diff CADDSuite-1.5/galaxyconfigs/countResidues.sh @ 15:ac342506cd4e draft

CADDSuite version 1.5

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.5/galaxyconfigs/countResidues.sh	Tue Jul 24 11:08:49 2012 -0400
@@ -0,0 +1,64 @@
+#!/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