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Create Surface only work for cubes #581

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cryos opened this issue May 17, 2011 · 2 comments
Open

Create Surface only work for cubes #581

cryos opened this issue May 17, 2011 · 2 comments

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@cryos
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cryos commented May 17, 2011

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

Reported by: *anonymous

@cryos
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cryos commented May 17, 2011

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).

Original comment by: @cryos

@cryos
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cryos commented Jun 15, 2012

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.

Original comment by: @ghutchis

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