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

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.cpp (modified) (3 diffs)

src/Fragmentation/Exporters/SphericalPointDistribution.cpp

@@ -882 +882 @@
 SphericalPointDistribution::getRemainingPoints(
     const WeightedPolygon_t &_polygon,
-    const int _N)
+    const int _num_spots,
+    const int _num_spots_available)
 {
   SphericalPointDistribution::Polygon_t remainingpoints;
 
   // initialze to given number of points
-  initSelf(_N);
+  initSelf(_num_spots);
   LOG(2, "INFO: Matching old polygon " << _polygon
       << " with new polygon " << points);
 
   // check whether any points will remain vacant
-  int RemainingPoints = _N;
+  int RemainingPoints = _num_spots_available;
   for (WeightedPolygon_t::const_iterator iter = _polygon.begin();
       iter != _polygon.end(); ++iter)
@@ -899 +900 @@
     return remainingpoints;
 
-  if (_N > 0) {
+  if (_num_spots_available > 0) {
     IndexList_t bestmatching = findBestMatching(_polygon);
     LOG(2, "INFO: Best matching is " << bestmatching);
@@ -1024 +1025 @@
     SphericalPointDistribution::Polygon_t remainingpoints =
         removeMatchingPoints(rotatednewSet);
+    // when less spots unoccupied than the ideal polygon has nodes, remove some
+    if (RemainingPoints < remainingpoints.size())
+      remainingpoints.resize(RemainingPoints);
     LOG(2, "INFO: Remaining points are " << remainingpoints);
     return remainingpoints;