1. 02 Jun, 2020 1 commit
    • Sebastian Jennen's avatar
      Specified that rDock was developed at RiboTargets · 346162f6
      Sebastian Jennen authored
      That occurence of rDock was wrongly generalized to |Dock| (so it can be
      rDock or RxDock depending on the value of the replacement text).
      
      Thanks to Sergio Ruiz Carmona <[email protected]> for
      spotting this mistake and reporting it.
      
      Also changed one wrong occurence of rDock in the User guide to |Dock|,
      where we link to download links for RxDock.
      346162f6
  2. 01 Jun, 2020 1 commit
  3. 24 May, 2020 4 commits
  4. 03 May, 2020 1 commit
  5. 29 Mar, 2020 1 commit
  6. 24 Mar, 2020 1 commit
  7. 20 Mar, 2020 1 commit
  8. 18 Feb, 2020 1 commit
  9. 15 Feb, 2020 1 commit
  10. 30 Jan, 2020 1 commit
    • Vedran Miletić's avatar
      Rebranded from rDock to RxDock · ec263cd9
      Vedran Miletić authored
      Updated logos and documentation accordingly. Versioning changes:
      - Removed EXEVERSION which was wrong anyway since we haven't used
        CVS $Id$ values since forking.
      - Removed IDS_BUILD which we didn't use and it ain't going to work in
        the future if we want to support reproducible builds.
      - Restarted versioning from 0.1.0 since the plan is to use semantic
        versioning from now on. Removed separate include/VERSION and
        integrated into RbtResources.h which will eventually be generated
        by Meson at build time.
      ec263cd9
  11. 29 Jan, 2020 1 commit
  12. 25 Jan, 2020 1 commit
  13. 16 Jan, 2020 1 commit
    • Vedran Miletić's avatar
      Ported sdrmsd and sdtether to Python 3 and Open Babel 3 · 4d2dc33f
      Vedran Miletić authored
      Cleaned up inconsistent use of tabs and spaces and replaced old style
      string formatting (%) with new style (.format()).
      
      Open Babel 3 puts pybabel module inside openbabel, so import has been
      changed to try that first and fall back to 2.x style import if the first
      import fails.
      4d2dc33f
  14. 14 Jan, 2020 1 commit
  15. 12 Jan, 2020 1 commit
  16. 11 Jan, 2020 1 commit
  17. 31 Dec, 2019 1 commit
    • Vedran Miletić's avatar
      Implemented the real grid using Eigen Tensor · e315610d
      Vedran Miletić authored
      To make the change less distruptive, RowMajor order is still used, but
      the array indexing is now from 0 instead of 1, which simplifies the
      code quite a bit. Built-in Eigen functions are used where possible.
      e315610d
  18. 26 Dec, 2019 1 commit
    • Vedran Miletić's avatar
      Replaced Nelder-Mead implemenation · d9cfe299
      Vedran Miletić authored
      Nelder-Mead implementation used previously was previously built on top
      of TNT. Since the usage of TNT was replaced by Eigen, it's reasonable
      to use Eigen for Nelder-Mead as well. Thanks for the implementation
      guidance go to Matthieu Brucher: http://blog.audio-tk.com/
      
      Partial credit goes to Dominik Kinkela <[email protected]> for
      the experimentation regarding the implementation approach.
      d9cfe299
  19. 24 Dec, 2019 1 commit
  20. 17 Dec, 2019 1 commit
  21. 05 Dec, 2019 1 commit
    • Vedran Miletić's avatar
      Fix some alerts reported by LGTM · 505084a7
      Vedran Miletić authored
      - missing include guards
      - new without delete
      - declared variable hides function parameter
      - unsigned comparison with zero
      - dangerous/obsolete function asctime replaced with std::put_time
      505084a7
  22. 02 Dec, 2019 4 commits
  23. 24 Nov, 2019 3 commits
  24. 23 Nov, 2019 3 commits
  25. 15 Nov, 2019 2 commits
  26. 14 Nov, 2019 2 commits
  27. 13 Nov, 2019 2 commits