 Kei Kebreau
|
15014666c6
Fix add_ligands.m to use CdSe clusters generated by generate_cdse.m.
|
5 years ago |
|
Kei Kebreau
|
2eda3714c4
Remove obsolete plane equation scripts.
|
5 years ago |
|
Kei Kebreau
|
5254c00bc8
Add new template molecules.
|
5 years ago |
|
Kei Kebreau
|
3e9b93b7e0
Relicense project to GPL version 3 or later where applicable.
|
5 years ago |
|
Kei Kebreau
|
5c3f61b5d6
Add cluster generation script.
|
5 years ago |
|
Kei Kebreau
|
71eb4fa60f
Use quaternion package from Octave Forge.
|
5 years ago |
|
Kei Kebreau
|
2c0f6db2c6
Add example molecules, the Maxima programs used to generate the plane
|
5 years ago |
|
Kei Kebreau
|
b8546f3b27
Factor out quaternion-related code to a separate file.
|
5 years ago |
|
Kei Kebreau
|
2208cdb882
Small updates to graph_potential.m.
|
6 years ago |
|
Kei Kebreau
|
ff01e9ffe3
Add process_log.m.
|
6 years ago |
|
Kei Kebreau
|
768dfa76e8
Rename potential_grid.m to graph_potential.m.
|
6 years ago |
|
Kei Kebreau
|
37da6ff2a2
Major update to potential_grid.m.
|
6 years ago |
|
Kei Kebreau
|
72c73ef49b
Add potential_grid.m.
|
6 years ago |
|
Kei Kebreau
|
3822ad3799
Add message dialog on error.
|
6 years ago |
|
Kei Kebreau
|
961f91f09a
Update README.md.
|
6 years ago |
|
Kei Kebreau
|
ca023b4dd7
Fix execution of calc_hydroxl_dist.m.
|
6 years ago |
|
Kei Kebreau
|
f393d0d96e
Speed improvements for add_ligands.m.
|
6 years ago |
|
Kei Kebreau
|
d55f802dde
With the new metric, face data is no longer necessary. Remove face data code.
|
6 years ago |
|
Kei Kebreau
|
e4680015e5
Rename calc-hydroxl-dist.m to calc_hydroxl_dist.m.
|
6 years ago |
|
Kei Kebreau
|
87d14c0ecb
Tiny micro-optimization in main for loop.
|
6 years ago |
|
Kei Kebreau
|
f77fee56d1
Rename add_ligands.m, with small changes.
|
6 years ago |
|
Kei Kebreau
|
6dc5c62078
Small adjustment for Windows.
|
6 years ago |
|
Kei Kebreau
|
d789491234
Increase precision in calculation output.
|
6 years ago |
|
Kei Kebreau
|
686803dc18
Update calculation script with face discrimination and a new fitness metric.
|
6 years ago |
|
Kei Kebreau
|
17cf325586
Add faces after coordinates.
|
6 years ago |
|
Kei Kebreau
|
4da7ffc230
Output csv is now vertically aligned, plus small optimizations.
|
6 years ago |
|
Kei Kebreau
|
f1107e6540
Small fixes and adjustments.
|
6 years ago |
|
Kei Kebreau
|
65776a14af
Remove tic/toc pair from add-ligands.m.
|
6 years ago |
|
Kei Kebreau
|
077313ac87
Update with some optimizations.
|
6 years ago |
|
Kei Kebreau
|
b922d3fe40
Add distance calculation script.
|
6 years ago |
