From: Stephan Grein (grein_at_informatik.uni-frankfurt.de)
Date: Wed Feb 04 2015 - 05:55:37 CST
Dear NAMD users,
i want to extract information from my DCD file as follows:
set from {1 10 20 30}
set to {40 50 60 70}
set from_len [lindex $from]
set to_len [lindex $to]
set steps_start 101
for {set i $steps_start} {$i < $num_steps} {incr i} {
for {set j 0} {$j < $from_len} {incr j} {
for {set k 0} {$k < $from_len} {incr k} {
set mysel1 [atomselect top "index [lindex $from $j]"]
set mysel2 [atomselect top "index [lindex $to $k]"]
# do something with the selection, then delete it
$mysel1 delete
$mysel2 delete
}
}
animate goto $i
}
But for me, this is horribly slow.
Is there any obvious failure in my snippet?
Would be glad, if someone could point it out.
Best regards,
Stephan
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