Author: bugman
Date: Thu May 30 14:37:16 2013
New Revision: 19792
URL: http://svn.gna.org/viewcvs/relax?rev=19792&view=rev
Log:
Shifted the core of the model_loop() dispersion method into its own function.
The new function specific_analyses.relax_disp.disp_data.loop_cluster() can
now be used by other
parts of relax. The model_loop() method now yields the data that
loop_cluster() yields.
Modified:
branches/relax_disp/specific_analyses/relax_disp/__init__.py
branches/relax_disp/specific_analyses/relax_disp/disp_data.py
Modified: branches/relax_disp/specific_analyses/relax_disp/__init__.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/__init__.py?rev=19792&r1=19791&r2=19792&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/__init__.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/__init__.py Thu May 30
14:37:16 2013
@@ -56,7 +56,7 @@
from pipe_control.result_files import add_result_file
from specific_analyses.api_base import API_base
from specific_analyses.api_common import API_common
-from specific_analyses.relax_disp.disp_data import average_intensity,
find_intensity_keys, loop_frq, loop_frq_point, loop_frq_point_key,
loop_frq_point_time, loop_point, loop_time, relax_time, return_cpmg_frqs,
return_index_from_disp_point, return_index_from_frq,
return_key_from_disp_point_index, return_param_key_from_data,
return_r2eff_arrays, return_spin_lock_nu1
+from specific_analyses.relax_disp.disp_data import average_intensity,
find_intensity_keys, loop_cluster, loop_frq, loop_frq_point,
loop_frq_point_key, loop_frq_point_time, loop_point, loop_time, relax_time,
return_cpmg_frqs, return_index_from_disp_point, return_index_from_frq,
return_key_from_disp_point_index, return_param_key_from_data,
return_r2eff_arrays, return_spin_lock_nu1
from specific_analyses.relax_disp.parameters import assemble_param_vector,
assemble_scaling_matrix, disassemble_param_vector, linear_constraints,
param_index_to_param_info, param_num
from specific_analyses.relax_disp.variables import CPMG_EXP, FIXED_TIME_EXP,
MODEL_R2EFF, MODEL_LM63, MODEL_CR72, R1RHO_EXP, VAR_TIME_EXP
from target_functions.relax_disp import Dispersion
@@ -1237,41 +1237,9 @@
@rtype: tuple of list of SpinContainer instances and list of
spin IDs
"""
- # No clustering, so loop over the sequence.
- if not hasattr(cdp, 'clustering'):
- for spin, spin_id in spin_loop(return_id=True):
- # Skip deselected spins.
- if not spin.select:
- continue
-
- # Return the spin container as a stop-gap measure.
- yield [spin], [spin_id]
-
- # Loop over the clustering.
- else:
- # The clusters.
- for key in cdp.clustering.keys():
- # Skip the free spins.
- if key == 'free spins':
- continue
-
- # Create the spin container and ID lists.
- spin_list = []
- spin_id_list = []
- for spin_id in cdp.clustering[key]:
- spin_list.append(return_spin(spin_id))
- spin_id_list.append(spin_id)
-
- # Yield the cluster.
- yield spin_list, spin_id_list
-
- # The free spins.
- for spin_id in cdp.clustering['free spins']:
- # Get the spin container.
- spin = return_spin(spin_id)
-
- # Yield each spin individually.
- yield [spin], [spin_id]
+ # The cluster loop.
+ for info in loop_cluster():
+ yield info
def overfit_deselect(self, data_check=True, verbose=True):
Modified: branches/relax_disp/specific_analyses/relax_disp/disp_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/disp_data.py?rev=19792&r1=19791&r2=19792&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/disp_data.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/disp_data.py Thu May 30
14:37:16 2013
@@ -38,6 +38,7 @@
# relax module imports.
from lib.errors import RelaxError, RelaxNoSpectraError
from lib.list import count_unique_elements, unique_elements
+from pipe_control.mol_res_spin import return_spin, spin_loop
from specific_analyses.relax_disp.variables import CPMG_EXP, FIXED_TIME_EXP,
R1RHO_EXP
@@ -171,6 +172,50 @@
return ids
+def loop_cluster():
+ """Loop over the spin groupings for one model applied to multiple spins.
+
+ @return: The list of spins per block will be yielded, as well as the
list of spin IDs.
+ @rtype: tuple of list of SpinContainer instances and list of spin IDs
+ """
+
+ # No clustering, so loop over the sequence.
+ if not hasattr(cdp, 'clustering'):
+ for spin, spin_id in spin_loop(return_id=True):
+ # Skip deselected spins.
+ if not spin.select:
+ continue
+
+ # Return the spin container as a stop-gap measure.
+ yield [spin], [spin_id]
+
+ # Loop over the clustering.
+ else:
+ # The clusters.
+ for key in cdp.clustering.keys():
+ # Skip the free spins.
+ if key == 'free spins':
+ continue
+
+ # Create the spin container and ID lists.
+ spin_list = []
+ spin_id_list = []
+ for spin_id in cdp.clustering[key]:
+ spin_list.append(return_spin(spin_id))
+ spin_id_list.append(spin_id)
+
+ # Yield the cluster.
+ yield spin_list, spin_id_list
+
+ # The free spins.
+ for spin_id in cdp.clustering['free spins']:
+ # Get the spin container.
+ spin = return_spin(spin_id)
+
+ # Yield each spin individually.
+ yield [spin], [spin_id]
+
+
def loop_frq():
"""Generator method for looping over all spectrometer frequencies.
r19792 - in /branches/relax_disp/specific_analyses/relax_disp: __init__.py disp_data.py