Author: bugman
Date: Thu Apr 10 15:03:02 2014
New Revision: 22677
URL: http://svn.gna.org/viewcvs/relax?rev=22677&view=rev
Log:
Simplification of the
specific_analyses.frame_order.optimisation.unpack_opt_results() function.
Looping over the cdp.params parameter list is now used to minimise the amount
of replicated code.
Modified:
trunk/specific_analyses/frame_order/optimisation.py
Modified: trunk/specific_analyses/frame_order/optimisation.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/optimisation.py?rev=22677&r1=22676&r2=22677&view=diff
==============================================================================
--- trunk/specific_analyses/frame_order/optimisation.py (original)
+++ trunk/specific_analyses/frame_order/optimisation.py Thu Apr 10 15:03:02
2014
@@ -761,99 +761,39 @@
if scaling:
param_vector = dot(scaling_matrix, param_vector)
- # Pivot point.
- if not pivot_fixed():
- # Store the pivot.
- cdp.pivot_x = param_vector[0]
- cdp.pivot_y = param_vector[1]
- cdp.pivot_z = param_vector[2]
-
- # Then remove it from the params.
- param_vector = param_vector[3:]
-
- # Average domain position translation.
- ave_pos_x, ave_pos_y, ave_pos_z = None, None, None
- if not translation_fixed():
- ave_pos_x = param_vector[0]
- ave_pos_y = param_vector[1]
- ave_pos_z = param_vector[2]
-
- # Remove the parameters from the array.
- param_vector = param_vector[3:]
-
- # Unpack the parameters.
- ave_pos_alpha, ave_pos_beta, ave_pos_gamma = None, None, None
- eigen_alpha, eigen_beta, eigen_gamma = None, None, None
- axis_theta, axis_phi, axis_alpha = None, None, None
- cone_theta_x, cone_theta_y = None, None
- cone_theta = None
- cone_s1 = None
- cone_sigma_max = None
- if cdp.model == 'pseudo-ellipse':
- ave_pos_alpha, ave_pos_beta, ave_pos_gamma, eigen_alpha, eigen_beta,
eigen_gamma, cone_theta_x, cone_theta_y, cone_sigma_max = param_vector
- elif cdp.model in ['pseudo-ellipse, torsionless', 'pseudo-ellipse, free
rotor']:
- ave_pos_alpha, ave_pos_beta, ave_pos_gamma, eigen_alpha, eigen_beta,
eigen_gamma, cone_theta_x, cone_theta_y = param_vector
- elif cdp.model == 'iso cone':
- ave_pos_alpha, ave_pos_beta, ave_pos_gamma, axis_theta, axis_phi,
cone_theta, cone_sigma_max = param_vector
- elif cdp.model in ['iso cone, torsionless']:
- ave_pos_alpha, ave_pos_beta, ave_pos_gamma, axis_theta, axis_phi,
cone_theta = param_vector
- elif cdp.model in ['iso cone, free rotor']:
- ave_pos_beta, ave_pos_gamma, axis_theta, axis_phi, cone_s1 =
param_vector
- ave_pos_alpha = None
- elif cdp.model == 'line':
- ave_pos_alpha, ave_pos_beta, ave_pos_gamma, eigen_alpha, eigen_beta,
eigen_gamma, cone_theta_x, cone_sigma_max = param_vector
- elif cdp.model in ['line, torsionless', 'line, free rotor']:
- ave_pos_alpha, ave_pos_beta, ave_pos_gamma, eigen_alpha, eigen_beta,
eigen_gamma, cone_theta_x, cone_sigma_max = param_vector
- elif cdp.model in ['rotor']:
- ave_pos_alpha, ave_pos_beta, ave_pos_gamma, axis_alpha,
cone_sigma_max = param_vector
- elif cdp.model in ['free rotor']:
- ave_pos_beta, ave_pos_gamma, axis_theta, axis_phi = param_vector
- ave_pos_alpha = None
- elif cdp.model == 'rigid':
- ave_pos_alpha, ave_pos_beta, ave_pos_gamma = param_vector
+ # The parameters to wrap.
