CA Distance Plot 2.0 -------------------- REQUIREMENTS: VMD Version 1.5 or newer DESCRIPTION: Given a selection, this script finds the CA atoms and constructs a matrix whose elements are the distances from the CA of residue(i) to that on residue(j). A new graphics molecule is created with the name "CA_distance(molid)", where molid is the index of the molecule used by the selection. The distance matrix is plotted by residue number in the order they appeared in the PDB (or PSF, ...) file, but only the selected residues are shown. The colors are determined by the color scale and may be changed accordingly. HOW IT WORKS: This example creates a distance matrix made of the distance between the CAs of two residues. The only input value is selection used to find the CAs. The distances are stored in the 2D array `dist', which is indexed by the atom indices of the CAs (remember, atom indices start at 0). The distance matrix is a new graphics molecule. It consists of two triangles for each element of the matrix (to make up a square). The color for each pair is one of the 32 elements in the color scale and is determined so the range of distance values fits linearly between 34 and 66 (excluding 66 itself). The name of the graphics is `CA_distance(n)' where `n' is the molecule id of the selection used to create the matrix. The first graphics command, ``materials off'' is to keep the lights from reflecting off the matrix (otherwise there is too much glare). At the end, the corners of the matrix are labeled in yellow with the resid values of the CAs. One extra procedure, ``vecdist'', is used. This computes the difference between two vectors of length 3. It is not as general as the normal method (vecnorm [vecsub $v1 $v2]) but is almost twice as fast, which speeds up the overall subroutine by almost 10%. The script is not very fast; after all, for a 234 residue protein, 27495 distance calculations are made and 54756*2 triangles generated. Nearly all of that is done in Tcl. In terms of times, about 1/3 is spent in the distance calculations, another 1/3 in the math to make the triangles, and another 1/3 in the three `graphics' calls. The residue 234 example protein took 70 seconds to do everything on an SGI Crimson. PROCEDURES: ca_dist selection -- makes a new graphics molecule which is the CA-CA distance plot of the given selection EXAMPLE OUTPUT: image of bacteriorhodopsin with the CA-CA on the bottom DOWNLOAD THE FILE: ca-dist.tcl AUTHOR: Andrew Dalke Justin Gullingsrud John Stone