Author: bugman
Date: Mon Nov 26 16:57:43 2007
New Revision: 4046
URL: http://svn.gna.org/viewcvs/relax?rev=4046&view=rev
Log:
Implemented the generic_fns.align_tensor.fold_angles() function.
Modified:
branches/N_state_model/generic_fns/align_tensor.py
Modified: branches/N_state_model/generic_fns/align_tensor.py
URL:
http://svn.gna.org/viewcvs/relax/branches/N_state_model/generic_fns/align_tensor.py?rev=4046&r1=4045&r2=4046&view=diff
==============================================================================
--- branches/N_state_model/generic_fns/align_tensor.py (original)
+++ branches/N_state_model/generic_fns/align_tensor.py Mon Nov 26 16:57:43
2007
@@ -198,14 +198,9 @@
def fold_angles(sim_index=None):
- """Wrap the Euler or spherical angles and remove the glide reflection
and translational symmetries.
+ """Wrap the Euler angles and remove the glide reflection and
translational symmetries.
Wrap the angles such that
-
- 0 <= theta <= pi,
- 0 <= phi <= 2pi,
-
- and
0 <= alpha <= 2pi,
0 <= beta <= pi,
@@ -214,11 +209,6 @@
For the simulated values, the angles are wrapped as
- theta - pi/2 <= theta_sim <= theta + pi/2
- phi - pi <= phi_sim <= phi + pi
-
- and
-
alpha - pi <= alpha_sim <= alpha + pi
beta - pi/2 <= beta_sim <= beta + pi/2
gamma - pi <= gamma_sim <= gamma + pi
@@ -236,119 +226,49 @@
# Wrap the angles.
##################
- # Spheroid.
- if cdp.diff_tensor.type == 'spheroid':
- # Get the current angles.
- theta = cdp.diff_tensor.theta
- phi = cdp.diff_tensor.phi
-
- # Simulated values.
- if sim_index != None:
- theta_sim = cdp.diff_tensor.theta_sim[sim_index]
- phi_sim = cdp.diff_tensor.phi_sim[sim_index]
-
- # Normal value.
- if sim_index == None:
- cdp.diff_tensor.theta = wrap_angles(theta, 0.0, pi)
- cdp.diff_tensor.phi = wrap_angles(phi, 0.0, 2.0*pi)
-
- # Simulated theta and phi values.
- else:
- cdp.diff_tensor.theta_sim[sim_index] = wrap_angles(theta_sim,
theta - pi/2.0, theta + pi/2.0)
- cdp.diff_tensor.phi_sim[sim_index] = wrap_angles(phi_sim, phi
- pi, phi + pi)
-
- # Ellipsoid.
- elif cdp.diff_tensor.type == 'ellipsoid':
- # Get the current angles.
- alpha = cdp.diff_tensor.alpha
- beta = cdp.diff_tensor.beta
- gamma = cdp.diff_tensor.gamma
-
- # Simulated values.
- if sim_index != None:
- alpha_sim = cdp.diff_tensor.alpha_sim[sim_index]
- beta_sim = cdp.diff_tensor.beta_sim[sim_index]
- gamma_sim = cdp.diff_tensor.gamma_sim[sim_index]
-
- # Normal value.
- if sim_index == None:
- cdp.diff_tensor.alpha = wrap_angles(alpha, 0.0, 2.0*pi)
- cdp.diff_tensor.beta = wrap_angles(beta, 0.0, 2.0*pi)
- cdp.diff_tensor.gamma = wrap_angles(gamma, 0.0, 2.0*pi)
-
- # Simulated alpha, beta, and gamma values.
- else:
- cdp.diff_tensor.alpha_sim[sim_index] = wrap_angles(alpha_sim,
alpha - pi, alpha + pi)
- cdp.diff_tensor.beta_sim[sim_index] = wrap_angles(beta_sim,
beta - pi, beta + pi)
- cdp.diff_tensor.gamma_sim[sim_index] = wrap_angles(gamma_sim,
gamma - pi, gamma + pi)
+ # Get the current angles.
+ alpha = cdp.align_tensor.alpha
+ beta = cdp.align_tensor.beta
+ gamma = cdp.align_tensor.gamma
+
+ # Simulated values.
+ if sim_index != None:
+ alpha_sim = cdp.align_tensor.alpha_sim[sim_index]
+ beta_sim = cdp.align_tensor.beta_sim[sim_index]
+ gamma_sim = cdp.align_tensor.gamma_sim[sim_index]
+
+ # Normal value.
+ if sim_index == None:
+ cdp.align_tensor.alpha = wrap_angles(alpha, 0.0, 2.0*pi)
+ cdp.align_tensor.beta = wrap_angles(beta, 0.0, 2.0*pi)
+ cdp.align_tensor.gamma = wrap_angles(gamma, 0.0, 2.0*pi)
+
+ # Simulation values.
+ else:
+ cdp.align_tensor.alpha_sim[sim_index] = wrap_angles(alpha_sim, alpha
- pi, alpha + pi)
+ cdp.align_tensor.beta_sim[sim_index] = wrap_angles(beta_sim, beta -
pi, beta + pi)
+ cdp.align_tensor.gamma_sim[sim_index] = wrap_angles(gamma_sim, gamma
- pi, gamma + pi)
# Remove the glide reflection and translational symmetries.
###########################################################
- # Spheroid.
- if cdp.diff_tensor.type == 'spheroid':
- # Normal value.
- if sim_index == None:
- # Fold phi inside 0 and pi.
- if cdp.diff_tensor.phi >= pi:
- cdp.diff_tensor.theta = pi - cdp.diff_tensor.theta
- cdp.diff_tensor.phi = cdp.diff_tensor.phi - pi
-
- # Simulated theta and phi values.