+ wrap = [
+ 'ave_pos_alpha',
+ 'ave_pos_beta',
+ 'ave_pos_gamma',
+ 'eigen_alpha',
+ 'eigen_beta',
+ 'eigen_gamma',
+ 'axis_theta',
+ 'axis_phi'
+ ]
# Monte Carlo simulation data structures.
if sim_index != None:
- # Average position parameters.
- if ave_pos_x != None:
- cdp.ave_pos_x_sim[sim_index] = ave_pos_x
- if ave_pos_y != None:
- cdp.ave_pos_y_sim[sim_index] = ave_pos_y
- if ave_pos_z != None:
- cdp.ave_pos_z_sim[sim_index] = ave_pos_z
- if ave_pos_alpha != None:
- cdp.ave_pos_alpha_sim[sim_index] = wrap_angles(ave_pos_alpha,
cdp.ave_pos_alpha-pi, cdp.ave_pos_alpha+pi)
- if ave_pos_beta != None:
- cdp.ave_pos_beta_sim[sim_index] = wrap_angles(ave_pos_beta,
cdp.ave_pos_beta-pi, cdp.ave_pos_beta+pi)
- if ave_pos_gamma != None:
- cdp.ave_pos_gamma_sim[sim_index] = wrap_angles(ave_pos_gamma,
cdp.ave_pos_gamma-pi, cdp.ave_pos_gamma+pi)
-
- # Eigenframe parameters.
- if eigen_alpha != None:
- cdp.eigen_alpha_sim[sim_index] = wrap_angles(eigen_alpha,
cdp.eigen_alpha-pi, cdp.eigen_alpha+pi)
- if eigen_beta != None:
- cdp.eigen_beta_sim[sim_index] = wrap_angles(eigen_beta,
cdp.eigen_beta-pi, cdp.eigen_beta+pi)
- if eigen_gamma != None:
- cdp.eigen_gamma_sim[sim_index] = wrap_angles(eigen_gamma,
cdp.eigen_gamma-pi, cdp.eigen_gamma+pi)
- if axis_theta != None:
- cdp.axis_theta_sim[sim_index] = wrap_angles(axis_theta,
cdp.axis_theta-pi, cdp.axis_theta+pi)
- if axis_phi != None:
- cdp.axis_phi_sim[sim_index] = wrap_angles(axis_phi,
cdp.axis_phi-pi, cdp.axis_phi+pi)
- if axis_alpha != None:
- cdp.axis_alpha_sim[sim_index] = wrap_angles(axis_alpha,
cdp.axis_alpha-pi, cdp.axis_alpha+pi)
-
- # Cone parameters.
- if cone_theta != None:
- cdp.cone_theta_sim[sim_index] = cone_theta
- if cone_s1 != None:
- cdp.cone_s1_sim[sim_index] = cone_s1
- cdp.cone_theta_sim[sim_index] =
order_parameters.iso_cone_S_to_theta(cone_s1)
- if cone_theta_x != None:
- cdp.cone_theta_x_sim[sim_index] = cone_theta_x
- if cone_theta_y != None:
- cdp.cone_theta_y_sim[sim_index] = cone_theta_y
- if cone_sigma_max != None:
- cdp.cone_sigma_max_sim[sim_index] = abs(cone_sigma_max)
+ # Loop over the parameters.
+ for i in range(len(cdp.params)):
+ # Angle wrapping around the real value.
+ if cdp.params[i] in wrap or cdp.params[i] == 'axis_alpha':
+ val = getattr(cdp, cdp.params[i])
+ param_vector[i] = wrap_angles(param_vector[i], val-pi,
val+pi)
+
+ # FIXME: Implement linear constraints via the log-barrier
algorithm, then delete this.
