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):
r9819 - /branches/bmrb/bmrblib/kinetics/relaxation.py