Hi,
(using 12.1.25)
I've been working with the 'isosurface cavity' command and got a couple of
questions regarding it.
load "=3KDC"
This produces a fragmented isosurface:
isosurface id "foo" select {protein} ignore {not protein} cavity 1.2 5;
Here I am interested in binding cavity
isosurface id "foo" set 9;
As a side note: Using a higher resolution I get more and larger cavities which
look more convincing to me:
isosurface id "foo" select {protein} ignore {not protein} resolution 2 cavity
1.2 5;
Maybe the default resolution should be higher?
Once I issued isosurface id "foo" set 9; I do not know how to display all
cavities again. I can issue 'set 1' to get fragment 1 though.
I want to get the volume of the displayed fragment 'isosurface id "foo" volume'
but this works only the first time, when I display another fragment the volume
does not change.
When all fragments are displayed (before using 'set 9') and I issue 'isosurface
id "foo" volume' (isosurface id "foo" area) I get the summed volume contrary to
what is stated in the documentation "If the surface is fragmented, the result
is an array; otherwise it is a decimal number."
Is there a way to get the number of fragments in a isosurface?
It would also be very nice if 'getProperty "shapeInfo.isosurface['foo']"' would
work.
Is there a way color the fragments differently - other then 'isosurface
colorscheme "sets" cavity'?
A powerful feature would be some access to the marching cube gridpoints so one
could do something like:
mgp = getProperty "shapeInfo.isosurface[1].gridpoints"
display WITHIN(5, @mgp)
Best
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