Author: bugman
Date: Thu Jul 2 02:33:45 2009
New Revision: 9170
URL: http://svn.gna.org/viewcvs/relax?rev=9170&view=rev
Log:
The cone axis is back, and better support for the Euler angles.
Modified:
branches/frame_order/specific_fns/frame_order.py
Modified: branches/frame_order/specific_fns/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order/specific_fns/frame_order.py?rev=9170&r1=9169&r2=9170&view=diff
==============================================================================
--- branches/frame_order/specific_fns/frame_order.py (original)
+++ branches/frame_order/specific_fns/frame_order.py Thu Jul 2 02:33:45 2009
@@ -155,15 +155,21 @@
cdp.params.append('alpha')
cdp.params.append('beta')
cdp.params.append('gamma')
+ cdp.params.append('theta_axis')
+ cdp.params.append('phi_axis')
cdp.params.append('theta_cone')
- # Initialise the Euler angle and cone angle values.
+ # Initialise the cone axis angles and cone angle values.
if not hasattr(cdp, 'alpha'):
cdp.alpha = 0.0
if not hasattr(cdp, 'beta'):
cdp.beta = 0.0
if not hasattr(cdp, 'gamma'):
cdp.gamma = 0.0
+ if not hasattr(cdp, 'theta_axis'):
+ cdp.theta_axis = 0.0
+ if not hasattr(cdp, 'phi_axis'):
+ cdp.phi_axis = 0.0
if not hasattr(cdp, 'theta_cone'):
cdp.theta_cone = 0.0
@@ -195,7 +201,7 @@
# Isotropic cone model.
if cdp.model == 'iso cone':
# Disassemble the parameter vector.
- alpha, beta, gamma, theta_cone = param_vector
+ alpha, beta, gamma, theta_axis, phi_axis, theta_cone =
param_vector
# Wrap the cone angle to be between 0 and pi.
if theta_cone < 0.0:
@@ -209,6 +215,8 @@
cdp.alpha_sim[sim_index] = alpha
cdp.beta_sim[sim_index] = beta
cdp.gamma_sim[sim_index] = gamma
+ cdp.theta_axis_sim[sim_index] = theta_axis
+ cdp.phi_axis_sim[sim_index] = phi_axis
cdp.theta_cone_sim[sim_index] = theta_cone
# Optimisation info.
@@ -225,6 +233,8 @@
cdp.alpha = alpha
cdp.beta = beta
cdp.gamma = gamma
+ cdp.theta_axis = theta_axis
+ cdp.phi_axis = phi_axis
cdp.theta_cone = theta_cone
# Optimisation info.
@@ -249,7 +259,7 @@
# Isotropic cone model.
if cdp.model == 'iso cone':
# The initial parameter vector (the cone axis angles and the
cone angle).
- param_vector = array([cdp.alpha, cdp.beta, cdp.gamma,
cdp.theta_cone], float64)
+ param_vector = array([cdp.alpha, cdp.beta, cdp.gamma,
cdp.theta_axis, cdp.phi_axis, cdp.theta_cone], float64)
# Get the data structures for optimisation using the tensors as
base data sets.
full_tensors, red_tensors, red_tensor_err =
self.__minimise_setup_tensors()
@@ -285,7 +295,7 @@
# Isotropic cone model.
if cdp.model == 'iso cone':
# The initial parameter vector (the cone axis angles and the
cone angle).
- param_vector = array([cdp.alpha, cdp.beta, cdp.gamma,
cdp.theta_cone], float64)
+ param_vector = array([cdp.alpha, cdp.beta, cdp.gamma,
cdp.theta_axis, cdp.phi_axis, cdp.theta_cone], float64)
# Get the data structures for optimisation using the tensors as
base data sets.
full_tensors, red_tensors, red_tensor_err =
self.__minimise_setup_tensors()
@@ -442,6 +452,9 @@
# Parameters.
if set == 'all' or set == 'params':
+ names.append('alpha')
+ names.append('beta')
+ names.append('gamma')
names.append('theta_axis')
names.append('phi_axis')
names.append('theta_cone')
@@ -457,12 +470,18 @@
# Parameter errors.
if error_names and (set == 'all' or set == 'params'):
+ names.append('alpha_err')
+ names.append('beta_err')
+ names.append('gamma_err')
names.append('theta_axis_err')
names.append('phi_axis_err')
names.append('theta_cone_err')
# Parameter simulation values.
if sim_names and (set == 'all' or set == 'params'):
+ names.append('alpha_sim')
+ names.append('beta_sim')
+ names.append('gamma_sim')
names.append('theta_axis_sim')
names.append('phi_axis_sim')
names.append('theta_cone_sim')
@@ -515,10 +534,18 @@
# Set the grid search options.
for i in xrange(n):
# Euler angles.
- if cdp.params[i] in ['alpha', 'gamma']:
+ if cdp.params[i] == 'alpha':
grid_ops.append([inc[i], 0.0, 2*pi])
if cdp.params[i] == 'beta':
grid_ops.append([inc[i], 0.0, pi])
+ if cdp.params[i] == 'gamma':
+ grid_ops.append([inc[i], 0.0, 2*pi])
+
+ # Cone axis angles and cone angle.
+ if cdp.params[i] == 'theta_axis':
+ grid_ops.append([inc[i], 0.0, pi])
+ if cdp.params[i] == 'phi_axis':
+ grid_ops.append([inc[i], 0.0, 2*pi])
# The cone angle.
if cdp.params[i] == 'theta_cone':
@@ -569,8 +596,8 @@
# Isotropic cone model.
if cdp.model == 'iso cone':
- # The initial parameter vector (the Euler angles and the cone
angle).
- param_vector = array([cdp.alpha, cdp.beta, cdp.gamma,
cdp.theta_cone], float64)
+ # The initial parameter vector (the cone axis angles and the
cone angle).
+ param_vector = array([cdp.alpha, cdp.beta, cdp.gamma,
cdp.theta_axis, cdp.phi_axis, cdp.theta_cone], float64)
# Get the data structures for optimisation using the tensors as
base data sets.
full_tensors, red_tensors, red_tensor_err =
self.__minimise_setup_tensors(sim_index)
r9170 - /branches/frame_order/specific_fns/frame_order.py