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