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  1. Dec 10, 2024
  2. Aug 19, 2024
  3. Jul 26, 2024
  4. Jul 15, 2024
  5. Jul 12, 2024
  6. Jul 09, 2024
  7. Jun 27, 2024
  8. Jun 20, 2024
    • Studer Gabriel's avatar
      SCHWED-6339: segfault for editor.Connect for large polymers · 3ca3055c
      Studer Gabriel authored
      The trace directionality for the internal coordinate system was
      established in a recursive fashion. This likely caused filling up
      stack memory for very large polymers with large recursive depth.
      The fix implements the same functionality in a non-recursive
      fashion.
      3ca3055c
  9. Apr 05, 2024
    • Studer Gabriel's avatar
      disable numpy support in C++ layer · 728ad1c9
      Studer Gabriel authored
      Numpy support in C++ enabled features at two points:
      Efficient way of setting positions in entity handles or setting meshes
      in gfx.PrimList.
      
      Support for newer numpy versions would've required an effort to implement.
      As far as I know, no one uses these features (fingers crossed) so let's just
      dump numpy alltogether to simplify the build system.
      728ad1c9
  10. Feb 16, 2024
    • Studer Gabriel's avatar
      make removing atoms fast again · f04f0859
      Studer Gabriel authored
      Removing atoms from huge structures was observed to be super slow.
      Reason was the removal from the spatial organizer which helps to find atoms
      based on spatial proximity. The organizer is organized in buckets which
      occupy a certain volume in space. Removing an element meant to iterate over
      all buckets and all their items until the atom is found. However, we know
      the position of the atom and thus can pinpoint the bucket in which its
      expected to be. The SpatialOrganizer::Remove was therefore overloaded with
      a version that accepts a position as hint in which bucket to look.
      If the atom is there, delete and return. If not, call Remove without position
      hint.
      f04f0859
  11. Feb 05, 2024
  12. Jan 05, 2024
  13. Jan 04, 2024
  14. Jan 02, 2024
  15. Dec 21, 2023
    • Studer Gabriel's avatar
      mmcif writer: resolve linking errors for certain usages of ChemClass · cf0bc6a1
      Studer Gabriel authored
      Assignment of ChemClass values happens inside the ChemClass definition
      in the header file. Let's say you're using something like:
      ChemClass::WATER. If this is resolved at compile time, you won't have
      any problem. If not, the linker searches for it in the mol shared object
      file. BUT ITS NOT THERE. The hope is that defining the types as an
      enum inside the ChemClass definition helps.
      cf0bc6a1
  16. Dec 07, 2023
  17. Nov 22, 2023
    • Studer Gabriel's avatar
      Disable unit test for internal coordinates edge case · ea80f566
      Studer Gabriel authored
      This unit test has been observed to fail (EXTREMELY RARELY)
      It tests the edge case of 3 atoms that are all on a line.
      From an external coordinate system perspective, the dihedral
      is not defined in this case.
      From an internal coordinate perspective this should not matter.
      The last line is the failing line. The expected behaviour is
      that a rotation of x around t1 (The "linear" dihedral) should
      propagate and affect t2 accordingly. Observed failure:
      difference{4} between s.t2.GetAngle(){-2.3561945} and Real(3.14159265358979323846/4){0.785398185} exceeds 0.0001%
      
      In the meantime we propose to use internal coordinates with caution and
      open a task in JIRA for someone brave enough to deep dive into the code.
    • Studer Gabriel's avatar
      Revert "avoid atan2(0.0, 0.0) in Dihedral::SetAngleICS" · ac156a04
      Studer Gabriel authored
      This reverts commit 9153648f.
      
      The intention of this commit was to fix potential issues when operating on a
      dihedral connecting 4 atoms where at least 3 atoms are exactly on a line.
      Dihedrals are ill defined in this case but "expected behaviour"
      (whatever that means) is tested as a unit test.
      A fail was observed in two cases. First case that triggered commit
      9153648f, second case that showed that the
      problem is not solved. Therefore reverting to original state in order to find
      different solution.
      ac156a04
    • Studer Gabriel's avatar
  18. Jul 27, 2023
  19. Jul 26, 2023
  20. Jul 10, 2023
  21. Jul 07, 2023
  22. Jul 06, 2023
  23. May 30, 2023
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