Mercurial > repos > marcel > caddsuite_mac10_6
comparison 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 |
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| 9:488032d372e1 | 10:eda78e0f5df6 |
|---|---|
| 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 |