Mercurial > repos > recetox > qcxms_production_run
comparison msp_out.sh @ 0:bf836aaeca19 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
| author | recetox |
|---|---|
| date | Thu, 22 Feb 2024 08:41:32 +0000 |
| parents | |
| children | b566b27247f7 |
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| -1:000000000000 | 0:bf836aaeca19 |
|---|---|
| 1 #!/bin/sh | |
| 2 | |
| 3 molname=`sed -n '2{p;q}' TMPQCXMS/TMP.1/start.xyz` | |
| 4 kword=$(grep 'NPOINTS' result.jdx) | |
| 5 num_peaks=$(echo "$kword" | sed 's/^[^=]*=//') | |
| 6 echo `pwd` | |
| 7 sed -n '/PEAK/,/END/{/PEAK/!{/END/!p}}' result.jdx > temp.dat | |
| 8 awk '{print $1, $2}' temp.dat > tempa.dat | |
| 9 sed "1s/^/NAME: $molname\nNum Peaks: $num_peaks\n/" tempa.dat >> simulated_spectra.msp | |
| 10 sed -i '$a\ ' simulated_spectra.msp | |
| 11 rm temp.dat tempa.dat |