 Kei Kebreau
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15014666c6
Fix add_ligands.m to use CdSe clusters generated by generate_cdse.m.
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%!s(int64=5) %!d(string=hai) anos |
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Kei Kebreau
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2eda3714c4
Remove obsolete plane equation scripts.
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%!s(int64=5) %!d(string=hai) anos |
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Kei Kebreau
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5254c00bc8
Add new template molecules.
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%!s(int64=5) %!d(string=hai) anos |
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Kei Kebreau
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3e9b93b7e0
Relicense project to GPL version 3 or later where applicable.
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%!s(int64=5) %!d(string=hai) anos |
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Kei Kebreau
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5c3f61b5d6
Add cluster generation script.
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%!s(int64=5) %!d(string=hai) anos |
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Kei Kebreau
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71eb4fa60f
Use quaternion package from Octave Forge.
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%!s(int64=5) %!d(string=hai) anos |
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Kei Kebreau
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2c0f6db2c6
Add example molecules, the Maxima programs used to generate the plane
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%!s(int64=5) %!d(string=hai) anos |
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Kei Kebreau
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b8546f3b27
Factor out quaternion-related code to a separate file.
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%!s(int64=5) %!d(string=hai) anos |
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Kei Kebreau
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2208cdb882
Small updates to graph_potential.m.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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ff01e9ffe3
Add process_log.m.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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768dfa76e8
Rename potential_grid.m to graph_potential.m.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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37da6ff2a2
Major update to potential_grid.m.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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72c73ef49b
Add potential_grid.m.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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3822ad3799
Add message dialog on error.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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961f91f09a
Update README.md.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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ca023b4dd7
Fix execution of calc_hydroxl_dist.m.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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f393d0d96e
Speed improvements for add_ligands.m.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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d55f802dde
With the new metric, face data is no longer necessary. Remove face data code.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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e4680015e5
Rename calc-hydroxl-dist.m to calc_hydroxl_dist.m.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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87d14c0ecb
Tiny micro-optimization in main for loop.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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f77fee56d1
Rename add_ligands.m, with small changes.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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6dc5c62078
Small adjustment for Windows.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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d789491234
Increase precision in calculation output.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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686803dc18
Update calculation script with face discrimination and a new fitness metric.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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17cf325586
Add faces after coordinates.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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4da7ffc230
Output csv is now vertically aligned, plus small optimizations.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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f1107e6540
Small fixes and adjustments.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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65776a14af
Remove tic/toc pair from add-ligands.m.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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077313ac87
Update with some optimizations.
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%!s(int64=6) %!d(string=hai) anos |
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Kei Kebreau
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b922d3fe40
Add distance calculation script.
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%!s(int64=6) %!d(string=hai) anos |
