diff CADDSuite-1.6/galaxyconfigs/countResidues.sh @ 10:eda78e0f5df6 draft default tip

Deleted selected files
author marcel
date Sun, 30 Nov 2014 03:46:08 -0500
parents 488032d372e1
children
line wrap: on
line diff
--- a/CADDSuite-1.6/galaxyconfigs/countResidues.sh	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,64 +0,0 @@
-#!/bin/bash
-
-IFS=$'\n';
-residue_list=""
-hetsys_list=""
-hoh_list=""
-
-for line in $(cat $1); do
-	if [ "${line:0:4}" = "ATOM"  ];then
-		residue_list+="${line:23:6}\n"
-	else
-		if [ "${line:0:6}" = "HETATM"  ];then
-			s2=`echo $line | grep HOH`
-			if [ "$s2" != "" ];then
-				hoh_list+="${line:21:8}\n"
-			else
-				s3=`echo $line | grep WAT`
-				if [ "$s3" != "" ];then
-					hoh_list+="${line:21:8}\n"
-				else
-					hetsys_list+="${line:21:8}\n"
-				fi
-			fi
-		fi
-	fi
-done
-
-IFS=$' ';
-let num_res=`echo -e "\n"$residue_list | uniq | wc -l`
-let num_hoh=`echo -e "\n"$hoh_list | uniq | wc -l`
-let num_hetsys=`echo -e "\n"$hetsys_list | uniq | wc -l`
-
-# empty line at begin and end of lists -> substract 2
-let num_res-=2
-let num_hoh-=2
-let num_hetsys-=2
-if [ $num_res -lt 0 ]; then
-	let num_res=0
-fi
-if [ $num_hoh -lt 0 ]; then
-	let num_hoh=0
-fi
-if [ $num_hetsys -lt 0 ]; then
-	let num_hetsys=0
-fi
-
-echo -n "$num_res "
-if [ $num_res -eq 1 ]; then
-	echo "residue"
-else
-	echo "residues"
-fi
-echo -n "$num_hoh water "
-if [ $num_hoh -eq 1 ]; then
-	echo "molecule"
-else
-	echo "molecules"
-fi
-echo -n "$num_hetsys "
-if [ $num_hetsys -eq 1 ]; then
-	echo "heterosystem"
-else
-	echo "heterosystems"
-fi