Conf

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This is a cshell and AWK script. It is called by another script called makeconf. It does cut the geometries from a Macromodel conformation search.

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#! /bin/csh -f

set num = $1 set name = $2

awk -v a=$num '{;if($1 == a ){ print $2};}' < list > ene

awk '{;if($9 =="X"){a = $1;};};END{print a}' < $name'.mae' > nat

set natom = `cat nat` set ene_a = `cat ene`

awk -v a=$ene_a -v b=$natom '{;if($1 == a){;n = 0;{;while( n <= 2){;getline;if($1 == ":::"){; m = n+1; n=m;};};getline;{for(n = 1; n <= b; n++){;print $0;getline;};};};};}' < $name'.mae' > 'conf'$num

awk '{a = $2; b = $3; c = $4; getline <"conf1"; d = $1; print d,a,b,c}' < 'conf'$num > $name'_conf'$num'.coord'

rm -f 'conf'$num

rm -f nat

rm -f ene