[gmx-developers] Check for gromacs library using autotools

[Victor Rühle]

Hi,

I posted this question some weeks ago but didn't get a reply (see 
original post below). It's not a big issue, just a bit of an unhandy 
thing when you compile your own code using the libgmx.

Thanks,
Victor

Victor Rühle wrote:
> Hi Erik,
> 
> thanks for your help, while experimenting with the checks I had another 
> problem:
> 
> If you check for a gromacs header gromacs/xxx.h, you assume that you 
> specify -I$GMXPATH/include. However, if I use it like that in a program, 
> it produces an error cause in typedefs.h, all the gromacs specific files 
> are include using #include <xxx.h>, so one has to specify 
> -I$GMXPATH/include/gromacs instead of -I$GMXPATH/include. In the other 
> gromacs headers, the includes are done with #include "xxx.h", so only 
> typedefs.h causes these problems.
> 
> Maybe I'm doing something wrong, but since all the gromacs headers are 
> always installed in subdirectory $prefix/include/gromacs, wouldn't it be 
> more convenient to use "" or is there a reason to use <> for the 
> includes in typedefs.h? Also using direclty -I.../gromacs might lead to 
> problems since the gromacs headers have quite common names (e.g. vec.h, 
> ....) what might lead to conflicts.
> 
> Cheers,
> Victor
> 
> Erik Lindahl wrote:
>> 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 
>> found])
>>
>> 2) Search for the headers, e.g.
>>
>> AC_CHECK_HEADERS([gromacs/copyrite.h])
>>
>> 3) According to the autotools modus operandi you should check 
>> functionality rather than versions, but if you absolutely need it you 
>> could
>> 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".
>>
>> Cheers,
>>
>> Erik
>>
>> 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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