Bugs item #3303307, was opened at 2011-05-17 06:42
Message generated for change (Comment added) made by ghutchis
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Category: Open Babel
>Group: v 1.1.0
Status: Open
>Resolution: Accepted
>Priority: 6
Private: No
Submitted By: Nobody/Anonymous (nobody)
>Assigned to: Marcus D. Hanwell (cryosuk)
Summary: Create Surface only work for cubes
Initial Comment:
Hello
I want to look at a surface (begin of the file)
CP-PAW CUBE FILE
NOCHN KOMMENTAR
140 -1.000000 -1.000000 -1.000000
-80 0.221519 1.000000 0.000000
-80 0.000000 1.221519 0.000000
-80 0.000000 0.000000 1.348101
8 0.000000 7.516400 3.758200 0.000000
8 0.000000 11.274600 0.000000 0.000000
8 0.000000 3.758200 0.000000 0.000000
.
.
.
It looks like that only the value 0.221519 is taken by the program, not the
whole vectors.
I test it with avogadro 1.03 on ubuntu and 0.96 on opensuse.
format-description:
http://paulbourke.net/dataformats/cube/
I cannot post the file in cause of the file-size limit.
axel.ehrich @ tu-clausthal.de
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>Comment By: Geoff Hutchison (ghutchis)
Date: 2012-06-14 19:01
Message:
It might be a good idea to read the file directly. This would open up
possibilities to read other quasi-cube files, like OpenDX, etc.
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Comment By: Marcus D. Hanwell (cryosuk)
Date: 2011-05-17 07:08
Message:
Yes I know about this one, our current implementation assumes orthogonal
axes, this is from the underlying Open Babel code, and the bug would need
to be fixed there first (or we could read the file directly).
----------------------------------------------------------------------
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