Re: AW: AW: tclBC incorrect output

From: P.-L. Chau (
Date: Fri May 04 2012 - 01:26:49 CDT

Thank you for your message.

I am sorry to say this, but could I say that we are probably going off at
a tangent? I can and shall guarantee that every line of my PDB is an ATOM
line. The first part of the script works fine for my purposes, and I shall
put the improvements you suggested later. But right now I would like to
concentrate on the part that does NOT work.

As I said in my last reply, changing the first part of the script did not
affect the latter part of the script to print out the coordinates
correctly. I am concerned with the latter part:

wrapmode cell
proc calcforces {step unique Rrate Rtarget K} {
    global aalist
    while {[nextatom]} {
        set atomid [getid]
        if { [lsearch $aalist $atomid] >= 0 } {
            set rvec [getcoord]
            puts $rvec
            foreach { x y z } $rvec {break}
            puts "$x $y $z"

I know the aalist is generated correct, but when I ask for the coordinates
to be output, I do not get the correct numbers. Could I ask where I got it
wrong, please?

Thank you very much.

P-L Chau

Bioinformatique Structurale
Institut Pasteur
75724 Paris
tel: +33 1 45688546
fax: +33 1 45688719

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