r8116 - /1.3/sample_scripts/xh_vector_dist.py -- December 03, 2008 - 22:56

Author: bugman
Date: Wed Dec  3 22:56:23 2008
New Revision: 8116

URL: http://svn.gna.org/viewcvs/relax?rev=8116&view=rev
Log:
Added a sample script for the creation of the PDB representation of the XH 
bond vectors.


Added:
    1.3/sample_scripts/xh_vector_dist.py

Added: 1.3/sample_scripts/xh_vector_dist.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/xh_vector_dist.py?rev=8116&view=auto
==============================================================================
--- 1.3/sample_scripts/xh_vector_dist.py (added)
+++ 1.3/sample_scripts/xh_vector_dist.py Wed Dec  3 22:56:23 2008
@@ -1,0 +1,48 @@
+###############################################################################
+#                                                                            
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+# Copyright (C) 2008 Edward d'Auvergne                                       
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+#                                                                            
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+# This file is part of the program relax.                                    
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+#                                                                            
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+# relax is free software; you can redistribute it and/or modify              
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+# it under the terms of the GNU General Public License as published by       
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+# the Free Software Foundation; either version 2 of the License, or          
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+# (at your option) any later version.                                        
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+#                                                                            
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+# relax is distributed in the hope that it will be useful,                   
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+# but WITHOUT ANY WARRANTY; without even the implied warranty of             
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+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              
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+# GNU General Public License for more details.                               
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+#                                                                            
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+# You should have received a copy of the GNU General Public License          
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+# along with relax; if not, write to the Free Software                       
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+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA  
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+#                                                                            
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+###############################################################################
+
+# Script for creating a PDB representation of the distribution of XH bond 
vectors.
+##################################################################################
+
+
+# Create the data pipe.
+pipe.create('vectors', 'mf')
+
+# Load the PDB file.
+structure.read_pdb('test.pdb', parser='scientific')
+
+# Load the backbone amide nitrogen spins from the structure.
+structure.load_spins(spin_id='@N')
+
+# Select solely the NH vectors used in the analysis.
+select.read(file='../rates.txt', change_all=True, res_num_col=1)
+
+# Extract the XH vectors.
+structure.vectors()
+
+# Create the PDB file representing the vector distribution.
+structure.create_vector_dist(force=True)
+
+# Display the structure and distribution in PyMOL.
+pymol.view()
+pymol.cartoon()
+pymol.vector_dist()