Dear All,
Is there a robust C form of the FORTRAN subroutine nxtsec, (found in
SANDER and PMEMD) anywhere in the AMBER code base? I'm looking for a
generic C function(s) that will be able to parse prmtop %FLAG sections
with an arbitrary %FORMAT specifier:
%FLAG FOO_BAR
%COMMENT Some random comment
%FORMAT(3e24.16)
-0.5466849549786422E+01 0.6013534504765064E+01 0.6013534504765064E+01
I had a *very* quick look at ptraj's code and it seems to me (I could be
wrong) that it makes certain assumptions about a flag's format specifier
a priori (i.e. loadAndReturn12I6() ), and as a result may not be able to
handle a "new" flag.
Failing this, I was wondering if there was a C-based library with an
open source license for reading any arbitrary FORTRAN format string.
Ideally, it would do something along the lines of the python module
FortranFormat:
http://dirac.cnrs-orleans.fr/ScientificPython/ScientificPythonManual/Scientific.IO.FortranFormat-module.html
regards,
Mark
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Received on Mon Sep 21 2009 - 14:00:01 PDT
