Dear DX/DX2 users,
I am learning OpenDX. I have a general understanding of DX and I can write a
net file for plotting 3D isosurfaces, but I am not a pro.
My question is:
Giving a position file and a general file as a description, how can I plot a
ball-stick structure for a molecule within the modules/macros provided by
DX?
For example:
I have a geo.xyz file and a general file like these:
-----------------------------------Geo.xyz----------------------------------
---------
46
TDPP geo
C -7.144175 -0.953942 0.162885
C -5.848447 -1.408507 -0.116238
C -4.862029 -0.424485 -0.265522
.
----------------------------------------------------------------------------
---------------
----------------------------------Geo.general-------------------------------
-----------
file = geo.xyz
points = 46
format = ascii
interleaving = field
header = lines 2
field = field0, locations
structure = string[15], 3-vector
type = string, float
end
----------------------------------------------------------------------------
----------------
My net file looks like this: FileSelector->Import->AutoGlyph->Image. After
executing, I got a picture with white letter on the right positions.
But I am wondering how to make it a ball-Stick structure. To bring the
problem down, there are three sub questions:
1. How can I tell DX to plot a sphere at the all the positions of
carbon, and not simply write a "C" on the point?
2. How can I tell DX to calculate the distance between any two atoms?
3. For distances smaller than a specific number, how can I tell DX to
connect the corresponding atoms with a line?
Any suggestion will be appreciated. I just don't know which module should be
used. And I think maybe a little hint will be great!
Thanks.
_______________________________________________
OpenDX2-users mailing list
[email protected]
https://lists.berlios.de/mailman/listinfo/opendx2-users
