added msp_out.sh

RECETOX · Oct 23, 2023 · e463b34 · e463b34
1 parent bc5f153
commit e463b34
Showing 1 changed file with 11 additions and 0 deletions.
diff --git a/tools/qcxms/msp_out.sh b/tools/qcxms/msp_out.sh
@@ -0,0 +1,11 @@
+#!/bin/sh
+
+molname=`sed -n '2{p;q}'  TMPQCXMS/TMP.1/start.xyz`
+kword=$(grep 'NPOINTS' result.jdx)
+num_peaks=$(echo "$kword" | sed 's/^[^=]*=//')
+echo `pwd`
+sed -n '/PEAK/,/END/{/PEAK/!{/END/!p}}' result.jdx > temp.dat
+awk '{print $1, $2}' temp.dat > tempa.dat
+sed "1s/^/NAME: $molname\nNum Peaks: $num_peaks\n/" tempa.dat >> simulated_spectra.msp
+sed -i '$a\ ' simulated_spectra.msp
+rm temp.dat tempa.dat