Hi, JR,
>
>
>>2) Programmatically add isosurfaces, including the possibility of
>>mapping properties onto the isosurface
>>
>>
we can certainly work with you to do this. I have just now added the
capability of sending Jmol a set of array data and having it delivered
as cube data. What you will need is a Hashtable structure that can be
read as the equivalent
of a Gaussion cube file. All these should be in Angstroms, not Bohr.
Here's how Jmol will read it:
void setupSurfaceInfo() {
volumetricOrigin.set((Point3f)surfaceInfo.get("volumetricOrigin"));
Vector3f[] v = (Vector3f[])surfaceInfo.get("volumetricVectors");
for (int i = 0; i < 3; i++)
volumetricVectors[i].set(v[i]);
int[] counts = (int[])surfaceInfo.get("voxelCounts");
for (int i = 0; i < 3; i++)
voxelCounts[i] = counts[i];
voxelData = (float[][][])surfaceInfo.get("voxelData");
precalculateVoxelData = true;
}
Here's how you set it up:
Hashtable info = (Hashtable)viewer.getModelAuxiliaryInfo(modelIndex);
info.put("volumetricOrigin",....);
info.put("volumetricVectors",...);
etc.
then
viewer.script("isosurface \"\" ")
which tells Jmol to render the isosurface with no external file.
The voxel data are read
for (int x = 0; x < XDim; x++)
for (int y = 0; y < YDim; y++)
for (int z = 0; z < ZDim; z++)
Jmol can read two data sets and map one onto the other, or it can read
one and deliver a planar slice, or it can read one and apply that data
to a user-provided function (very preliminary -- works just for
JavaScript/web interface right now).
So keep us informed and let me help you.
Bob Hanson
>Egon
>
>
>
-------------------------------------------------------------------------
Take Surveys. Earn Cash. Influence the Future of IT
Join SourceForge.net's Techsay panel and you'll get the chance to share your
opinions on IT & business topics through brief surveys -- and earn cash
http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV
_______________________________________________
Jmol-developers mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-developers
