FYI,
see http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11.zip
and http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm
On Thu, Feb 12, 2009 at 10:05 PM, Robert Hanson <[email protected]> wrote:
> Hah! That was quick.
>
> isosurface VOLUME
>
> reports the volume of the isosurface and stores this number in the
> isosurfaceVolume variable.
>
> Turns out it is just
>
> SUM ( v1 dot (v2 x v3) )
>
> over all the triangles, where v1, v2, and v3 are the three vertices.
>
> How convenient!
>
> Don't expect meaningful results with unclosed isosurfaces....
>
> Bob
>
>
>
> On Thu, Feb 12, 2009 at 9:39 PM, Robert Hanson <[email protected]> wrote:
>
>> Well, I suppose so! We know which corners are "inside" and which are
>> "outside", so we should be able to make that assessment, and beyond that
>> it's just a combination of simple shapes. Good thinking, Matt.
>>
>> I wasn't planning on sleeping tonight anyway....
>>
>> Bob
>>
>>
>>
>> On Thu, Feb 12, 2009 at 6:53 PM, Matthew Zwier <[email protected]> wrote:
>>
>>> On Thu, Feb 12, 2009 at 7:28 PM, Robert Hanson <[email protected]>
>>> wrote:
>>> > I have added the "AREA" keyword to the isosurface command. No idea how
>>> you
>>> > would calculate the volume...
>>>
>>> I might be speaking out of ignorance here...but the JVXL code uses a
>>> marching cubes algorithm to characterize the surface...could the code
>>> be adapted to act as an integrator? "The isosurface contains N
>>> complete cubes of side length L" or something? It'd necessarily be
>>> approximate (in very much the same sense that a Riemann sum
>>> approximation of an integral is), but it'd be a very quick and easy
>>> first-order approximation if it were possible.
>>>
>>> Matt Z.
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> Open Source Business Conference (OSBC), March 24-25, 2009, San Francisco,
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>>
>>
>>
>> --
>> Robert M. Hanson
>> Professor of Chemistry
>> St. Olaf College
>> 1520 St. Olaf Ave.
>> Northfield, MN 55057
>> http://www.stolaf.edu/people/hansonr
>> phone: 507-786-3107
>>
>>
>> If nature does not answer first what we want,
>> it is better to take what answer we get.
>>
>> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>>
>
>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
> phone: 507-786-3107
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
------------------------------------------------------------------------------
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-OSBC tackles the biggest issue in open source: Open Sourcing the Enterprise
-Strategies to boost innovation and cut costs with open source participation
-Receive a $600 discount off the registration fee with the source code: SFAD
http://p.sf.net/sfu/XcvMzF8H
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