[ghemical-devel] Duplicate Coordinates

[Donald Ephraim Curtis]

I was developing code to allow pasting of cartesian coordinates but
noticed if i pasted two of the same coordinates and then tried to
optimize there becomes an error.  Here is a sample .gpr file that can be
used to reproduce the error.  Even though it's not practical it should
be considered an error.  

Before I add the duplicate atom coordinate "check" i wanted to make sure
we couldn't fix this problem in the libghemical tools.


!Header gpr 111
!Info 1 allmm 80
!Atoms 2
0 6 0 0 
1 6 0 0 
!Bonds 0
!Coord
0 +0.146979093551636 -0.0122482553124428 +0 
1 +0.146979093551636 -0.0122482553124428 +0 
!PartialCharges
0 +0
1 +0
!End
-------------- next part --------------
!Header gpr 111
!Info 1 allmm 80
!Atoms 2
0 6 0 0 
1 6 0 0 
!Bonds 0
!Coord
0 +0.146979093551636 -0.0122482553124428 +0 
1 +0.146979093551636 -0.0122482553124428 +0 
!PartialCharges
0 +0
1 +0
!GAMESS
!End