Wei and Tom,
Thanks for the information.
Best,
On Fri, 11 Aug 2006, Thomas Cheatham wrote:
>
> > I am trying to understand some of the files in the src/sander directory. I
> > came up with these two subroutines which are not explicitly defined:
> > nxtsec and read. As an example (from rdparm.f)
> >
> > fmtin = afmt
> > type = 'ATOM_NAME'
> > call nxtsec(nf, 6, 0,fmtin, type, fmt, iok)
> > read(nf,fmt) (ih(m04+i-1),i = 1,natom)
> >
> > What is the use of these subroutines? I would guess it is to get the
> > parameters from the prmtop file, but could not figure out how it does it.
> > Can someone direct me to a source which will help me to understand it?
>
> Clarifying a bit more, the order in the prmtop file for the data does not
> matter, i.e. each tag/flag (like "%FLAG ATOM_NAME" in the prmtop file)
> denotes where the data is located; the %FLAG is followed by a %FORMAT
> statement that defines the formatting.
>
> NXTSEC() looks for the "next section" or effectively points to where the
> data is a returns the format... ( src/lib/nxtsec.f). The routine is
> reasonably well-documented.
>
> (p.s. the routines ARE explicitly defined, just not in sander; normally I
> egrep the entire src/*/*.f as routines may be in ../lib, ../blas, etc...)
>
> --tom
>
>
--
Ilyas Yildirim
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Received on Sun Aug 13 2006 - 06:07:17 PDT
