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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Received on Wed Mar 17 2010 - 20:00:04 PDT
