Stupid awk tricks
From Rizzo_Lab
Grep out the wallclock time from the namd out files, convert to hours and adds them together.
grep "WallClock:" *.out | awk '{sum+=$2/3600} END {print "Hours="sum}'
Same thing, but now also does mean and sd
awk '{sum+=$2/3600; n+=1; sumsq+=($2/3600)^2} END {print "SD="sqrt(sum^2-sumsq)/(n+1),"Mean="sum/n}'
correction
awk -F, '{mean+=$94/5000; n+=1; meansq+=(($94^2)/5000)} END {print "SD="sqrt(meansq - mean^2),"Mean="mean}'
Theoretical success rate i.e. at least one pose in mol2 file with RMSD<=2
awk '/RMSD:/{if($3<=2.0)ths=1}END{print ths}' scored.mol2
Return lowest EMSD in mol2 file
awk 'BEGIN{lrm=99}/RMSD:/{if($3<=lrm)lrm=$3}END{printf"%.2f",lrm}' mol2file
Lowest DOCK RMSD in MOL2 output
grep RMSD mol_scored.mol2 | awk '{print $3}' | sort -n | head
