New developments in code, documentation and website are reported here.
Added all the Laguerre and Legendre functions needed
to build Hidrogen based atomic orbitals up to 5g, in
xyz coordinates. Successfully tested dotted models of
s,p,d,f,g Hydrogen based orbitals up to 5g. Found good
algorithms to build surface models of orbitals. Wrote
a first version of dialog Orbital->Create. Fixed two bugs
on importing, exporting clusters, groups to XML files.
What is new:
- Added all the data needed to describe Hdrogen
based orbitals lower than h to gamgi_chem_orbital.c.
- Completed a first version for the Hydrogen-based orbitals interface.
- I am planning to implement a tetra-cubes algorithm (a variation
of marching cubes) to polygonize orbital representations in Gamgi.
According to Wikipedia, a patent
on marching cubes was issued in 1987 and expired in 2005.
- Started creating dialog Orbital->Create.
- Implemented the nine g orbitals. They seem to be working fine.
- Completed the conversion from radius,tetha,phi
to x,y,z coordinates for all g orbitals.
- Verified (again) the conversion from radius,theta,phi
to x,y,z coordinates for all p, d, f orbitals.
- Eliminated uneeded cluster->dots and solved a bug which prevented
cluster Voronoi seeds from being exported and imported from file.
- Fixed a bug in expat import/export code: unlike Groups, Clusters were
not properly labeled as containers (the default) or polytopes, so polytope
data was missing parameters when exported / imported.
- Hydrogen-based atomic orbitals are working fine, for s, p, d, f
orbitals, currently represented only as dot clouds.
What is next:
- Rewrite the About dialog, in the notebook form, to
include pages for Developers, Contributors, Supporters.
- Add a task id to operactions involving multiple scans to
guarantee that there is no flag corruption when bonds are
created between different molecules.
- Add a bond angle, which is useful to control double bonds
in solid mode.
- Write tutorials about crystalographic and atomic Plane,Direction usage.
- Implement dynamic text objects, to measure distances,
angles, etc. on real time.