[ghemical-devel] final(?!) changes to v1.0: a fileformat arrangement

[Tommi Hassinen]

On Wed, 20 Nov 2002, Geoff Hutchison wrote:

> > Simply said, I renamed the ".mm1gp" format in v1.0 to ".gpr" format, as it
> > is called in v1.50; in v1.50 only a single file format is needed, and I
> > thought it's good to syncronize them now, the sooner the better, and not
> > in 2003/2004. So now for MM/QM, there is only a single file format,
> > ".gpr", which is 100% compatible with the old ".mm1gp" format.
>
> Actually, that's going to take some changes in Open Babel for consistency.
> One benefit is that .mm1gp files will be handled smoothly (by Open Babel)
> and the .gpr files will be the default.

Yep.

This could be seen as a file format change, or alternatively, just a
renamed old file format. I left the "old" .mm1gp files to the bin/examples
directory, so that it can be seen that the formats really are the same:

	$ ls examples/2-chlorobutane.*
	examples/2-chlorobutane.gpr
	examples/2-chlorobutane.mm1gp

and if I compare the files:

	$ diff examples/2-chlorobutane.*
	1c1
	< !Header gpr 100
	---
	> !Header mm1gp 100

So, only the !Header section is changed so that the identifier "mm1gp" is
changed to the new one "gpr". Everything else is the same, and therefore I
already handled the change in the built-in OpenBabel tree by removing the
"qm1gp" format and renaming the "mm1gp" to "gpr" (it's easy to grep the
string mm1gp :)

Ok, I just need to explain this on release notes and similar documents,
but really the sooner we make this name change, the better.

BTW, the "new" .gpr format can (and will) be evolved in the usual way, by
increasing the version number (currently 100); in the v1.50 there already
is an extended format (using version number 110) but that might still
change. So it's not yet worthwile to support this new variant in
OpenBabel or in v1.0.

Regards,

	Tommi