Fixmultocc
Copyright 2001 Stephen Graham
Synopsis
Small python program to reset the occurances of multiple conformers to
1/n where n is the number of conformers present in the
pdb file. Designed to be used after alternate.inp which
has the annoying habit of dividing all occupancies of multiple conformers
by the afforementioned n.
Usage
$ fixmultocc <pdb_file> <chain_prefix> <# of conformers>
where <pdb_file> is the pdb file you are interested in,
<chain_prefix> is the prefix used to denote multiple conformers
(by default AC in CNS) and <# of conformers> is the
number of multiple conformers present. Output is directed to stdout.
Example:
$ fixmultocc alternate.pdb AC 2 > alternate_goodocc.pdb
Known Bugs / Workarounds
Currently works only when the PDB file has a fixed number of multiple conformers
for each prefix. The easiest way to work around this is to have separate
alternate.inp files for each number of multiple conformers, and
give each set a different prefix. Example:
alternate_2.inp for residues with 2 conformers (prefix = AA)
alternate_3.inp for residues with 3 conformers (prefix = AB)
then just run fixmultocc twice
$fixmultocc alternate.pdb AA 2 > tmp
$fixmultocc tmp AB 3 > alternate_goodocc.pdb
Download
Latest version last modified 17/7/01 and available here.