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| Line 33: |
Line 33: |
| --> explain what we see... | | --> explain what we see... |
| --> show an INPUT_FILE | | --> show an INPUT_FILE |
|
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| == color the 4 clusters ==
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|
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| color the first cluster:
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| <pre>
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| grep xtal XSCALE.1.INP |sed s/'INPUT_FILE=..\/tutorial_data\/PepT_SE_145\/xtal_//' |sed 's/.HKL//' |awk '{print $1+1}' > selection_1
| |
| awk 'FNR==NR {a[$1]=0 ;next}{ if($2 in a){printf "%6s%5i%3s%6s%2s%4s%12.3f%8.3f%8.3f%11s\n",$1,$2,"S",$4,$5,$6,$7,$8,$9,$10} \
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| else{print $0}}' selection_1 iso.pdb >sel_1.pdb
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| </pre>
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| --> do that for the remaining 3 clusters:
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| <pre>
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| for k in 2 3 4
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| do
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| grep xtal XSCALE.$k.INP |sed s/'INPUT_FILE=..\/tutorial_data\/PepT_SE_145\/xtal_//' |sed 's/.HKL//' |awk '{print $1+1}' > selection_$k
| |
| awk 'FNR==NR {a[$1]=0 ;next}{ if($2 in a){printf "%6s%5i%3s%6s%2s%4s%12.3f%8.3f%8.3f%11s\n",$1,$2,"S",$4,$5,$6,$7,$8,$9,$10} \
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| else{print $0}}' selection_$k iso.pdb >sel_$k.pdb
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| done
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| </pre>
| |
|
| |
|
| == look at the 4 clusters == | | == look at the 4 clusters == |