[ghemical-devel] On MOPAC, g2c.h and header files

[Jean Bréfort]

Le lundi 10 octobre 2005 à 11:29 +0300, Tommi Hassinen a écrit :
> On Sun, 9 Oct 2005, Michael Banck wrote:
> 
> >> I could wait so that the recent 64-bit OpenGL changes are tested.
> >
> > I would happily put those into Debian, but I got stuck with the mopac
> > changes.  Could you release mopac first perhaps? (it does not seem to
> > depend on the others), then I could upload the 64bit changes to
> > libghemical and ghemical and report back.
> 
> Hello,
> 
> I made an "release candidate" version of mopac7 for download here:
> 
>  	http://www.uku.fi/~thassine/tmp/mopac7-1.10rc1.tgz
> 
> Please read the INSTALL file carefully ; I have not yet found a way how to 
> compile this with a compiler newer than gcc-3.2. The problem here is that 
> the C code is generated by the f2c converter tool from fortran, and the 
> current versions of this converter seems to generate code that is not 
> accepted by gcc-3.3, gcc-3.4 or gcc-4.0. So I have simply used
> 
>  	CC=gcc-3.2 ./configure
> 
> to make thigs work.

The libtool problem is still there. If I run make, aclocal is called:
/home/jean/sources/installs/mopac7-1.10rc1/missing --run aclocal-1.8
This breaks things.
This occurs, because configure.ac is more recent than aclocal.m4.
Makefile.in should also be more recent than configure.ac otherwise
automake is also called. To make things work, I had to type:
touch aclocal.m4
touch Makefile.in
touch configure

About the compiler problem, even if things work with gcc-3.2, I am not
certain that they are reliable.
Take ME08B in diag.f. It is defined as:

      SUBROUTINE ME08B (A,Q,B,N,IA)
      REAL A(IA,*),Q(2,*),B(IA,*)

and is called from ME08B:
   50    CALL ME08B (A(K,K),Q(K),A(I,K),N-K+1,IA*2)
where A and Q are complex, not real. I have forgotten fortran and I do
not know how things can work, but the code generated by f2c will most
likely fail because in _me08a, the c compiler uses the extern
declaration where the variables are complex* and the real code use real*
arrays. There are no solutions to that other than rewriting the code :-(


Best regards,
Jean