r14960 - /1.3/test_suite/shared_data/frame_order/rotor2/ -- November 02, 2011 - 17:36

Author: bugman
Date: Wed Nov  2 17:36:51 2011
New Revision: 14960

URL: http://svn.gna.org/viewcvs/relax?rev=14960&view=rev
Log:
Added Monte Carlo simulations to the second rotor frame order model testing 
script.

This is to check that the PyMOL representations are correct, as this cannot 
be done in a system
test.


Added:
    1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb.gz   (with props)
Removed:
    1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb
Modified:
    1.3/test_suite/shared_data/frame_order/rotor2/animate.py
    1.3/test_suite/shared_data/frame_order/rotor2/frame_order.bz2
    1.3/test_suite/shared_data/frame_order/rotor2/frame_order.log.bz2
    1.3/test_suite/shared_data/frame_order/rotor2/frame_order.py

Modified: 1.3/test_suite/shared_data/frame_order/rotor2/animate.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/frame_order/rotor2/animate.py?rev=14960&r1=14959&r2=14960&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/frame_order/rotor2/animate.py (original)
+++ 1.3/test_suite/shared_data/frame_order/rotor2/animate.py Wed Nov  2 
17:36:51 2011
@@ -8,7 +8,7 @@
 pymol.view()
 
 # The cone representation.
-pymol.cone_pdb('cone.pdb')
+pymol.cone_pdb('cone.pdb.gz')
 
 # View all.
 pymol.command('zoom')

Removed: 1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb?rev=14959&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb (original)
+++ 1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb (removed)
@@ -1,22 +1,0 @@
-REMARK   4 THIS FILE COMPLIES WITH FORMAT V. 3.1, 1-AUG-2007
-REMARK  40 CREATED BY RELAX (HTTP://NMR-RELAX.COM)
-HET         PIV   1       1                                             
-HET         ZAX   2       3                                             
-HET         ZAX   3       3                                             
-HETNAM     PIV Pivot point                                            
-HETNAM     ZAX Unknown                                                
-FORMUL   1  PIV    C1                                                 
-FORMUL   2  ZAX    C2N1                                               
-HETATM    1    R PIV     1      37.254   0.500  16.747  1.00  0.00           
C  
-HETATM    2    R ZAX     2      37.254   0.500  16.747  1.00  0.00           
C  
-HETATM    3 z-ax ZAX     2      49.384  15.497  39.724  1.00  0.00           
C  
-HETATM    4 z-ax ZAX     2      50.597  16.996  42.022  1.00  0.00           
N  
-HETATM    5    R ZAX     3      37.254   0.500  16.747  1.00  0.00           
C  
-HETATM    6 z-ax ZAX     3      25.124 -14.497  -6.231  1.00  0.00           
C  
-HETATM    7 z-ax ZAX     3      23.911 -15.996  -8.529  1.00  0.00           
N  
-CONECT    2    3                                             
-CONECT    3    2                                             
-CONECT    5    6                                             
-CONECT    6    5                                             
-MASTER        0    0    3    0    0    0    0    0    7    0    4    0
-END

Added: 1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb.gz
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb.gz?rev=14960&view=auto
==============================================================================
Binary file - no diff available.

Propchange: 1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb.gz
------------------------------------------------------------------------------
    svn:mime-type = application/octet-stream

Modified: 1.3/test_suite/shared_data/frame_order/rotor2/frame_order.bz2
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/frame_order/rotor2/frame_order.bz2?rev=14960&r1=14959&r2=14960&view=diff
==============================================================================
Binary files - no diff available.

Modified: 1.3/test_suite/shared_data/frame_order/rotor2/frame_order.log.bz2
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/frame_order/rotor2/frame_order.log.bz2?rev=14960&r1=14959&r2=14960&view=diff
==============================================================================
Binary files - no diff available.

Modified: 1.3/test_suite/shared_data/frame_order/rotor2/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/frame_order/rotor2/frame_order.py?rev=14960&r1=14959&r2=14960&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/frame_order/rotor2/frame_order.py (original)
+++ 1.3/test_suite/shared_data/frame_order/rotor2/frame_order.py Wed Nov  2 
17:36:51 2011
@@ -70,6 +70,14 @@
         grid_search(inc=3)
         minimise('simplex', constraints=False)
 
+        # Test Monte Carlo simulations.
+        monte_carlo.setup(number=500)
+        monte_carlo.create_data()
+        monte_carlo.initial_values()
+        minimise('simplex', constraints=False)
+        eliminate()
+        monte_carlo.error_analysis()
+
 
     def original_structure(self):
         """Load the original structure into a dedicated data pipe."""