Hi Bob,
I know you (right?) implemented the marching cubes algorithm to
calculate molecular surfaces... does you code also calculate the
molecular volume?
Egon
--
Dr E.L. Willighagen
Postdoctoral Researcher
Institutet för miljömedicin
Karolinska Institutet (http://ki.se/imm)
Homepage:
Hi Egon
I searched for volume in the Scripting Doc and this came:
isosurface VOLUME
Calculates the volume of the current isosurface and stores that
value in the isosurfaceVolume variable. The VOLUME parameter may also
accompany any other parameters in the construction of an isosurface.
Actually, I did the original marching cubes implementation.
With all the work that Bob did on surfaces he may have ended up redoing it.
My recollection is that it did *not* calculate volume. However, it
seems to me that it would be straightforward to do. I suspect that any
partial boxes could be
Hi Miguel!
On Tue, Jun 7, 2011 at 6:18 PM, Miguel Howard mig...@jmol.org wrote:
Actually, I did the original marching cubes implementation.
Oops, sorry! (and cool that you are still listening in!)
My recollection is that it did *not* calculate volume. However, it
seems to me that it would be
On Tue, Jun 7, 2011 at 12:52 PM, Egon Willighagen
egon.willigha...@gmail.com wrote:
Hi Miguel!
On Tue, Jun 7, 2011 at 6:18 PM, Miguel Howard mig...@jmol.org wrote:
Actually, I did the original marching cubes implementation.
Oops, sorry!
No problem :)
(and cool that you are still listening
