Changeset e139180 for src/Fragmentation/Exporters/SaturatedFragment.hpp

Timestamp:

Aug 20, 2014, 1:04:08 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

d734ff

Parents:

0d5ca7

git-author:

Frederik Heber <heber@…> (06/04/14 11:22:49)

git-committer:

Frederik Heber <heber@…> (08/20/14 13:04:08)

Message:

Fixes to SaturatedFragment::saturateFragment().

• properly setting up the number of points and the "old" polygon.
• properly filling in the hydrogen atoms at the calculated places.
• We have the number of remaining bonds plus the rest. The rest is the valence minus the number of remaining bonds each weighted with its degree. This gives the right number of places to put hydrogens and fill up the valence.
• TESTS: Removed XFAIL from FragmentMolecule cycles regression test.

File:

• src/Fragmentation/Exporters/SaturatedFragment.hpp (modified) (1 diff)

src/Fragmentation/Exporters/SaturatedFragment.hpp

@@ -117 +117 @@
    * \param _distance scale factor to the distance (default 1.)
    * \param _father bond partner of \a _OwnerAtom that is replaced
+   * \return pointer to saturation hydrogen atom
    */
-  void setHydrogenReplacement(
+  const atom& setHydrogenReplacement(
       const atom * const _OwnerAtom,
       const Vector &_position,