Author: bugman
Date: Thu Jan 30 14:36:43 2014
New Revision: 22073
URL: http://svn.gna.org/viewcvs/relax?rev=22073&view=rev
Log:
Added the double rotor frame order model to the frame_order.select_model user
function.
Modified:
branches/double_rotor/specific_analyses/frame_order/parameters.py
branches/double_rotor/specific_analyses/frame_order/user_functions.py
branches/double_rotor/user_functions/frame_order.py
Modified: branches/double_rotor/specific_analyses/frame_order/parameters.py
URL:
http://svn.gna.org/viewcvs/relax/branches/double_rotor/specific_analyses/frame_order/parameters.py?rev=22073&r1=22072&r2=22073&view=diff
==============================================================================
--- branches/double_rotor/specific_analyses/frame_order/parameters.py
(original)
+++ branches/double_rotor/specific_analyses/frame_order/parameters.py Thu Jan
30 14:36:43 2014
@@ -245,6 +245,12 @@
cdp.params.append('pivot_y')
cdp.params.append('pivot_z')
+ # Double rotor.
+ if cdp.model == 'double rotor':
+ cdp.params.append('pivot_x_2')
+ cdp.params.append('pivot_y_2')
+ cdp.params.append('pivot_z_2')
+
# The average domain position translation parameters.
if not translation_fixed():
cdp.params.append('ave_pos_x')
@@ -264,9 +270,14 @@
cdp.params.append('eigen_gamma')
# Frame order eigenframe - the isotropic cone axis.
- elif cdp.model in ['iso cone', 'free rotor', 'iso cone, torsionless',
'iso cone, free rotor', 'rotor']:
+ elif cdp.model in ['iso cone', 'free rotor', 'iso cone, torsionless',
'iso cone, free rotor', 'rotor', 'double rotor']:
cdp.params.append('axis_theta')
cdp.params.append('axis_phi')
+
+ # Frame order eigenframe - the second axis.
+ if cdp.model in ['double rotor']:
+ cdp.params.append('axis_theta_2')
+ cdp.params.append('axis_phi_2')
# Cone parameters - pseudo-elliptic cone parameters.
if cdp.model in ['pseudo-ellipse', 'pseudo-ellipse, torsionless',
'pseudo-ellipse, free rotor']:
@@ -280,10 +291,14 @@
cdp.params.append('cone_s1')
# Cone parameters - torsion angle.
- if cdp.model in ['rotor', 'line', 'iso cone', 'pseudo-ellipse']:
+ if cdp.model in ['double rotor', 'rotor', 'line', 'iso cone',
'pseudo-ellipse']:
cdp.params.append('cone_sigma_max')
+
+ # Cone parameters - 2nd torsion angle.
+ if cdp.model in ['double rotor']:
+ cdp.params.append('cone_sigma_max_2')
# Initialise the parameters in the current data pipe.
for param in cdp.params:
- if not param in ['pivot_x', 'pivot_y', 'pivot_z'] and not
hasattr(cdp, param):
+ if not param in ['pivot_x', 'pivot_y', 'pivot_z', 'pivot_x_2',
'pivot_y_2', 'pivot_z_2'] and not hasattr(cdp, param):
setattr(cdp, param, 0.0)
Modified:
branches/double_rotor/specific_analyses/frame_order/user_functions.py
URL:
http://svn.gna.org/viewcvs/relax/branches/double_rotor/specific_analyses/frame_order/user_functions.py?rev=22073&r1=22072&r2=22073&view=diff
==============================================================================
--- branches/double_rotor/specific_analyses/frame_order/user_functions.py
(original)
+++ branches/double_rotor/specific_analyses/frame_order/user_functions.py Thu
Jan 30 14:36:43 2014
@@ -463,7 +463,7 @@
def select_model(model=None):
"""Select the Frame Order model.
- @param model: The Frame Order model. This can be one of
'pseudo-ellipse', 'pseudo-ellipse, torsionless', 'pseudo-ellipse, free
rotor', 'iso cone', 'iso cone, torsionless', 'iso cone, free rotor', 'line',
'line, torsionless', 'line, free rotor', 'rotor', 'rigid', 'free rotor'.
+ @param model: The Frame Order model. This can be one of
'pseudo-ellipse', 'pseudo-ellipse, torsionless', 'pseudo-ellipse, free
rotor', 'iso cone', 'iso cone, torsionless', 'iso cone, free rotor', 'line',
'line, torsionless', 'line, free rotor', 'rotor', 'rigid', 'free rotor',
'double rotor'.
@type model: str
"""
@@ -471,7 +471,7 @@
pipes.test()
# Test if the model name exists.
- if not model in ['pseudo-ellipse', 'pseudo-ellipse, torsionless',
'pseudo-ellipse, free rotor', 'iso cone', 'iso cone, torsionless', 'iso cone,
free rotor', 'line', 'line, torsionless', 'line, free rotor', 'rotor',
'rigid', 'free rotor']:
+ if not model in ['pseudo-ellipse', 'pseudo-ellipse, torsionless',
'pseudo-ellipse, free rotor', 'iso cone', 'iso cone, torsionless', 'iso cone,
free rotor', 'line', 'line, torsionless', 'line, free rotor', 'rotor',
'rigid', 'free rotor', 'double rotor']:
raise RelaxError("The model name " + repr(model) + " is invalid.")
# Set the model
Modified: branches/double_rotor/user_functions/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/double_rotor/user_functions/frame_order.py?rev=22073&r1=22072&r2=22073&view=diff
==============================================================================
--- branches/double_rotor/user_functions/frame_order.py (original)
+++ branches/double_rotor/user_functions/frame_order.py Thu Jan 30 14:36:43
2014
@@ -290,7 +290,8 @@
"Isotropic cone",
"Free rotor pseudo-ellipse",
"Torsionless pseudo-ellipse",
- "Pseudo-ellipse"
+ "Pseudo-ellipse",
+ "Double rotor"
],
wiz_combo_data = [
"free rotor",
@@ -304,7 +305,8 @@
"iso cone",
"pseudo-ellipse, free rotor",
"pseudo-ellipse, torsionless",
- "pseudo-ellipse"
+ "pseudo-ellipse",
+ "double rotor"
],
wiz_read_only = True,
)
@@ -327,6 +329,7 @@
uf.desc[-1].add_item_list_element("'rotor'", "The only motion is a rotation
about the cone axis restricted by the torsion angle cone_sigma_max.")
uf.desc[-1].add_item_list_element("'rigid'", "No domain motions.")
uf.desc[-1].add_item_list_element("'free rotor'", "The only motion is free
rotation about the cone axis.")
+uf.desc[-1].add_item_list_element("'double rotor'", "Restricted motions
about two independent rotor axes.")
# Prompt examples.
uf.desc.append(Desc_container("Prompt examples"))
uf.desc[-1].add_paragraph("To select the isotropic cone model, type:")
r22073 - in /branches/double_rotor: specific_analyses/frame_order/ user_functions/