set PROJECT enk
begin
open enkoutput a
for {$i = 1} {$i < 26} {incr i} {
for {$k = 1} {$k < 5} {incr k} {
readFile coordinate filename = struc$i$k.cor
subset define Subset "*:*:$i$k" "C*"
pseudoAtom define com$i$k "*:*:$i$k" weight Mass
molGeom get coords com "com$i$k"
molGeom get coords drugcoords "*:*:$i$k"
geometry radii distance $com $drugcoords
vector v "[object radii]"
vector v2 "[object radii]"
vector v3 multiply $v $v2
vector v4 sum $v3
vector v5 1548
vector Rg2 divide $v4 $v5
vector Rg sqrt $Rg2
set radius [vector Rg]    
geometry prin principalAxes $drugcoords moment moinertia 
set axes [object moinertia]
subset define Subset "*:1:$i$k" "O*"
pseudoAtom define cen$i$k "*:1:$i$k" weight Mass
molGeom get coords center "cen$i$k"
geometry offset distance $center $com
set core [object offset]
set energy [readFile coordinate filename = struc$i$k.cor]
puts file4 "struc$i$k	$energy		$radius		$core		$axes"
unset com
unset drugcoords
unset v
unset v2
unset v3
unset v4
unset v5
unset Rg2
unset Rg
unset radius
unset radii
unset prin
unset moinertia
unset axes
unset center
unset offset
unset core
unset energy
}}