r23192 - in /trunk/test_suite/shared_data/frame_order/cam/rotor2: pivot_point.pdb pivot_point.py -- May 15, 2014 - 16:41

Author: bugman
Date: Thu May 15 16:41:13 2014
New Revision: 23192

URL: http://svn.gna.org/viewcvs/relax?rev=23192&view=rev
Log:
Added a relax script for creating a PDB representation of the original pivot 
point.

This is for the 2nd rotor model of CaM frame order in the test suite.  The 
resultant PDB file has
been added to the repository.

Added:
    trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.pdb
    trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.py

Added: trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.pdb
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.pdb?rev=23192&view=auto
==============================================================================
--- trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.pdb 
(added)
+++ trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.pdb Thu 
May 15 16:41:13 2014
@@ -0,0 +1,6 @@
+REMARK   4 THIS FILE COMPLIES WITH FORMAT V. 3.30, JUL-2011.                 
   
+REMARK  40 CREATED BY RELAX (HTTP://WWW.NMR-RELAX.COM).                      
   
+ATOM      1  N   PIV A   1      37.254   0.500  16.747  1.00  0.00           
N  
+TER       2      PIV A   1                                                   
   
+MASTER        0    0    0    0    0    0    0    0    1    1    0    0       
   
+END                                                                          
   

Added: trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.py?rev=23192&view=auto
==============================================================================
--- trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.py  
(added)
+++ trunk/test_suite/shared_data/frame_order/cam/rotor2/pivot_point.py  Thu 
May 15 16:41:13 2014
@@ -0,0 +1,25 @@
+# Create a PDB representation for the real pivot point used to generate the 
data.
+
+# relax module imports.
+from lib.io import open_write_file
+from lib.structure.internal.object import Internal
+
+
+# Create the structural object.
+structure = Internal()
+
+# Add a molecule.
+structure.add_molecule(name='piv')
+
+# Alias the single molecule from the single model.
+mol = structure.structural_data[0].mol[0]
+
+# Add the pivot.
+mol.atom_add(atom_name='N', res_name='PIV', res_num=1, pos=[ 37.254, 0.5, 
16.7465], element='N')
+
+# Save as a PDB file.
+file = open_write_file('pivot_point.pdb', force=True)
+structure.write_pdb(file)
+file.close()
+
+