VMD-L Mailing List

From: kirtana S (skirtana4_at_gmail.com)
Date: Tue Sep 20 2011 - 10:54:07 CDT

I get an error as extra characters after close braces.

set nf [molinfo top get numframes]

for {set n 0} {$n < $nf} {incr n }{

set sel [atomselect top all frame $n]

set x1 {}

set y1 {}

set z1 {}

lappend x1 [$sel get {x}]

lappend y1 [$sel get {y}]

lappend z1 [$sel get {z}]

#get mass

set sum 0

foreach mass [$sel get mass] {

set sum [expr $sum + $mass]

}

#return "$sum"

#get mixi

set comx 0

foreach comx [$sel get {x}] {

set comx [vecadd $comx [vecscale $sum $comx]]

}

#get miyi

set comy 0

foreach comy [$sel get {y}] {

set comy [vecadd $comy [vecscale $sum $comy]]

}

#get mizi

set comz 0

foreach comz [$sel get {z}] {

set comz [vecadd $comz [vecscale $sum $comz]]

}

set xc [vecscale [expr 1/$sum] $comx]

set yc [vecscale [expr 1/$sum] $comy]

set zc [vecscale [expr 1/$sum] $comz]

puts $outfile1 "frame $n $xc $yc $zc"

$sel delete
}

I need separate arrays for x y z as I perform some calculations .

Thanks for any suggestions
kirtana