[ghemical-devel] Duplicate Coordinates + win32 target

[Tommi Hassinen]

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