New developments in code, documentation and website are reported here.
Implemented Orbital->Copy, Orbital->Link, Orbital->Remove dialogs.
Improved interface for Orbital->Create and all Object->Copy dialogs.
Added Help->Current and Help->Topic documentation for dialogs
Orbital->Create, Orbital->Copy, Orbital->Link, Orbital->Remove.
What is new:
- Improved readability in all Object->Copy dialogs.
- Added documentation for Orbital->Create, Orbital->Copy,
Orbital->Link and Orbital->Remove.
- Upgraded Help->Current and Help->Topic to allocate
Orbital->Create, Orbital->Copy, Orbital->Link, Orbital->Remove.
- Synced gamgi and gamgi_exp trees.
- Orbital->Link is now working fine (lists of orbitals not implemented yet).
- Fixed a glitch in all link_object.html files, resulting in a GAMGI
error message when the Help sub-system tried to open one of these files.
- Orbital->Copy is now working fine (lists of orbitals not implemented yet).
- Orbital->Remove is now working fine (lists of orbitals not implemented yet).
- Started building the dialogs Orbital->Copy, Orbital->Link,
and Orbital->Remove.
- The Octants layout, in the Orbital->Create dialog, is much more
intuitive now.
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.
All the Hydrogen based orbitals from 1s to 6h are now working fine in GAMGI,
as clouds of dots above a given density. Default values for threshold
density, number of points and sampling radius were extensively studied
for all orbitals, to guarantee scientific correctness and optimal
visual representations. Solid representations of these orbitals
and complex charge descriptions of molecules and crystals, obtained
from ab-initio calculations done with other computer packages,
are planned to go next.
What is new:
- Synced gamgi/ (with GtkGLExt) and gamgi_exp/ (with GLX) versions.
- Filtering volume octants are now working fine for H orbitals.
- Completed search for best default values for H based orbitals.
Default density is 1E-6, which is needed to show all regions in 6s
orbitals. Points is 50000 x n, which is a reasonable compromise.
Default radius is calculated scanning from the last maximum in f2r2
radial density, plus a 2.0 minimum length, until the maximum density
(searching on theta, phi) becomes lower than the default density.
- Improved, redesigned the Orbital->Create dialog.
- H orbitals are now working fine in Gamgi. Looking
now for the best default values.
- Added all the code needed to build and render H orbitals.
- Optimized H orbital code for speed.
- For all Hydrogen based orbitals from n = 1 to 6,
calculated the distances for radial polinomia maxima.
- For all Hydrogen based orbitals from n = 1 to 6,
calculated the distances for radial polinomia zeros.
- Orbital objects can now be created, scaled (around the current
center), moved, rotated, as any other Gamgi object.
- Completed the dialog Orbital->Create to build Hydrogen based
orbitals.
- Wrote the graphic engine code to render Hydrogen based orbitals
in dotted mode.
- Added and tested the s, p, d, f, g, h Hydrogen based
orbitals for n = 6, in cartesian x,y,z coordinates.
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.
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.