Changeset d468b5 for src/Actions/AtomAction/SaturateAction.cpp

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

src/Actions/AtomAction/SaturateAction.cpp

@@ -77 +77 @@
         "ChangeElementAction::performCall() - mol is still NULL." );
 
-    // add the hydrogens
-    const Vector AtomsPosition = _atom->getPosition();
-    double typical_distance = _atom->getType()->getHBondDistance(0);
-    if (typical_distance == -1.)
-      typical_distance = 1.;
-    SphericalPointDistribution PointSphere(typical_distance);
-    PointSphere.initSelf(_atom->getType()->getNoValenceOrbitals());
-    for (SphericalPointDistribution::Polygon_t::const_iterator iter = PointSphere.points.begin();
-        iter != PointSphere.points.end(); ++iter) {
-      // for every Vector add a point relative to atom's position
-      atom * hydrogenAtom = World::getInstance().createAtom();
-      hydrogenAtom->setType(hydrogen);
-      hydrogenAtom->setPosition(AtomsPosition + *iter);
-      mol->AddAtom(hydrogenAtom);
-      // add bond
-      _atom->addBond(WorldTime::getTime(), hydrogenAtom);
-      // mark down for undo state
-      addedHydrogens.push_back(AtomicInfo(*(hydrogenAtom)));
-    }
+//    // add the hydrogens
+//    const Vector AtomsPosition = _atom->getPosition();
+//    double typical_distance = _atom->getType()->getHBondDistance(0);
+//    if (typical_distance == -1.)
+//      typical_distance = 1.;
+//    SphericalPointDistribution PointSphere(typical_distance);
+//    PointSphere.initSelf(_atom->getType()->getNoValenceOrbitals());
+//    for (SphericalPointDistribution::Polygon_t::const_iterator iter = PointSphere.points.begin();
+//        iter != PointSphere.points.end(); ++iter) {
+//      // for every Vector add a point relative to atom's position
+//      atom * hydrogenAtom = World::getInstance().createAtom();
+//      hydrogenAtom->setType(hydrogen);
+//      hydrogenAtom->setPosition(AtomsPosition + *iter);
+//      mol->AddAtom(hydrogenAtom);
+//      // add bond
+//      _atom->addBond(WorldTime::getTime(), hydrogenAtom);
+//      // mark down for undo state
+//      addedHydrogens.push_back(AtomicInfo(*(hydrogenAtom)));
+//    }
   }