Hi, I didn't include the XH bond distribution scripts with relax. There were a couple of these to generate the figure. These 2 file have been attached to this message. 'dist.py' generates parts c and d whereas 'dist_core.py' generates parts a and b. For those who are interested, this figure is from my PhD thesis located at http://eprints.infodiv.unimelb.edu.au/archive/00002799/. Note that the file 'core' referred to in 'dist_core.py' is just a text file with one residue number per line. Also, depending on how you look at these scripts, be careful and maybe remove any line wrapping. I hope you find this useful. Regards, Edward On Mon, 2007-12-03 at 12:26 -0500, Douglas Kojetin wrote:
Hi Edward, Is a relax script available that creates a PyMOL (or MOLMOL) structure figure of the NH bond vector orientations, as shown in your dissertation (Figure 7.8; page 252)? Thanks, Doug
# Script for creating a PDB representation of the distribution of XH bond vectors. # Create the run. name = 'vectors' run.create(name, 'mf') # Load the PDB file. structure.read_pdb(name, '../1F35_H.pdb') # Select solely the XH vectors used in the analysis. select.read(name, file='../rates.txt', change_all=1, column=1) # Select solely the core residues which are already selected. select.read(name, file='core', boolean='AND') # Count the number of selected residues. sel_count = 0 for i in xrange(len(self.relax.data.res[name])): sel_count = sel_count + self.relax.data.res[name][i].select print "Number of residues selected: %d\n\n\n\n\n" % sel_count # Set the XH vectors. structure.vectors(name) # Create the PDB file. structure.create_vector_dist(name, force=1) # PyMOL. pymol.view(name) pymol.cartoon(name) pymol.vector_dist(name)
# Script for creating a PDB representation of the distribution of XH bond vectors. # Create the run. name = 'vectors' run.create(name, 'mf') # Load the PDB file. structure.read_pdb(name, '../1F35_H.pdb') # Select solely the XH vectors used in the analysis. select.read(name, file='../rates.txt', change_all=1, column=1) # Set the XH vectors. structure.vectors(name) # Create the PDB file. structure.create_vector_dist(name, force=1) # PyMOL. pymol.view(name) pymol.cartoon(name) pymol.vector_dist(name)