SSX-PepT Se: Difference between revisions

840 bytes removed ,  29 November 2017
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--> explain what we see...  
--> explain what we see...  
--> show an INPUT_FILE
--> show an INPUT_FILE
== color the 4 clusters ==
color the first cluster:
<pre>
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} \
                              else{print $0}}' selection_1 iso.pdb  >sel_1.pdb
</pre>
--> do that for the remaining 3 clusters:
<pre>
for k in 2 3 4
  do
    grep xtal XSCALE.$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} \
                              else{print $0}}' selection_$k iso.pdb  >sel_$k.pdb
  done
</pre>


== look at the 4 clusters ==
== look at the 4 clusters ==
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