID numbers. + @type assembly_atom_ids: list of int + @keyword entity_assembly_ids: The entity assembly ID numbers. + @type entity_assembly_ids: list of int + @keyword entity_ids: The entity ID numbers. + @type entity_ids: int + @keyword res_nums: The residue number list. + @type res_nums: list of int + @keyword res_names: The residue name list. + @type res_names: list of str + @keyword atom_names: The atom name list. + @type atom_names: list of str + @keyword atom_types: The atom types as IUPAC element abbreviations. + @type atom_types: list of str + @keyword isotope: The isotope type list, ie 15 for '15N'. + @type isotope: list of int + @keyword data: The relaxation data. + @type data: list of float + @keyword errors: The errors associated with the relaxation data. + @type errors: list of float + @keyword temp_calibration: The temperature calibration method. + @type temp_calibration: str + @keyword temp_control: The temperature control method. + @type temp_control: str """ # Pack specific the data. if data_type in ['R1', 'R2']: - self.general_relaxation.add(data_type=data_type, frq=frq, entity_ids=entity_ids, res_nums=res_nums, res_names=res_names, atom_names=atom_names, isotope=isotope, data=data, errors=errors, temp_calibration=temp_calibration, temp_control=temp_control) + self.general_relaxation.add(data_type=data_type, sample_cond_list_id=sample_cond_list_id, sample_cond_list_label=sample_cond_list_label, frq=frq, details=details, assembly_atom_ids=assembly_atom_ids, entity_assembly_ids=entity_assembly_ids, entity_ids=entity_ids, res_nums=res_nums, seq_id=seq_id, res_names=res_names, atom_names=atom_names, atom_types=atom_types, isotope=isotope, data=data, errors=errors, temp_calibration=temp_calibration, temp_control=temp_control) elif data_type == 'NOE': - self.heteronucl_NOEs.add(frq=frq, entity_ids=entity_ids, res_nums=res_nums, res_names=res_names, atom_names=atom_names, isotope=isotope, data=data, errors=errors, temp_calibration=temp_calibration, temp_control=temp_control) + self.heteronucl_NOEs.add(sample_cond_list_id=sample_cond_list_id, sample_cond_list_label=sample_cond_list_label, frq=frq, details=details, assembly_atom_ids=assembly_atom_ids, entity_assembly_ids=entity_assembly_ids, entity_ids=entity_ids, res_nums=res_nums, seq_id=seq_id, res_names=res_names, atom_names=atom_names, atom_types=atom_types, isotope=isotope, data=data, errors=errors, temp_calibration=temp_calibration, temp_control=temp_control) def loop(self):