Author: bugman
Date: Wed Sep 24 10:53:03 2014
New Revision: 25998
URL: http://svn.gna.org/viewcvs/relax?rev=25998&view=rev
Log:
Clean up for the frame order target function aliasing.
The Scipy quadratic integration and the quasi-random Sobol' integration target
functions are now
aliased using the getattr() Python method to programmatically choose one or the
other. The rigid
model has been removed from the list as it is not a numeric model, and the
func_double_rotor()
target function has been renamed to func_double_rotor_qrint() to make it
consistent with the naming
of the other target functions.
Modified:
branches/frame_order_cleanup/target_functions/frame_order.py
Modified: branches/frame_order_cleanup/target_functions/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/frame_order.py?rev=25998&r1=25997&r2=25998&view=diff
==============================================================================
--- branches/frame_order_cleanup/target_functions/frame_order.py
(original)
+++ branches/frame_order_cleanup/target_functions/frame_order.py Wed Sep
24 10:53:03 2014
@@ -136,6 +136,7 @@
self.sobol_oversample = sobol_oversample
self.com = com
self.pivot_opt = pivot_opt
+ self.quad_int = quad_int
# Tensor setup.
self._init_tensors()
@@ -303,67 +304,45 @@
self.drdc_theta = zeros((self.total_num_params, self.num_align,
self.num_interatom), float64)
self.d2rdc_theta = zeros((self.total_num_params,
self.total_num_params, self.num_align, self.num_interatom), float64)
- # The quasi-random integration.
- if not quad_int and model not in ['rigid']:
- # The Sobol' sequence data and target function aliases
(quasi-random integration).
+ # The target function extension.
+ ext = '_qrint'
+ if self.quad_int:
+ ext = ''
+
+ # Non-numerical models.
+ if model in [MODEL_RIGID]:
+ if model == MODEL_RIGID:
+ self.func = self.func_rigid
+
+ # The Sobol' sequence data and target function aliases.
+ else:
if model == MODEL_PSEUDO_ELLIPSE:
self.create_sobol_data(dims=['theta', 'phi', 'sigma'])
- self.func = self.func_pseudo_ellipse_qrint
+ self.func = getattr(self, 'func_pseudo_ellipse'+ext)
elif model == MODEL_PSEUDO_ELLIPSE_TORSIONLESS:
self.create_sobol_data(dims=['theta', 'phi'])
- self.func = self.func_pseudo_ellipse_torsionless_qrint
+ self.func = getattr(self,
'func_pseudo_ellipse_torsionless'+ext)
elif model == MODEL_PSEUDO_ELLIPSE_FREE_ROTOR:
self.create_sobol_data(dims=['theta', 'phi', 'sigma'])
- self.func = self.func_pseudo_ellipse_free_rotor_qrint
+ self.func = getattr(self, 'func_pseudo_ellipse_free_rotor'+ext)
elif model == MODEL_ISO_CONE:
self.create_sobol_data(dims=['theta', 'phi', 'sigma'])
- self.func = self.func_iso_cone_qrint
+ self.func = getattr(self, 'func_iso_cone'+ext)
elif model == MODEL_ISO_CONE_TORSIONLESS:
self.create_sobol_data(dims=['theta', 'phi'])
- self.func = self.func_iso_cone_torsionless_qrint
+ self.func = getattr(self, 'func_iso_cone_torsionless'+ext)
elif model == MODEL_ISO_CONE_FREE_ROTOR:
self.create_sobol_data(dims=['theta', 'phi', 'sigma'])
- self.func = self.func_iso_cone_free_rotor_qrint
+ self.func = getattr(self, 'func_iso_cone_free_rotor'+ext)
elif model == MODEL_ROTOR:
self.create_sobol_data(dims=['sigma'])
- self.func = self.func_rotor_qrint
- elif model == MODEL_RIGID:
- self.func = self.func_rigid
+ self.func = getattr(self, 'func_rotor'+ext)
elif model == MODEL_FREE_ROTOR:
self.create_sobol_data(dims=['sigma'])
- self.func = self.func_free_rotor_qrint
+ self.func = getattr(self, 'func_free_rotor'+ext)
elif model == MODEL_DOUBLE_ROTOR:
self.create_sobol_data(dims=['sigma', 'sigma2'])
- self.func = self.func_double_rotor
-
- # The target function aliases (Scipy numerical integration).
- else:
- if model == 'pseudo-ellipse':
- self.func = self.func_pseudo_ellipse
- elif model == 'pseudo-ellipse, torsionless':
- self.func = self.func_pseudo_ellipse_torsionless
- elif model == 'pseudo-ellipse, free rotor':
- self.func = self.func_pseudo_ellipse_free_rotor
- elif model == 'iso cone':
- self.func = self.func_iso_cone
- elif model == 'iso cone, torsionless':
- self.func = self.func_iso_cone_torsionless
- elif model == 'iso cone, free rotor':
- self.func = self.func_iso_cone_free_rotor
- elif model == 'line':
- self.func = self.func_line
- elif model == 'line, torsionless':
- self.func = self.func_line_torsionless
- elif model == 'line, free rotor':
- self.func = self.func_line_free_rotor
- elif model == 'rotor':
- self.func = self.func_rotor
- elif model == 'rigid':
- self.func = self.func_rigid
- elif model == 'free rotor':
- self.func = self.func_free_rotor
- elif model == 'double rotor':
- self.func = self.func_double_rotor
+ self.func = getattr(self, 'func_double_rotor'+ext)
def _init_tensors(self):
@@ -402,7 +381,7 @@
self.R = zeros((3, 3), float64)
- def func_double_rotor(self, params):
+ def func_double_rotor_qrint(self, params):
"""Target function for the optimisation of the double rotor frame
order model.
This function optimises the model parameters using the RDC and PCS
base data. Quasi-random, Sobol' sequence based, numerical integration is used
for the PCS.
@@ -1912,6 +1891,10 @@
@keyword dims: The list of parameters.
@type dims: list of str
"""
+
+ # Quadratic integration active, so nothing to do here!
+ if self.quad_int:
+ return
# The number of dimensions.
m = len(dims)
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