NAME

rods - Raster3D preprocessor for ball-and-stick models

SYNOPSIS

Rods reads a file describing atom colours and/or a PDB coordinate file and produces a file containing Raster3D descriptor records. The file produced by rods may be fed directly to render or it may be combined with descriptor files produced by other Raster3D utilities.

EXAMPLES

To describe a simple bonds-only model coloured by residue type:

cat mycolours.pdb protein.pdb | rods | render > mypicture.png

To render the same molecule as ball-and-stick:

cat mycolours.pdb protein.pdb | rods -b | render > mypicture.png

OPTIONS

-h

Suppress header records in output. By default rods will produce an output file which starts with header records containing a default set of scaling and processing options. The -h flag will suppress these header records so that the output file contains only object descriptors. This option is useful for producing files which describe only part of a scene, and which are to be later combined with descriptor files produced by other programs.

-b

By default rods will describe bonds only; the -b flag will cause it to include spheres at the atom positions also, yielding a ball-and-stick representation.

-radius R

By default rods will draw bonds as cylinders with a 0.2A radius. The radius option allows you to change this cylindrical radius.

-Bcolor Bmin Bmax

Assign colors based on B values rather than from atom or residue types. Atoms with B <= Bmin will be colored dark blue; atoms with B >= Bmax will be colored light red; atoms with Bmin < B < Bmax will be assigned colors shading smoothly through the spectrum from blue to red.

DESCRIPTION

The input to rods consists of a single text file containing colour information and atomic coordinates in PDB data bank format. Coordinates are output as Raster3D descriptor records with colours and sphere radii assigned according to the COLO records described below. Ball-and-stick figures have atoms drawn at 0.2 * VanderWaals radius, connected by rods with a default 0.2A cylindrical radius. Bonds are drawn for atoms which lie closer to each other than 0.6 * (sum of VanderWaals radii). By default the output file contains a set of header records as required by the render program. The header is constructed to include a TMAT matrix corresponding to the transformation matrix contained in file setup.matrix (if it exists), or to the Eulerian angles contained in file setup.angles (if it exists).

Colours are assigned to atoms using a matching process, using COLOUR records prepended to the input PDB file. If no COLOUR records are present in the input file, atoms will receive default CPK colors (C=grey, O=red, N=blue, S=yellow, P=green, other=magenta). Raster3D uses a pseudo-PDB record type with the same basic layout as the above but with COLO in the first 4 columns:

Columns

1 - 4 COLO

7 - 30 Mask (described below)

31 - 38 Red component

39 - 46 Green component

47 - 54 Blue component

55 - 60 van der Waals radius in Angstroms

61 - 80 Comments

Note that the Red, Green, and Blue components are in the same positions as the X, Y, and Z components of an ATOM or HETA record, and the van der Waals radius goes in place of the Occupancy. The Red, Green, and Blue components must all be in the range 0 to 1.

The Mask field is used in the matching process as follows. First the program reads in and stores all the ATOM, HETA, and COLO records in input order. Then it goes through each stored ATOM/HETA record in turn, and searches for a COLO record that matches the ATOM/HETA record in all of columns 7 through 30. The first such COLO record to be found determines the colour and radius of the atom.

In order that one COLO record can provide colour and radius specifications for more than one atom (e.g., based on residue or atom type, or any other criterion for which labels can be given somewhere in columns 7 through 30), the "#" symbol is used as a wildcard. I.e. a # in a COLO record matches any character in the corresponding column in an ATOM or HETA record. All other characters must match literally to count as a match. Note that the very last COLO record in the input should have # symbols in all of columns 7 through 30 in order to provide a colour for any atom whose ATOM/HETA record fails to match any previous COLO record. This idea of matching masks for colour specifications is due to Colin Broughton.

ENVIRONMENT

The files setup.matrix and setup.angles, if they exist, affect the header records produced by rods.

SOURCE

web URL: http://www.bmsc.washington.edu/raster3d/raster3d.html

contact: Ethan A Merritt University of Washington, Seattle WA 98195 merritt@u.washington.edu

AUTHORS

Ethan A Merritt