- else:
- # Fold phi_sim inside phi-pi/2 and phi+pi/2.
- if cdp.diff_tensor.phi_sim[sim_index] >= cdp.diff_tensor.phi +
pi/2.0:
- cdp.diff_tensor.theta_sim[sim_index] = pi -
cdp.diff_tensor.theta_sim[sim_index]
- cdp.diff_tensor.phi_sim[sim_index] =
cdp.diff_tensor.phi_sim[sim_index] - pi
- elif cdp.diff_tensor.phi_sim[sim_index] <= cdp.diff_tensor.phi -
pi/2.0:
- cdp.diff_tensor.theta_sim[sim_index] = pi -
cdp.diff_tensor.theta_sim[sim_index]
- cdp.diff_tensor.phi_sim[sim_index] =
cdp.diff_tensor.phi_sim[sim_index] + pi
-
- # Ellipsoid.
- elif cdp.diff_tensor.type == 'ellipsoid':
- # Normal value.
- if sim_index == None:
- # Fold alpha inside 0 and pi.
- if cdp.diff_tensor.alpha >= pi:
- cdp.diff_tensor.alpha = cdp.diff_tensor.alpha - pi
-
- # Fold beta inside 0 and pi.
- if cdp.diff_tensor.beta >= pi:
- cdp.diff_tensor.alpha = pi - cdp.diff_tensor.alpha
- cdp.diff_tensor.beta = cdp.diff_tensor.beta - pi
-
- # Fold gamma inside 0 and pi.
- if cdp.diff_tensor.gamma >= pi:
- cdp.diff_tensor.alpha = pi - cdp.diff_tensor.alpha
- cdp.diff_tensor.beta = pi - cdp.diff_tensor.beta
- cdp.diff_tensor.gamma = cdp.diff_tensor.gamma - pi
-
- # Simulated theta and phi values.
- else:
- # Fold alpha_sim inside alpha-pi/2 and alpha+pi/2.
- if cdp.diff_tensor.alpha_sim[sim_index] >= cdp.diff_tensor.alpha
+ pi/2.0:
- cdp.diff_tensor.alpha_sim[sim_index] =
cdp.diff_tensor.alpha_sim[sim_index] - pi
- elif cdp.diff_tensor.alpha_sim[sim_index] <=
cdp.diff_tensor.alpha - pi/2.0:
- cdp.diff_tensor.alpha_sim[sim_index] =
cdp.diff_tensor.alpha_sim[sim_index] + pi
-
- # Fold beta_sim inside beta-pi/2 and beta+pi/2.
- if cdp.diff_tensor.beta_sim[sim_index] >= cdp.diff_tensor.beta +
pi/2.0:
- cdp.diff_tensor.alpha_sim[sim_index] = pi -
cdp.diff_tensor.alpha_sim[sim_index]
- cdp.diff_tensor.beta_sim[sim_index] =
cdp.diff_tensor.beta_sim[sim_index] - pi
- elif cdp.diff_tensor.beta_sim[sim_index] <= cdp.diff_tensor.beta
- pi/2.0:
- cdp.diff_tensor.alpha_sim[sim_index] = pi -
cdp.diff_tensor.alpha_sim[sim_index]
- cdp.diff_tensor.beta_sim[sim_index] =
cdp.diff_tensor.beta_sim[sim_index] + pi
-
- # Fold gamma_sim inside gamma-pi/2 and gamma+pi/2.
- if cdp.diff_tensor.gamma_sim[sim_index] >= cdp.diff_tensor.gamma
+ pi/2.0:
- cdp.diff_tensor.alpha_sim[sim_index] = pi -
cdp.diff_tensor.alpha_sim[sim_index]
- cdp.diff_tensor.beta_sim[sim_index] = pi -
cdp.diff_tensor.beta_sim[sim_index]
- cdp.diff_tensor.gamma_sim[sim_index] =
cdp.diff_tensor.gamma_sim[sim_index] - pi
- elif cdp.diff_tensor.gamma_sim[sim_index] <=
cdp.diff_tensor.gamma - pi/2.0:
- cdp.diff_tensor.alpha_sim[sim_index] = pi -
cdp.diff_tensor.alpha_sim[sim_index]
- cdp.diff_tensor.beta_sim[sim_index] = pi -
cdp.diff_tensor.beta_sim[sim_index]
- cdp.diff_tensor.gamma_sim[sim_index] =
cdp.diff_tensor.gamma_sim[sim_index] + pi
+ # Normal value.
+ if sim_index == None:
+ # Fold beta inside 0 and pi.
+ if cdp.align_tensor.beta >= pi:
+ cdp.align_tensor.alpha = pi - cdp.align_tensor.alpha
+ cdp.align_tensor.beta = cdp.align_tensor.beta - pi
+
+ # Simulation values.
+ else:
+ # Fold beta_sim inside beta-pi/2 and beta+pi/2.
+ if cdp.align_tensor.beta_sim[sim_index] >= cdp.align_tensor.beta +
pi/2.0:
+ cdp.align_tensor.alpha_sim[sim_index] = pi -
cdp.align_tensor.alpha_sim[sim_index]
+ cdp.align_tensor.beta_sim[sim_index] =
cdp.align_tensor.beta_sim[sim_index] - pi
+ elif cdp.align_tensor.beta_sim[sim_index] <= cdp.align_tensor.beta -
pi/2.0:
+ cdp.align_tensor.alpha_sim[sim_index] = pi -
cdp.align_tensor.alpha_sim[sim_index]
+ cdp.align_tensor.beta_sim[sim_index] =
cdp.align_tensor.beta_sim[sim_index] + pi
def init(params=None, scale=1.0, angle_units='deg', param_types=0, errors=0):
r4046 - /branches/N_state_model/generic_fns/align_tensor.py