On Thu, Sep 17, 2009, Scott Brozell wrote:
>
> No, they have the same functionality, but different API's.
> The difference is in the names:
This is generally handled by a blaswrap.h header file with a bunch of cpp
#defines. (See, e.g. amber11/src/cblas/blaswrap.h.) But Amber has used
the convention where none of this name mangling is used, so cblas and blas
are actually the same API (for us). There are at least 4 blas libraries
we can use: our compiled cblas, our compiled fortran blas (which is just
called "blas"), MKL, and Goto. I'm sure that the AMD libraries and other
would also work.
>
> I see now that sff uses a cblas where
> each function's name is the BLAS name with _ postpended.
> This looks like a hack. Why add a trailing underscore if u have
> converted via f2c. Isn't this asking for trouble with fortran
> mangled names which can add a trailing underscore among other mangles.
The "industry standard" fortran name mangling for non-modules is to convert to
lowercase and add an underscore. That's why the netlib cblas
"works" as a drop-in replacement for the fortran version.
> And Antechamber and mopac are distributed with Chimera.
OK...so this means the dock itself doesn't need to have mopac, and hence,
doesn't need a fortran compiler.
> After more use with dock, we clearly got the default wrong in amber score
> prep.
?? I can't parse the sentence above.
...dac
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Received on Thu Sep 17 2009 - 13:30:02 PDT
