From e463b3452e2158c62dc67f03bb50319ee542bd2b Mon Sep 17 00:00:00 2001
From: Zargham Ahmad <zargham.ahmad12@gmail.com>
Date: Mon, 23 Oct 2023 17:07:06 +0200
Subject: [PATCH] added msp_out.sh

---
 tools/qcxms/msp_out.sh | 11 +++++++++++
 1 file changed, 11 insertions(+)
 create mode 100644 tools/qcxms/msp_out.sh

diff --git a/tools/qcxms/msp_out.sh b/tools/qcxms/msp_out.sh
new file mode 100644
index 00000000..09fc9361
--- /dev/null
+++ 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
\ No newline at end of file