include get-charge.awk (mistakenly omitted)

ZuckermanLab · May 25, 2017 · d27fd1d · d27fd1d
1 parent 1c838dd
commit d27fd1d
Showing 1 changed file with 9 additions and 0 deletions.
diff --git a/par-scripts/get-charge.awk b/par-scripts/get-charge.awk
@@ -0,0 +1,9 @@
+#determine the total charge on a molecule using the charge info in columns 79-80 of the pdb file
+BEGIN {totalcharge=0}
+/HETATM/ {chginfo=substr($0,79,2); 
+	if (substr(chginfo,2,1)=="+") chg=substr(chginfo,1,1)+0; 
+	else if (substr(chginfo,2,1)=="-") chg=-(substr(chginfo,1,1)+0);
+	else chg=chginfo+0;
+	totalcharge+=chg;
+}
+END {print totalcharge}