Author: bugman
Date: Thu Oct 8 18:45:55 2009
New Revision: 9667
URL: http://svn.gna.org/viewcvs/relax?rev=9667&view=rev
Log:
Wrote add() methods for the Relaxation_v3_1 and Relaxation_v3_2 classes.
This defined a stable API abstracting the saveframe structure from the user
of bmrblib.
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=9667&r1=9666&r2=9667&view=diff
==============================================================================
--- branches/bmrb/bmrblib/kinetics/relaxation.py (original)
+++ branches/bmrb/bmrblib/kinetics/relaxation.py Thu Oct 8 18:45:55 2009
@@ -92,6 +92,35 @@
self.__heteronucl_T2_relaxation =
HeteronuclT2Saveframe_v3_1(self.__datanodes)
+ def add(self, data_type=None, frq=None, res_nums=None, res_names=None,
atom_names=None, isotope=None, data=None, errors=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 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
+ """
+
+ # Pack specific the data.
+ if data_type == 'R1':
+ self.__heteronucl_T1_relaxation.add(frq=frq, res_nums=res_nums,
res_names=res_names, atom_names=atom_names, isotope=isotope, data=data,
errors=errors)
+ elif data_type == 'R2':
+ star.__heteronucl_T2_relaxation.add(frq=frq, res_nums=res_nums,
res_names=res_names, atom_names=atom_names, isotope=isotope, data=data,
errors=errors)
+ elif data_type == 'NOE':
+ star.__heteronucl_NOEs.add(frq=frq, res_nums=res_nums,
res_names=res_names, atom_names=atom_names, isotope=isotope, data=data,
errors=errors)
+
class Relaxation_v3_2(Relaxation_v3_1):
"""Class for the relaxation data part of the BMRB API (v3.2)."""
@@ -108,3 +137,33 @@
# Initialise the kinetic saveframe supergroups.
self.__general_relaxation =
GeneralRelaxationSaveframe(self.__datanodes)
+
+
+ def add(self, data_type=None, frq=None, res_nums=None, res_names=None,
atom_names=None, isotope=None, data=None, errors=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 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
+ """
+
+ # Pack specific the data.
+ if data_type in ['R1', 'R2']:
+ self.__general_relaxation.add(data_type=data_type, frq=frq,
res_nums=res_nums, res_names=res_names, atom_names=atom_names,
isotope=isotope, data=data, errors=errors)
+ elif data_type == 'NOE':
+ star.__heteronucl_NOEs.add(frq=frq, res_nums=res_nums,
res_names=res_names, atom_names=atom_names, isotope=isotope, data=data,
errors=errors)
+
+
r9667 - /branches/bmrb/bmrblib/kinetics/relaxation.py