Hi Scott,
Thanks. Yeah, there are better ways to do these things than namelists. You
would probably need to support some sort of backward capability to read old
namelist-based mdin's though, or at least that would be considerate of your
installed user base. I guess a tool to convert an old mdin to an new mdin
might be the best approach.
Regards - Bob
----- Original Message -----
From: "Scott Brozell" <sbrozell.rci.rutgers.edu>
To: "AMBER Developers Mailing List" <amber-developers.ambermd.org>
Sent: Wednesday, March 17, 2010 10:45 PM
Subject: Re: [AMBER-Developers] namelist
> Hi,
>
> On Wed, Mar 17, 2010 at 05:54:27PM -0400, Robert Duke wrote:
>> have any specs past 1995. This IS a really stupid feature of fortran, at
>> least through 1995, but it is not like it is the only stupid feature of
>> fortran :-) I would be overjoyed if someone with experience with 2003
>> could say wrong, wrong, wrong. Scott? Joe Krahn? We could write our
>> own
>> code, but it would involve parsing namelists I would think...
>
> Right, right, right, as far as i know:
> The New Features of Fortran 2003
> www.fortranplus.co.uk/resources/john_reid_new_2003.pdf
>
> On Wed, Mar 17, 2010 at 07:45:40PM -0400, Volodymyr Babin wrote:
>> you may also try using ncsu-parser to parse the input instead of
>> namelist; it parses trees of key-value pairs and provides a
>> way to know whether some variable (either a key-value pair, or
>> a section containing key-value pairs) is present or not; OTOH,
>> the invocation is somewhat more verbose then for a namelist
>> (see one of the ncsu-*-hooks.f for an example)
>
> this is the way to go in general imo.
> your input is more readable than typical amber, eg, ./abmd_FLOODING/mdin
>
> However, IF a serious effort was to be undertaken then in addition to
> supporting expert and novice modes, we could go whole hog and create a
> whole new input structure which handles a complete project and is based on
> XML.
>
> Please redirect your OOhhh my its computer science comments
> directly to /dev/null.
>
> The Columbus quan chem package has been down this road
> and created a readable, single input file, completely backward
> compatible Columbus Input Markup Language.
> I bet even u can read it:
>
> <ciml>
>
> <molecule>
> <description>
> CH2 (4s5p1d/5s1p)->(2s2p1d/3s1p) (1.09A, 80). Christiansen ecp. From
> argos.txt.
> </description>
> <symmetry> C2v </symmetry>
> <geometry>
> <units> bohr </units>
> C 0.0 0.0 0.0
> H 0.0 1.32401540 1.57790010
> H 0.0 -1.32401540 1.57790010
> </geometry>
> </molecule>
>
> <basis>
> ...
>
>
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>
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