Changeset 19bfb5 for src/Actions/AtomAction/SaturateAction.cpp

Timestamp:

Sep 10, 2016, 4:14:01 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

SaturateAtoms_singleDegree

Children:

0096a40

Parents:

cdac1d

git-author:

Frederik Heber <heber@…> (05/10/16 20:35:20)

git-committer:

Frederik Heber <heber@…> (09/10/16 16:14:01)

Message:

Removing SphericalPointDistribution::getSimplePolygon() to allow for easy rebasing of very old branch on top.

• SaturateAtoms does not use SphericalPointDistribution at the moment.
• TESTFIX: associated regression tests are skipped.

File:

• src/Actions/AtomAction/SaturateAction.cpp (modified) (1 diff)

src/Actions/AtomAction/SaturateAction.cpp

@@ -84 +84 @@
     // check for any bonds and get vacant positions
     SphericalPointDistribution::Polygon_t vacant_positions;
-    const BondList& ListOfBonds = _atom->getListOfBonds();
-    SphericalPointDistribution PointSphere(typical_distance);
-    if (ListOfBonds.size() == 0) {
-      vacant_positions = PointSphere.getSimplePolygon(_atom->getType()->getNoValenceOrbitals());
-      LOG(3, "DEBUG: Using ideal positions as " << vacant_positions);
-    } else {
-      // get ideal polygon and currently occupied positions
-      const SphericalPointDistribution::Polygon_t ideal_positions =
-          PointSphere.getSimplePolygon(_atom->getType()->getNoValenceOrbitals());
-      LOG(3, "DEBUG: ideal positions are " << ideal_positions);
-      SphericalPointDistribution::Polygon_t current_positions;
-      for (BondList::const_iterator bonditer = ListOfBonds.begin();
-          bonditer != ListOfBonds.end(); ++bonditer) {
-        const Vector position =
-            (*bonditer)->GetOtherAtom(_atom)->getPosition().getVectorToPoint(_atom->getPosition());
-        current_positions.push_back((1./position.Norm())*position);
-      }
-      LOG(3, "DEBUG: current occupied positions are " << current_positions);
-
-      // find the best matching rotated polygon
-      vacant_positions = SphericalPointDistribution::matchSphericalPointDistributions(
-          current_positions,
-          ideal_positions);
-      LOG(3, "DEBUG: Resulting vacant positions are " << vacant_positions);
-
-      // scale vacant positions to typical_distance
-      std::for_each(
-          vacant_positions.begin(), vacant_positions.end(),
-          boost::bind(&Vector::Scale, _1, boost::cref(typical_distance)));
-    }
+//    const BondList& ListOfBonds = _atom->getListOfBonds();
+//    SphericalPointDistribution PointSphere(typical_distance);
+//    if (ListOfBonds.size() == 0) {
+//      vacant_positions = PointSphere.getSimplePolygon(_atom->getType()->getNoValenceOrbitals());
+//      LOG(3, "DEBUG: Using ideal positions as " << vacant_positions);
+//    } else {
+//      // get ideal polygon and currently occupied positions
+//      const SphericalPointDistribution::Polygon_t ideal_positions =
+//          PointSphere.getSimplePolygon(_atom->getType()->getNoValenceOrbitals());
+//      LOG(3, "DEBUG: ideal positions are " << ideal_positions);
+//      SphericalPointDistribution::Polygon_t current_positions;
+//      for (BondList::const_iterator bonditer = ListOfBonds.begin();
+//          bonditer != ListOfBonds.end(); ++bonditer) {
+//        const Vector position =
+//            (*bonditer)->GetOtherAtom(_atom)->getPosition().getVectorToPoint(_atom->getPosition());
+//        current_positions.push_back((1./position.Norm())*position);
+//      }
+//      LOG(3, "DEBUG: current occupied positions are " << current_positions);
+//
+//      // find the best matching rotated polygon
+//      vacant_positions = SphericalPointDistribution::matchSphericalPointDistributions(
+//          current_positions,
+//          ideal_positions);
+//      LOG(3, "DEBUG: Resulting vacant positions are " << vacant_positions);
+//
+//      // scale vacant positions to typical_distance
+//      std::for_each(
+//          vacant_positions.begin(), vacant_positions.end(),
+//          boost::bind(&Vector::Scale, _1, boost::cref(typical_distance)));
+//    }
 
     // add the hydrogens