Author: bugman
Date: Sun Sep 14 15:44:09 2014
New Revision: 25839
URL: http://svn.gna.org/viewcvs/relax?rev=25839&view=rev
Log:
Fix for the frame_order.count_sobol_points user function for the free-rotor
models.
The torsion angle is now correctly handled as the 3 free-rotor models do not
have cdp.cone_sigma_max
set.
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=25839&r1=25838&r2=25839&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
Sun Sep 14 15:44:09 2014
@@ -48,7 +48,7 @@
from specific_analyses.frame_order.checks import check_domain, check_model,
check_parameters
from specific_analyses.frame_order.data import base_data_types, domain_moving,
pivot_fixed, tensor_loop
from specific_analyses.frame_order.parameters import assemble_param_vector,
linear_constraints
-from specific_analyses.frame_order.variables import MODEL_DOUBLE_ROTOR,
MODEL_FREE_ROTOR, MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR,
MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE,
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS, MODEL_RIGID,
MODEL_ROTOR
+from specific_analyses.frame_order.variables import MODEL_DOUBLE_ROTOR,
MODEL_FREE_ROTOR, MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR,
MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST_FREE_ROTORS, MODEL_LIST_PSEUDO_ELLIPSE,
MODEL_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE_FREE_ROTOR,
MODEL_PSEUDO_ELLIPSE_TORSIONLESS, MODEL_RIGID, MODEL_ROTOR
from target_functions.frame_order import Frame_order
@@ -115,6 +115,12 @@
# Calculate theta_max.
theta_max = tmax_pseudo_ellipse_array(phi, cdp.cone_theta_x,
cdp.cone_theta_y)
+ # The torsion angle.
+ if cdp.model in MODEL_LIST_FREE_ROTORS:
+ cone_sigma_max = pi
+ else:
+ cone_sigma_max = cdp.cone_sigma_max
+
# Loop over the Sobol' points to count them.
count = 0
for i in range(len(target_fn.sobol_angles)):
@@ -127,7 +133,7 @@
continue
# 1st torsion angle.
- if 'sigma' in dims and sigma[i] > cdp.cone_sigma_max:
+ if 'sigma' in dims and sigma[i] > cone_sigma_max:
continue
# 2nd torsion angle.
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