+ # Handle negative values of the cone_sigma_max parameter.
+ if cdp.params[i] == 'cone_sigma_max':
+ param_vector[i] = abs(param_vector[i])
+
+ # Store the value.
+ obj = getattr(cdp, cdp.params[i]+'_sim')
+ obj[sim_index] = param_vector[i]
+
+ # Order parameter to angle conversion.
+ if cdp.params[i] == 'cone_s1':
+ cdp.cone_theta_sim[sim_index] =
order_parameters.iso_cone_S_to_theta(param_vector[i])
# Optimisation stats.
cdp.chi2_sim[sim_index] = func
@@ -865,46 +805,25 @@
# Normal data structures.
else:
- # Average position parameters.
- if ave_pos_x != None:
- cdp.ave_pos_x = ave_pos_x
- if ave_pos_y != None:
- cdp.ave_pos_y = ave_pos_y
- if ave_pos_z != None:
- cdp.ave_pos_z = ave_pos_z
- if ave_pos_alpha != None:
- cdp.ave_pos_alpha = wrap_angles(ave_pos_alpha, 0.0, 2.0*pi)
- if ave_pos_beta != None:
- cdp.ave_pos_beta = wrap_angles(ave_pos_beta, 0.0, 2.0*pi)
- if ave_pos_gamma != None:
- cdp.ave_pos_gamma = wrap_angles(ave_pos_gamma, 0.0, 2.0*pi)
-
- # Eigenframe parameters.
- if eigen_alpha != None:
- cdp.eigen_alpha = wrap_angles(eigen_alpha, 0.0, 2.0*pi)
- if eigen_beta != None:
- cdp.eigen_beta = wrap_angles(eigen_beta, 0.0, 2.0*pi)
- if eigen_gamma != None:
- cdp.eigen_gamma = wrap_angles(eigen_gamma, 0.0, 2.0*pi)
- if axis_theta != None:
- cdp.axis_theta = wrap_angles(axis_theta, 0.0, 2.0*pi)
- if axis_phi != None:
- cdp.axis_phi = wrap_angles(axis_phi, 0.0, 2.0*pi)
- if axis_alpha != None:
- cdp.axis_alpha = wrap_angles(axis_alpha, -pi, pi)
-
- # Cone parameters.
- if cone_theta != None:
- cdp.cone_theta = cone_theta
- if cone_s1 != None:
- cdp.cone_s1 = cone_s1
- cdp.cone_theta = order_parameters.iso_cone_S_to_theta(cone_s1)
- if cone_theta_x != None:
- cdp.cone_theta_x = cone_theta_x
- if cone_theta_y != None:
- cdp.cone_theta_y = cone_theta_y
- if cone_sigma_max != None:
- cdp.cone_sigma_max = abs(cone_sigma_max)
+ # Loop over the parameters.
+ for i in range(len(cdp.params)):
+ # Angle wrapping.
+ if cdp.params[i] in wrap:
+ param_vector[i] = wrap_angles(param_vector[i], 0.0, 2.0*pi)
+ if cdp.params[i] == 'axis_alpha':
+ param_vector[i] = wrap_angles(param_vector[i], -pi, pi)
+
+ # FIXME: Implement linear constraints via the log-barrier
algorithm, then delete this.
+ # Handle negative values of the cone_sigma_max parameter.
+ if cdp.params[i] == 'cone_sigma_max':
+ param_vector[i] = abs(param_vector[i])
+
+ # Store the value.
+ setattr(cdp, cdp.params[i], param_vector[i])
+
+ # Order parameter to angle conversion.
+ if cdp.params[i] == 'cone_s1':
+ cdp.cone_theta =
order_parameters.iso_cone_S_to_theta(param_vector[i])
# Optimisation stats.
cdp.chi2 = func
r22677 - /trunk/specific_analyses/frame_order/optimisation.py