[gmx-developers] upload: gridcount

Campbell Millar c.millar at elec.gla.ac.uk
Thu Mar 18 12:23:15 CET 2004

Hi Oli,

Cheers for the code I was just about resigned to writing this app  

I have some problems compiling though. I'm getting a lot of errors in  
xdr.h using gcc3.3, 3,2 and SGI's Mipspro compilers. Here's an example  
from trying the build on a Mac with gcc 3.2

/usr/include/rpc/xdr.h:124: error: parse error before '*' token
/usr/include/rpc/xdr.h:124: error: `bool_t' declared as function  
returning a function
/usr/include/rpc/xdr.h:135: error: `x_getlong' declared as function  
returning a function
/usr/include/rpc/xdr.h:136: error: `x_putlong' declared as function  
returning a function
/usr/include/rpc/xdr.h:137: error: `x_getbytes' declared as function  
returning a function

There's a lot  more.

What version of gcc/xdr.h did you use ? I get variations on the same  
theme from all of the versions of gcc ( from 3.0 to 3.3 ) that I have  
used on a couple of different platforms (apple, SGI and Slowlaris).

I may very well be missing something simple but it's early :).



On 18 Mar 2004, at 01:00, Oliver Beckstein wrote:

> Hi,
> I added some analysis code to the contributions page. Basically, it  
> just
> counts atoms or molecules on a grid and creates a 3D density (time
> averaged). Once the 3D density file is written it can be analysed with  
> the
> accompanying analysis tool or exported into the gOpenMol plt format
> (thanks to Christoph Freudenberger for code snippets to do that).
> Blurb:
> g_ri3Dc grid-counts atoms or molecules from an index file and writes a  
> 3D
> density file (portable xdr format). The analysis tool a_ri3Dc reads  
> the 3D
> density and can convert it into gOpenMol's plt format (can be imported
> into VMD), ascii dump, or it can do 2D slices (in xfarbe
> http://www.fhi-berlin.mpg.de/grz/pub/xfarbe/ format) or cylindrical
> averages (see these examples
> http://sansom.biop.ox.ac.uk/oliver/research/pores/ 
> index.html#liquidvapourosc
> ), useful for looking at ion channels. See the README for compilation
> instructions (tested with Gromacs 3.1.4 and 3.2.1).
> Oliver
> -- 
> Oliver Beckstein * oliver at biop.ox.ac.uk
>  http://sansom.biop.ox.ac.uk/oliver/
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Campbell Millar,
University of Glasgow,
Device Modelling Group,
Oakfield Avenue,
Glasgow G12 8LT
tel: +44 141 330 4792  fax: +44 141 330 4907

"Diplomacy is the art of saying 'nice doggy', till you can find a rock"
Larry Niven.
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