Changeset 2390e6 for src/Fragmentation/Exporters/SphericalPointDistribution.hpp

Timestamp:

Apr 28, 2021, 10:02:49 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

e0e77e

Parents:

87c1cc

git-author:

Frederik Heber <frederik.heber@…> (04/17/21 09:41:33)

git-committer:

Frederik Heber <frederik.heber@…> (04/28/21 22:02:49)

Message:

SaturateAction may use outer shell information.

• when considering the outer shell, then we look at both occupied and unoccupied orbitals. The ideal polygon will be created for the number of all orbitals, but only the unoccupied will be allowed to be taken by either present bonds or saturation hydrogens.
• SphericalPointDistribution allows to occupy less than present points.
• I have tested this manually by adding oxygen, saturation, adding carbon, saturating again, then turning oxygen into nitrogen and saturating. Results were always exactly as hoped for.
• DOCU: Added note to action in userguide.

File:

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

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -87 +87 @@
    *
    * \param _polygon already filled places to match
-   * \param _N desired total number fo points
-   */
-  Polygon_t getRemainingPoints(const WeightedPolygon_t &_polygon, const int _N);
+   * \param _num_spots number of nodes in the polyhedra (e.g., number of orbitals in outer shell)
+   * \param _num_spots_available nodes available (e.g., number of orbitals not fully occupied)
+   */
+  Polygon_t getRemainingPoints(
+      const WeightedPolygon_t &_polygon,
+      const int _num_spots,
+      const int _num_spots_available);
 
   //!> default radius of the spherical distribution