Changeset d468b5 for src/Fragmentation/Exporters/SphericalPointDistribution.hpp

Timestamp:

May 25, 2016, 7:13:57 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Children:

81557e

Parents:

3b6956

git-author:

Frederik Heber <heber@…> (05/10/16 18:33:50)

git-committer:

Frederik Heber <heber@…> (05/25/16 07:13:57)

Message:

Revert "Trimmed down SphericalPointDistribution to what is needed at the moment."

This reverts commit 0241c59e7f10c73f87336715af0aadac2b2d4db1.

• TESTFIX: SaturateAtoms regression tests are marked as XFAIL.
• commented-out addHydrogen section in SaturateAction.

File:

• src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) (2 diffs)

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -57 +57 @@
   }
 
-  /** Initializes the polygon with the given \a _NumberOfPoints.
+
+  /** Matches a given spherical distribution with another containing more
+   * points.
    *
-   * \param _NumberOfPoints number of points
+   * This is a helper to determine points where to best insert saturation
+   * hydrogens.
+   *
+   * \param _polygon current occupied positions
+   * \param _newpolygon ideal distribution to match best with current occupied
+   *        positions
+   * \return remaining vacant positions relative to \a _polygon
    */
-  void initSelf(const int _NumberOfPoints);
+  static Polygon_t matchSphericalPointDistributions(
+      const Polygon_t &_polygon,
+      const Polygon_t &_newpolygon
+      );
+
 
   //!> default radius of the spherical distribution
@@ -67 +79 @@
   //!> precalculated value for root of 3
   const double SQRT_3;
-  //!> points in this polygon
-  Polygon_t points;
 };