Author: bugman
Date: Wed Mar 10 17:33:53 2010
New Revision: 10963
URL: http://svn.gna.org/viewcvs/relax?rev=10963&view=rev
Log:
Shifted the model-free _back_calc() method into the analysis specific API as
back_calc_ri().
This is now being called by the relax_data.back_calc() user function.
Modified:
1.3/generic_fns/relax_data.py
1.3/specific_fns/api_base.py
1.3/specific_fns/model_free/main.py
Modified: 1.3/generic_fns/relax_data.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/relax_data.py?rev=10963&r1=10962&r2=10963&view=diff
==============================================================================
--- 1.3/generic_fns/relax_data.py (original)
+++ 1.3/generic_fns/relax_data.py Wed Mar 10 17:33:53 2010
@@ -180,20 +180,23 @@
# Global data flag.
global_flag = 0
- # Specific back-calculate function setup.
- back_calculate = specific_fns.setup.get_specific_fn('back_calc',
pipes.get_type())
+ # Specific Ri back-calculate function setup.
+ back_calculate = specific_fns.setup.get_specific_fn('back_calc_ri',
pipes.get_type())
# Loop over the spins.
- for spin in spin_loop():
+ for spin, spin_id in spin_loop(return_id=True):
# Skip deselected spins.
if not spin.select:
continue
+ # The global index.
+ spin_index = find_index(spin_id)
+
# Initialise all data structures.
update_data_structures_spin(spin, ri_label, frq_label, frq)
# Back-calculate the relaxation value.
- value = back_calculate(spin=spin, ri_label=ri_label,
frq_label=frq_label, frq=frq)
+ value = back_calculate(spin=spin_index, ri_label=ri_label,
frq_label=frq_label, frq=frq)
# Update all data structures.
update_data_structures_spin(spin, ri_label, frq_label, frq, value)
Modified: 1.3/specific_fns/api_base.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/api_base.py?rev=10963&r1=10962&r2=10963&view=diff
==============================================================================
--- 1.3/specific_fns/api_base.py (original)
+++ 1.3/specific_fns/api_base.py Wed Mar 10 17:33:53 2010
@@ -33,6 +33,25 @@
All the methods here are prototype methods. To identify that the method
is not available for certain analysis types, if called a RelaxImplementError
is raised if called.
"""
+
+ def back_calc_ri(self, spin_index=None, ri_label=None, frq_label=None,
frq=None):
+ """Back-calculation of relaxation data from the model-free parameter
values.
+
+ @keyword spin_index: The global spin index.
+ @type spin_index: int
+ @keyword ri_label: The relaxation data type, i.e. 'R1', 'R2',
or 'NOE'.
+ @type ri_label: str
+ @keyword frq_label: The field strength label.
+ @type frq_label: str
+ @keyword frq: The field strength.
+ @type frq: float
+ @return: The back calculated relaxation data value
corresponding to the index.
+ @rtype: float
+ """
+
+ # Not implemented.
+ raise RelaxImplementError
+
def base_data_loop(self):
"""Generator method for looping over the base data of the specific
analysis type.
Modified: 1.3/specific_fns/model_free/main.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free/main.py?rev=10963&r1=10962&r2=10963&view=diff
==============================================================================
--- 1.3/specific_fns/model_free/main.py (original)
+++ 1.3/specific_fns/model_free/main.py Wed Mar 10 17:33:53 2010
@@ -430,23 +430,23 @@
return scaling_matrix
- def _back_calc(self, index=None, ri_label=None, frq_label=None,
frq=None):
+ def back_calc_ri(self, spin_index=None, ri_label=None, frq_label=None,
frq=None):
"""Back-calculation of relaxation data from the model-free parameter
values.
- @keyword index: The relaxation data index.
- @type index: int
- @keyword ri_label: The relaxation data type, i.e. 'R1', 'R2', or
'NOE'.
- @type ri_label: str
- @keyword frq_label: The field strength label.
- @type frq_label: str
- @keyword frq: The field strength.
- @type frq: float
- @return: The back calculated relaxation data value
corresponding to the index.
- @rtype: float
+ @keyword spin_index: The global spin index.
+ @type spin_index: int
+ @keyword ri_label: The relaxation data type, i.e. 'R1', 'R2',
or 'NOE'.
+ @type ri_label: str
+ @keyword frq_label: The field strength label.
+ @type frq_label: str
+ @keyword frq: The field strength.
+ @type frq: float
+ @return: The back calculated relaxation data value
corresponding to the index.
+ @rtype: float
"""
# Get the relaxation value from the minimise function.
- value = self.minimise(min_algor='back_calc', min_options=(index,
ri_label, frq_label, frq))
+ value = self.minimise(min_algor='back_calc',
min_options=(spin_index, ri_label, frq_label, frq))
# Return the relaxation value.
return value
@@ -1164,7 +1164,7 @@
# Loop over the relaxation data.
for j in xrange(len(spin.relax_data)):
# Back calculate the value.
- value = self._back_calc(index=global_index,
ri_label=spin.ri_labels[j], frq_label=spin.frq_labels[spin.remap_table[j]],
frq=spin.frq[spin.remap_table[j]])
+ value = self.back_calc_ri(spin_index=global_index,
ri_label=spin.ri_labels[j], frq_label=spin.frq_labels[spin.remap_table[j]],
frq=spin.frq[spin.remap_table[j]])
# Append the value.
mc_data.append(value)
r10963 - in /1.3: generic_fns/relax_data.py specific_fns/api_base.py specific_fns/model_free/main.py