Title: podpis
Hello,
I want to compute atom and bond density in a BoundBox.
How I compute BoundBox volume and assign it to variable?
I have found:
getProperty boundBoxInfo
with output
boundBoxInfo.center {0.13364983 0.025449991
Hello Martin
Getting the right syntax is a bit tricky, bust most likely you can do
it in javascript using jmolGetPropertyAsArray,
jmolGetPropertyAsString or jmolGetPropertyAsJSON
http://jmol.sourceforge.net/jslibrary/#jmolGetPropertyAsArray
and in JmolScript using the equivalent
On 11/19/2010 09:49 AM, Martin Slavík wrote:
Hello,
I want to compute atom and bond density in a BoundBox.
How I compute BoundBox volume and assign it to variable?
I have found:
getProperty boundBoxInfo
with output
boundBoxInfo.center {0.13364983 0.025449991 -0.023100138}
I think what you want is:
1) create your own bounding box.
2) use within to select those atoms.
3) provide an array of atomic masses -- Jmol doesn't have that.
4) use inline FOR and array function .sum to total up the masses.
Something like this:
boundbox {0 0 0} {15 15 15}
Var volume =
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