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  1. Feb 22, 2013
  2. Jul 27, 2012
    • Ansgar Philippsen's avatar
      fixed transform py export · f26a1043
      Ansgar Philippsen authored
      f26a1043
    • Ansgar Philippsen's avatar
      EntityHandle interface change! Also refactored EntityImpl to use Transform handle transformations · 6fcf40d9
      Ansgar Philippsen authored
      the internal representation of a transformation for EntityImpl was changed from Mat4 to Transform
      in preparation for adding transformations to entity views; this impacts quite a few higher-level routines
      that used the transformation matrix, which now can use the more elegant Transform::Apply method instead;
      
      GetTransformationMatrix and IsTransformationIdentity methods in the EntityHandle interface are marked
      as deprecated; use GetTransform and HasTransform instead. In addition, there is a ClearTransform method
      which ensures that the internal has_transform flag gets set to false
      
      geom::Transform was extended to offer ApplyInverse, and matrix inversion exceptions are handled internally
      
      constructing a Vec3 from a Vec4 no longer throws a DivideByZero error when w is close to zero, instead it
      is silently assumed that this is not a true homogeneous coordinate conversion
      
      as an additional comment (and note to self), atom->GetPos always returns transformed positions; however,
      GetAltPos returns original positions, and original positions are also stored in the AtomGroup on the
      Impl level. Both the mol unit test as well as the PDB writer expect this behavior; the PDB writer applies
      the transform after calling GetAltPos. Commented code is in place now to change this behavior, i.e. have
      GetAltPos return transformed positions, making it consistent with GetPos, should this be desired.
      6fcf40d9
  3. Jun 11, 2012
  4. May 21, 2012
  5. Jul 19, 2011
    • Ansgar Philippsen's avatar
      added default query flag to mol.entity · 2d33935e
      Ansgar Philippsen authored
      For selections that do not explicitely state a QueryFlag option, a default
      query flag is used instead of 0. This is an extension to current behavior
      and should have zero impact on existing code.
      2d33935e
  6. Mar 31, 2011
    • Marco Biasini's avatar
      fix segfault for BZDNG-242 · 494f1635
      Marco Biasini authored
      The cause for this is actually a bug in Boost.Python that triggers when
      arg("arg")... is used in the export and the number of arg("") arguments
      doesn't match the number of argument of the function. When one then uses
      a wrong kwarg, the program crashes. I'll submit a bug report to the
      Boost.Python on this issue. I fear that there are many more cases in
      the pymod export where we are using arg("") as we did for the query.
      494f1635
    • Marco Biasini's avatar
      fix segfault for BZDNG-242 · 3146d41c
      Marco Biasini authored
      The cause for this is actually a bug in Boost.Python that triggers when
      arg("arg")... is used in the export and the number of arg("") arguments
      doesn't match the number of argument of the function. When one then uses
      a wrong kwarg, the program crashes. I'll submit a bug report to the
      Boost.Python on this issue. I fear that there are many more cases in
      the pymod export where we are using arg("") as we did for the query.
      3146d41c
  7. Feb 21, 2011
  8. Jan 17, 2011
  9. Dec 24, 2010
    • Marco Biasini's avatar
      improve IsValid of handle and view classes · a75bbdf7
      Marco Biasini authored
      Instead of only checking for the validity of the impl class, the view
      classes now also check if the view data is valid. This improves debugging in
      cases (when the trying to access, for example, an AtomView whose EntityView has
      been deleted.
      a75bbdf7
  10. Oct 30, 2010
  11. Jul 05, 2010
  12. Jun 21, 2010
  13. Jun 15, 2010
  14. Apr 22, 2010
  15. Apr 21, 2010
  16. Mar 12, 2010
  17. Mar 05, 2010
  18. Feb 26, 2010
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