[ghemical-devel] Duplicate Coordinates + win32 target

[Donald Ephraim Curtis]

Tommi,

I was wondering what you are using to build the ghemical w32 package,
such as which compiler, what libraries you're pulling, etc.  Did you
actually port the interface to a w32 dialog or did you setup something
with the GTK+ w32 packages?

-Donald

(Thu, Dec 21, 2006 at 01:18:51PM +0200) Tommi Hassinen <thassine at messi.uku.fi>:
> On Fri, 15 Dec 2006, Donald Ephraim Curtis wrote:
> 
> >What about just eliminating the divide by zero?  Anyone have any idea
> >where this is located in eng1_mm_tripos52.cpp?  I guess I'll look
> >through the code at some point this weekend.  I'm sure at some point i
> >can figure it out.  Thanks for the heads up Geoff.
> >
> >-Donald
> 
> Hello,
> 
> it is correct that you will get an infinite result if you try to compute 
> energy when the atoms have the same coordinates. We have to check this 
> before any computation is done.
> 
> I suggest it could be done at
> 
> 	void CopyCRD(model *, engine *, int)
> 
> at engine.cpp around line 478 ; this code is used to copy coordinates 
> from a model object to an engine object generally.
> 
> I can add a check there later (in 2007). Too busy today.
> 
> Then other news. During the end of this year I have become convinced that 
> there are many many potential ghemical users that are (and always will be) 
> unable to compile it from source. To make things easier to these people I 
> have been tinkering a native win32 API version of ghemical. Today I made 
> it available so that you can try it yourself ; it's
> 
> 	ghemical-2.60a-w32-setup.exe
> 
> at the usual download pages. The file is a slick NSIS installer executable 
> that installs the program and it's datafiles + a registry key that tells 
> where the data files are installed. At the program itself the mouse tools 
> should work, also "add hydrogens" and "geometry optimization" should work 
> so that some testing can be done.
> 
> The win32 target sources are also at SVN. There are no makefiles or any 
> IDE files.
> 
> Ok, happy holidays everybody!
> 
> 	Tommi
>