[gmx-developers] fftgrid.h?

[Erik Lindahl]

Hi,

In general it's usually better to develop against the release branch.  
Once we have something working it's usually a minor hassle to join it  
back into the head branch. Also, if it takes longer than expected  
it's much easier to have the more stable release branch as a  
reference, not to mention that the code could be distributed as patch  
against the current releases.

Having said that, I'll try to fix the head branch as soon as 3.3.1 is  
done. Right now there are only 3-4 issues remaining in bugzilla...

Cheers,

Erik


On Dec 14, 2005, at 6:52 PM, Michael Shirts wrote:

> Hi, all-
>
> Just wondering what the timeframe is going to be for this.  I'll be
> getting a chunk of time to work on some deveopment stuff (free
> energies, velocity verlet) in about a week, and it would be best to
> have a working set to work from.  If the timescale is longer than a
> week, is there a date I should revert back to which is not too far
> from the current but is stable/generally bugfree?
>
> Thanks!
> Michael
>
>>> Thanks for getting on it that fast!   ./configure now runs fine.
>>>
>>> I'm now running into a compilation problem with the cvs version  
>>> -- the
>>> errors are as follows:
>>
>> The head branch is not working right now. Sorry about that. I hope  
>> to be
>> able to fix it quite soon.
>>
>>
>>>
>>> In file included from ewald_util.c:50:
>>> ../../include/fftgrid.h:79: error: parse error before "rfftwnd_plan"
>>> ../../include/fftgrid.h:79: warning: no semicolon at end of  
>>> struct or union
>>> ../../include/fftgrid.h:80: warning: type defaults to `int' in
>>> declaration of `plan_bw'
>>> ../../include/fftgrid.h:80: warning: data definition has no type or
>>> storage class
>>> ../../include/fftgrid.h:87: warning: type defaults to `int' in
>>> declaration of `t_fftgrid'
>>> ../../include/fftgrid.h:87: warning: data definition has no type or
>>> storage class
>>> ../../include/fftgrid.h:89: error: parse error before '*' token
>>> ../../include/fftgrid.h:90: warning: type defaults to `int' in
>>> declaration of `mk_fftgrid'
>>> ../../include/fftgrid.h:90: warning: data definition has no type or
>>> storage class
>>> ../../include/fftgrid.h:96: error: parse error before "t_fftgrid"
>>> ../../include/fftgrid.h:99: error: parse error before '*' token
>>> ../../include/fftgrid.h:102: error: parse error before '*' token
>>> ../../include/fftgrid.h:108: error: parse error before '*' token
>>> ../../include/fftgrid.h:111: error: parse error before '*' token
>>>
>>> Looking at the code referenced:
>>>
>>> typedef struct {
>>>     t_fft_r *ptr;
>>>     t_fft_r *localptr;
>>>     t_fft_r *workspace;
>>>     int      nx,ny,nz,la2r,la2c,la12r,la12c;
>>>   int      nptr,nxyz;
>>> #ifndef GMX_WITHOUT_FFTW
>>>     rfftwnd_plan     plan_fw;
>>>     rfftwnd_plan     plan_bw;
>>> #ifdef GMX_MPI
>>>     rfftwnd_mpi_plan plan_mpi_fw;
>>>     rfftwnd_mpi_plan plan_mpi_bw;
>>>     t_parfft         pfft;
>>> #endif
>>> #endif
>>> } t_fftgrid;
>>>
>>> Is this a problem with the macro defintions, or with the
>>> configuration?  Grepping through the source, I don't see  
>>> rfftwnd_plan
>>> actually defined anywhere as a type.
>>>
>>> Best,
>>> Michael
>>> _______________________________________________
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>>
>>
>> --
>> David.
>> _____________________________________________________________________ 
>> ___
>> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
>> Dept. of Cell and Molecular Biology, Uppsala University.
>> Husargatan 3, Box 596,          75124 Uppsala, Sweden
>> phone:  46 18 471 4205          fax: 46 18 511 755
>> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/ 
>> ~spoel
>> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 
>> +++++
>>
>>
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-----------------------------------------------------------
Erik Lindahl  <lindahl at sbc.su.se>     Backup address:  
<erik.lindahl at gmail.com>
Assistant Professor, Computational Structural Biology
Stockholm Bioinformatics Center, Stockholm University, SE 106 91  
Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214