invertpdb

最经典的分子对结软件

#!/bin/sh

# extracts all atoms in <larger_pdbfile> that are not in <smaller_pdbfile>
# useful for making an exclude.pdb file (see autoMS) from get_near_res output
# DAG 1/95

if [ $# -ne 2 ]; then
	echo "Usage: `basename $0` <larger_pdbfile> <smaller_pdbfile>"
	exit 1
fi

refpdb=$1
smallpdb=$2
skipatoms=skip.pdb

egrep 'ATOM|HETATM' $smallpdb > $skipatoms

nawk '
BEGIN{
getline ignore_line < skipatoms
}
{
if ($1 == "ATOM" || $1 ~ /ATM/)
	{
	if ($0 ~ ignore_line)
		{
		getline ignore_line < skipatoms
		}
	else
		{
		print $0
		}
	}
else
	{
	print $0
	}
}
' skipatoms=$skipatoms $refpdb

/bin/rm $skipatoms