From: Jan Saam (saam_at_charite.de)
Date: Thu Jul 06 2006 - 14:27:46 CDT
Joshua,
I think your problem lies in this line:
set fx $[lindex $f 0]
the first entry in f apparently contains 0.627131146684
That means [lindex $f 0] expands to 0.627131146684
Since you then prepend a '$' in
set fx $[lindex $f 0]
fx will contain the string "$0.627131146684"
If you then dereference it with $fx you will of course get
$0.627131146684 again.
So just leave away the $ sign before lindex.
Jan
Joshua D. Moore wrote:
> Hi,
>
> I am getting close to getting my force output script correct. However, I
> am now running into problems. I need to write the file in some sort of
> binary format. It is going to be too big to write in ASCII.
>
> In my example here, I have 192 atoms I am trying to write out fx,fy,and fz
> for. I want to put them in some sort of dcd similar format, so I am
> trying to do
>
> fx(i), i = 1, numatoms
> fy(i), i = 1, numatoms
> fz(i), i = 1, numatoms
>
> So the way I am currently trying to do this is with three 'for' loops.
> This might be slow, but I am just trying to get it done for now.
>
> I can write out the ASCII file fine, but when I try binary, I think I am
> having trouble converting to strings. I am using 'f' which is supposed to
> be single-precision floating point in the machine's native representation.
>
> My error is
>
> Reason: FATAL ERROR: expected floating-point number but got "$0.627131146684"
> while executing
> "binary format f $fx"
> (procedure "calcforces" line 16)
> invoked from within
> "calcforces"
>
> It is putting a $ sign in front for some reason.
>
> Thanks in advance for any help.
>
> Here is my script.
>
> tclforces on
> tclForcesScript {
>
> # The IDS of the atoms
>
> set numatoms 192
>
> for {set i 1} {$i < $numatoms} {incr i 1} {
> addatom $i
> }
>
> proc calcforces {} {
> set filename "forces.txt"
> set fileID [open $filename "a"]
>
> set filename_check "forces_check.txt"
> set fileID_check [open $filename_check "a"]
>
> global numatoms
>
> loadtotalforces p
>
> for {set i 0} {$i < $numatoms} {incr i 1} {
> if {[array exists p]} {
> set f $p($i)
> set fx $[lindex $f 0]
> set outBinData $[binary format f $fx]
> fconfigure $fileID -translation binary
> puts -nonewline $fileID $outBinData
>
> puts $fileID_check $p($i)
> loadtotalforces p
>
> for {set i 0} {$i < $numatoms} {incr i 1} {
> if {[array exists p]} {
> set f $p($i)
> set fx $[lindex $f 0]
> set outBinData $[binary format f $fx]
> fconfigure $fileID -translation binary
> puts -nonewline $fileID $outBinData
>
> puts $fileID_check $p($i)
> }
> }
>
> for {set i 0} {$i < $numatoms} {incr i 1} {
> if {[array exists p]} {
> set f $p($i)
> set fy $[lindex $f 0]
> set outBinData $[binary format f $fy]
> fconfigure $fileID -translation binary
> puts -nonewline $fileID $outBinData
> }
> }
>
> for {set i 0} {$i < $numatoms} {incr i 1} {
> if {[array exists p]} {
> set f $p($i)
> set fz $[lindex $f 0]
> set outBinData $[binary format f $fz]
> fconfigure $fileID -translation binary
> puts -nonewline $fileID $outBinData
> }
> }
>
> close $fileID
> close $fileID_check
> }
> }
>
>
>
> --------------------------------------------------
> Joshua D. Moore
> Graduate Student
> North Carolina State University
> Department of Chemical and Biomolecular Engineering
> Box 7905 Centennial Campus
> Engineering Building I
> 911 Partners Way
> Raleigh, NC 27695-7905
> Phone: (919) 513-2051
> Fax: (919) 513-2470
> Email: jdmoore_at_unity.ncsu.edu
> --------------------------------------------------
>
>
>
-- --------------------------- Jan Saam Institute of Biochemistry Charite Berlin Monbijoustr. 2 10117 Berlin Germany +49 30 450-528-446 saam_at_charite.de
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