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comparison CADDSuite/galaxyconfigs/countResidues.sh @ 3:ff6df146c0d5

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Uploaded
author marcel
date Sun, 26 Jun 2011 13:53:57 -0400
parents bac3c274238f
children
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2:bbc4a2c1d276 3:ff6df146c0d5
1 #!/bin/bash
2
3 IFS=$'\n';
4 residue_list=""
5 hetsys_list=""
6 hoh_list=""
7
8 for line in $(cat $1); do
9 if [ "${line:0:4}" = "ATOM" ];then
10 residue_list+="${line:23:6}\n"
11 else
12 if [ "${line:0:6}" = "HETATM" ];then
13 s2=`echo $line | grep HOH`
14 if [ "$s2" != "" ];then
15 hoh_list+="${line:21:8}\n"
16 else
17 s3=`echo $line | grep WAT`
18 if [ "$s3" != "" ];then
19 hoh_list+="${line:21:8}\n"
20 else
21 hetsys_list+="${line:21:8}\n"
22 fi
23 fi
24 fi
25 fi
26 done
27
28 IFS=$' ';
29 let num_res=`echo -e "\n"$residue_list | uniq | wc -l`
30 let num_hoh=`echo -e "\n"$hoh_list | uniq | wc -l`
31 let num_hetsys=`echo -e "\n"$hetsys_list | uniq | wc -l`
32
33 # empty line at begin and end of lists -> substract 2
34 let num_res-=2
35 let num_hoh-=2
36 let num_hetsys-=2
37 if [ $num_res -lt 0 ]; then
38 let num_res=0
39 fi
40 if [ $num_hoh -lt 0 ]; then
41 let num_hoh=0
42 fi
43 if [ $num_hetsys -lt 0 ]; then
44 let num_hetsys=0
45 fi
46
47 echo -n "$num_res "
48 if [ $num_res -eq 1 ]; then
49 echo "residue"
50 else
51 echo "residues"
52 fi
53 echo -n "$num_hoh water "
54 if [ $num_hoh -eq 1 ]; then
55 echo "molecule"
56 else
57 echo "molecules"
58 fi
59 echo -n "$num_hetsys "
60 if [ $num_hetsys -eq 1 ]; then
61 echo "heterosystem"
62 else
63 echo "heterosystems"
64 fi