VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Fri Mar 02 2018 - 09:47:42 CST

Hello:
With frwd.fepout parseFEP invokes imagemagick, providing graphics besides
tables.

With frwd.fepout + back.fepout imagemagic only provides
entropy.log
gc.log
ParseFEP.log

not invoking imagemagick, while reporting the error:
domain error: argument not in valid range
domain error: argument not in valid range
    while executing
"expr $nSample * $var / ($sigma_factor ** 2) "
    (procedure "::ParseFEP::FEP_formula" line 95)
    invoked from within
"::ParseFEP::FEP_formula $file $file_entropy $window $mean_xi
$fororback"
    (procedure "::ParseFEP::normal_parse_log" line 55)
    invoked from within
"::ParseFEP::normal_parse_log $::ParseFEP::fepbofile backward "
    (procedure "namdparse" line 158)
    invoked from within
"namdparse"
    (in namespace inscope "::ParseFEP" script line 16)
    invoked from within
"::namespace inscope ::ParseFEP {

        if { [string length $::ParseFEP::fepofile] < 1 } {
            tk_dialog .errmsg {NamdPlot Error} "No FEP (inward) logfile ..."
    invoked from within
".parseFEP.runbutton invoke"
    ("uplevel" body line 1)
    invoked from within
"uplevel #0 [list $w invoke]"
    (procedure "tk::ButtonUp" line 22)
    invoked from within
"tk::ButtonUp .parseFEP.runbutton"
    (command bound to event)

SOFTWARE USED: VMD 1.9.3 on debian 9 (stretch) amd64 with XFCE

all imagemagic programs are on the path:
francesco_at_vaio64:~$ which animate
/usr/bin/animate
francesco_at_vaio64:~$ which compare
/usr/bin/compare
francesco_at_vaio64:~$ which composite
/usr/bin/composite
francesco_at_vaio64:~$ which conjure
/usr/bin/conjure
francesco_at_vaio64:~$ which convert
/usr/bin/convert
francesco_at_vaio64:~$ which display
/usr/bin/display
francesco_at_vaio64:~$ which identify
/usr/bin/identify
francesco_at_vaio64:~$ which import
/usr/bin/import
francesco_at_vaio64:~$ which mogrify
/usr/bin/mogrify
francesco_at_vaio64:~$ which montage
/usr/bin/montage
francesco_at_vaio64:~$ which stream
/usr/bin/stream

Incidentally, I was surprised that the following command ($ or #) did not
show /usr/bin with the various programs
francesco_at_vaio64:~$ dpkg -L imagemagick
/.
/usr
/usr/share
/usr/share/bug
/usr/share/doc
/usr/share/doc/imagemagick
/usr/share/doc/imagemagick/NEWS.Debian.gz
/usr/share/doc/imagemagick/changelog.Debian.gz
/usr/share/doc/imagemagick/changelog.gz
/usr/share/doc/imagemagick/copyright
/usr/share/bug/imagemagick

Thanks for advice
francesco pietra