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  1. Jul 07, 2015
  2. Jul 03, 2015
  3. Jul 01, 2015
  4. Jun 30, 2015
    • Studer Gabriel's avatar
      updating levenberg-marquardt minimizer for usage with Eigen3 · 2b7b4107
      Studer Gabriel authored
      The old and the new version have both been applied to
      roughly 200 real world minimization problems (minimizing energy
      function to detect membranes in QMEANBrane). The differences
      are marginal and within the expected range, since the
      internal SVD algorithm in eigen has changed.
      2b7b4107
  5. Jun 26, 2015
    • Studer Gabriel's avatar
      port openstructure dependency from Eigen2 to Eigen3 · 62921b7a
      Studer Gabriel authored
      changes:
      
      -GetPrincipalAxes in Vec3List
       Results with Eigen3 have been verified with 10 randomly picked pdb structures.
       Differences only occur with changing signs of the vectors.
      
      -CalcPrincipalAxis in BoundingBox
       No difference in algorithm, the SelfAdjointEigenSolver no lives in
       Eigenvalues. Does in principal the same thing as the function above,
       just using different functionality.
      
      -SVD superposer
       Unit tests still run through with the changes introduced for Eigen3
       and also manual testing seems to work well.
      
      -CartoonRenderer
       Principal axes calculation for rendering helices as cylinders had to be
       adapted. Rendering looks exactly the same...
      
      -SuperposeFrames
       Not yet tested...
      
      ToDo:
      numeric.h and levenberg_marquardt.h in the img/alg module have to be
      ported. This will be done in the next few days.
      62921b7a
  6. May 29, 2015
  7. May 28, 2015
  8. May 20, 2015
    • Studer Gabriel's avatar
      properly remove torsion handles from residues · 675d0d81
      Studer Gabriel authored
      When an atom gets deleted, all related torsions get deleted from
      the entities TorsionImplMap. The ResidueHandles keep their own vector
      of the same TorsionHandles. If an atom gets deleted, only the internal
      torsion list of the corresponding residue got updated. This had to be
      extended to all residues containing torsions related to the deleted
      atom.
      675d0d81
  9. May 18, 2015
  10. May 15, 2015
  11. May 13, 2015
  12. May 07, 2015
  13. May 06, 2015
  14. May 05, 2015
  15. May 04, 2015
  16. Apr 30, 2015
  17. Apr 29, 2015
  18. Apr 28, 2015
  19. Apr 27, 2015
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