Code

Fix 116#117

Code

Merged

chryswoods merged 13 commits intodevelOpenBioSim/sire:develfrom fix_116OpenBioSim/sire:fix_116Copy head branch name to clipboardOct 23, 2023

+3,916-145

Commits

Commits on Oct 11, 2023

• Made sure that constraints are equal for the same types of molecule, by comparing

  Show description for 0ee2dce
  chryswoods

  committed
  0ee2dce

  Copy full SHA for 0ee2dce

• Catch rare edge case

  chryswoods

  committed
  46dc7af

  Copy full SHA for 46dc7af

• Noticed that OpenMM minimisation can now trigger a "different exclusions"

  Show description for 4901417
  chryswoods

  committed
  4901417

  Copy full SHA for 4901417

Commits on Oct 16, 2023

• Moving minimisation into SireOpenMM so that we have more control over the minimisation

  Show description for a896b53
  chryswoods

  committed
  a896b53

  Copy full SHA for a896b53

• Fully integrated the minimisation code with sire, including properly reporting via

  Show description for c0f6329
  chryswoods

  committed
  c0f6329

  Copy full SHA for c0f6329

Commits on Oct 17, 2023

• Added a test of the new minimiser.

  Show description for 8340e4d
  chryswoods

  committed
  8340e4d

  Copy full SHA for 8340e4d

• Fixed regression caused by the removal of constraints from water molecules

  Show description for 586f4ce
  chryswoods

  committed
  586f4ce

  Copy full SHA for 586f4ce

• Fix for new MacOS / RDKit / C++17 compile failure

  Show description for 1a016fc
  chryswoods

  committed
  1a016fc

  Copy full SHA for 1a016fc

Commits on Oct 18, 2023

• Changes to fix all of the flake8 complaints. The new API is now fully

  Show description for 3aec6f6
  chryswoods

  committed
  3aec6f6

  Copy full SHA for 3aec6f6

Commits on Oct 19, 2023

• Fixed the broken changes I made when I fixed the flake8 errors. My mistake

  Show description for cba2319
  chryswoods

  committed
  cba2319

  Copy full SHA for cba2319

• Added an explicit wrapper for boost::shared_ptr<RDKit::RO_MOL>.

  Show description for 1fdc059
  chryswoods

  committed
  1fdc059

  Copy full SHA for 1fdc059

Commits on Oct 20, 2023

• Cleaned up the boost::python wrapper fix, and also fixed the problem of dynamics/minimisation

  Show description for 779fe32
  chryswoods

  committed
  779fe32

  Copy full SHA for 779fe32

• Updated the changelog

  chryswoods

  committed
  c082b42

  Copy full SHA for c082b42