r23326 - /branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py -- May 22, 2014 - 12:13

Author: bugman
Date: Thu May 22 12:13:26 2014
New Revision: 23326

URL: http://svn.gna.org/viewcvs/relax?rev=23326&view=rev
Log:
Parameter update for the 2nd rotor CaM frame order test model optimisation 
script.

The Euler angles for the rotation about the motional pivot have been replaced 
by the translation
vector and Euler angle CoM rotation parameters.

Modified:
    
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py

Modified: 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py?rev=23326&r1=23325&r2=23326&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
   (original)
+++ 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
   Thu May 22 12:13:26 2014
@@ -44,7 +44,8 @@
 
 
 # The real parameter values.
-AVE_POS_ALPHA, AVE_POS_BETA, AVE_POS_GAMMA = 
reverse_euler_zyz(4.3434999280669997, 0.43544332764249905, 3.8013235235956007)
+AVE_POS_X, AVE_POS_Y, AVE_POS_Z = [ -21.269217407269576,   
-3.122610661328414,   -2.400652421655998]
+AVE_POS_ALPHA, AVE_POS_BETA, AVE_POS_GAMMA = [   5.623469076122531,    
0.435439405668396,    5.081265529106499]
 AXIS_THETA = 0.69828059079619353433
 AXIS_PHI = 4.03227550621962294031
 CONE_SIGMA_MAX = 30.0 / 360.0 * 2.0 * pi
@@ -121,9 +122,12 @@
 paramag.centre(pos=[35.934, 12.194, -4.206])
 
 # The optimisation settings.
-frame_order.num_int_pts(num=50)
+frame_order.num_int_pts(num=1000)
 
 # Check the minimum.
+value.set(param='ave_pos_x', val=AVE_POS_X)
+value.set(param='ave_pos_y', val=AVE_POS_Y)
+value.set(param='ave_pos_z', val=AVE_POS_Z)
 value.set(param='ave_pos_alpha', val=AVE_POS_ALPHA)
 value.set(param='ave_pos_beta', val=AVE_POS_BETA)
 value.set(param='ave_pos_gamma', val=AVE_POS_GAMMA)
@@ -135,7 +139,7 @@
 frame_order.pdb_model(ave_pos_file=None, rep_file='true_frame_order.pdb', 
dist_file=None, force=True)
 
 # Optimise.
-grid_search(inc=5)
+#grid_search(inc=5)
 minimise('simplex', constraints=True)
 
 # Store the result.
@@ -167,10 +171,12 @@
 # Create the PDB representation.
 frame_order.pdb_model(force=True)
 
-# Save the state.
-state.save('frame_order', force=True)
-
 # PyMOL.
 pymol.view()
 pymol.command('show spheres')
-pymol.frame_order()
+pymol.frame_order(ave_pos_file=None, rep_file='true_frame_order.pdb', 
dist_file=None)
+pymol.frame_order(ave_pos_file='ave_pos_fixed_piv.pdb', 
rep_file='frame_order_fixed_piv.pdb', dist_file=None)
+pymol.frame_order(ave_pos_file='ave_pos.pdb', rep_file='frame_order.pdb', 
dist_file=None)
+
+# Save the state.
+state.save('frame_order', force=True)