Changeset 972412 for src/Fragmentation

Timestamp:

Aug 20, 2014, 1:03:21 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

97dff0

Parents:

97d6ab

git-author:

Frederik Heber <heber@…> (05/29/14 11:29:03)

git-committer:

Frederik Heber <heber@…> (08/20/14 13:03:21)

Message:

Added matchSphericalPointDistributions() to SphericalPointDistribution.

• so far we do nothing.

File:

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

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -57 +57 @@
   }
 
+  /** Matches a given spherical distribution with another containing more
+   * 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
+   */
+  static Polygon_t matchSphericalPointDistributions(
+      const Polygon_t &_polygon,
+      const Polygon_t &_newpolygon
+      );
+
+
   //!> default radius of the spherical distribution
   const double Bondlength;
@@ -62 +79 @@
   const double SQRT_3;
 };
+
+SphericalPointDistribution::Polygon_t
+SphericalPointDistribution::matchSphericalPointDistributions(
+    const SphericalPointDistribution::Polygon_t &_polygon,
+    const SphericalPointDistribution::Polygon_t &_newpolygon
+    )
+{
+  SphericalPointDistribution::Polygon_t remainingpolygon = _newpolygon;
+
+  return remainingpolygon;
+}
 
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