[gmx-developers] Check for gromacs library using autotools

Erik Lindahl lindahl at cbr.su.se
Thu Jun 19 23:30:38 CEST 2008

Hi Victor,

Unfortunately not pre-packaged, but what you could do is:

1) Check if libgmx is present with

AC_CHECK_LIB(libgmx,GromacsVersion,,AC_MSG_ERROR([Gromacs library not  

2) Search for the headers, e.g.


3) According to the autotools modus operandi you should check  
functionality rather than versions, but if you absolutely need it you  
write a small test script that includes the header copyrite.h and  
executes GromacsVersion() to return the version as a string. That  
won't work
for cross-compiles, though - then you'd have to use "strings" to  
extract strings from the binary and grep for "VERSION".



On Jun 19, 2008, at 5:03 PM, Victor Rühle wrote:

> Hi,
> since I use the libgmx in one of my projects, I'm wondering weather  
> anyone already has a m4 script to check weather/which version of  
> gromacs is installed.
> Thanks for your help,
> Victor
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Erik Lindahl   <lindahl at cbr.su.se>  Backup: <erik.lindahl at gmail.com>
Associate Professor, Computational Structural Biology
Center for Biomembrane Research, Dept. Biochemistry & Biophysics
Stockholm University, SE-106 91 Stockholm, Sweden
Tel: +46(0)8164675  Mobile: +46(0)704218767  Fax: mail a PDF instead

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