Difference between revisions of "Custom peak list"
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== Select residues == | == Select residues == | ||
| − | <source lang=" | + | <source lang="bash"> |
set IN=table_ser_files_model.txt ; | set IN=table_ser_files_model.txt ; | ||
set SELRESIS=sel_resi.txt ; | set SELRESIS=sel_resi.txt ; | ||
| Line 22: | Line 22: | ||
</source> | </source> | ||
After this step, you should remove those lines with residues you dont want to have in the new file. | After this step, you should remove those lines with residues you dont want to have in the new file. | ||
| − | <source lang=" | + | <source lang="bash"> |
set IN=table_ser_files_model.txt ; | set IN=table_ser_files_model.txt ; | ||
set SELRESIS=sel_resi.txt ; | set SELRESIS=sel_resi.txt ; | ||
Revision as of 09:00, 17 June 2013
Contents
Custom peak list
protein 3 R 3 N 3.642647e+06 6.056554e+06 3.753433e+06 ...
protein 5 E 5 N 1.609356e+06 2.927111e+06 1.726433e+06 ...
protein 6 V 6 N 1.697771e+06 3.015788e+06 1.771777e+06 ...
protein 7 N 7 N 1.535896e+06 3.005234e+06 1.683477e+06 ...
protein 8 I 8 N 1.332059e+06 2.611723e+06 1.519182e+06 ...
protein 9 V 9 N 1.532644e+06 2.834876e+06 1.597882e+06 ...
protein 11 N 11 N 1.219399e+06 2.479556e+06 1.289455e+06 ...
protein 15 D 15 N 2.808704e+06 4.812759e+06 2.935094e+06 ...
protein 16 Q 16 N 3.410860e+06 5.823456e+06 3.427248e+06 ...
protein 22 E 22 N 3.681818e+06 6.378086e+06 3.663392e+06 ...
...
Select residues
set IN=table_ser_files_model.txt ;
set SELRESIS=sel_resi.txt ;
awk '{print $2}' $IN > $SELRESIS ;
gedit $SELRESIS
After this step, you should remove those lines with residues you dont want to have in the new file.
set IN=table_ser_files_model.txt ;
set SELRESIS=sel_resi.txt ;
set RESIS=`cat $SELRESIS` ;
set DATE=`date '+%Y%m%d_%H%M'` ;
set TMP=${IN}_${DATE} ;
cp $IN $TMP ;
rm $IN ;
set T=$ ;
echo $RESIS ;
foreach RESI ($RESIS) ;
cat $TMP | awk "{if (${T}2 == $RESI ) { print ${T}0; } }" >> $IN
end ;
cat $IN ;
Make an execution script
Start relax GUI with logfile
relax_disp -g -l LOGFILE.txt
