Changeset 9782e20 for src

Timestamp:

Mar 16, 2024, 10:22:34 AM (20 months ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

19832d

Parents:

ad0929

git-author:

Frederik Heber <frederik.heber@…> (03/16/24 09:26:59)

git-committer:

Frederik Heber <frederik.heber@…> (03/16/24 10:22:34)

Message:

BondifyAction: added undo/redo.

• DOC: fixed small typo in Action's explanation.
• TEST: added regression test (also undo/redo).

Location:

src

Files:

• Actions/AtomAction/BondifyAction.cpp (modified) (12 diffs)
• Actions/AtomAction/BondifyAction.def (modified) (2 diffs)
• Actions/UndoRedoHelpers.cpp (modified) (1 diff)
• Actions/UndoRedoHelpers.hpp (modified) (1 diff)
• Bond/BondInfo.cpp (modified) (1 diff)
• Bond/BondInfo.hpp (modified) (1 diff)

src/Actions/AtomAction/BondifyAction.cpp

@@ -41 +41 @@
 
 #include "Actions/AtomAction/BondifyAction.hpp"
-//#include "Actions/UndoRedoHelpers.hpp"
+#include "Actions/UndoRedoHelpers.hpp"
 #include "Atom/atom.hpp"
+#include "Atom/AtomicInfo.hpp"
 #include "Bond/bond.hpp"
+#include "Bond/BondInfo.hpp"
 #include "Descriptors/AtomsWithinDistanceOfDescriptor.hpp"
 #include "Graph/BondGraph.hpp"
@@ -59 +61 @@
 
 typedef std::vector< std::pair<atom *, int> > candidates_t;
+
+const double MAX_DISTANCE = 5.0;
 
 static int getNumberOfHydrogenAtoms(
@@ -77 +81 @@
 {
   const std::vector< atom *> atoms_in_vicinity = World::getInstance().getAllAtoms(
-      AtomsWithinDistanceOf(5., Walker->getPosition()));
+      AtomsWithinDistanceOf(MAX_DISTANCE, Walker->getPosition()));
   candidates_t candidates;
   for (std::vector<atom *>::const_iterator iter = atoms_in_vicinity.begin();
@@ -88 +92 @@
     if (OtherWalker->IsBondedTo(Walker))
       continue;
-    double distance = OtherWalker->getPosition().distance(Walker->getPosition());
+    const double distance = OtherWalker->getPosition().distance(Walker->getPosition());
     range<double> typical_distance = BG.getMinMaxDistance(Walker, OtherWalker);
     if (typical_distance.isInRange(distance)) {
@@ -126 +130 @@
   all_candidates_t operator()(
       const int open_valence,
-      const std::multimap<int, atom*>& sorted_candidates) const
+      const num_hydrogens_atom_map_t& sorted_candidates) const
   {
     all_candidates_t all_candidates;
@@ -137 +141 @@
     */
    int remaining_valence = open_valence;
-   std::multimap<int, atom*>::const_iterator iter = sorted_candidates.begin();
+   num_hydrogens_atom_map_t::const_iterator iter = sorted_candidates.begin();
    candidates_hydrogens_to_remove_t candidate_set;
    exploreCandidateSetRecursively(
@@ -229 +233 @@
 
   if (open_valence <= 0) {
-    STATUS("Nothing selected, we need some unoccupied valence orbitals to have something to work on.");
+    STATUS("Nothing to do. Atom is saturated already, we need some unoccupied valence orbitals to have something to work on.");
     return Action::success;
   }
@@ -238 +242 @@
 
   /** We revert the map's key and values, as we want the entries
-   * sorted by the valence.
+   * sorted by the number of hydrogens.
    */
   std::multimap<int, atom*> sorted_candidates;
@@ -273 +277 @@
 
   // execute that
+  std::vector<AtomicInfo> removedHydrogens;
+  std::vector<BondInfo> addedBonds;
   int removed_hydrogens = 0;
   int added_bonds = 0;
@@ -306 +312 @@
       LOG(2, "DEBUG: Removing hydrogen at distance " << removeiter->first
           << " to Walker at " << Walker->getPosition());
+      removedHydrogens.push_back(AtomicInfo(*removeiter->second));
       world.destroyAtom(removeiter->second);
       removeiter->second = NULL;
@@ -314 +321 @@
     // add the bond
     bond::ptr new_bond = Walker->addBond(other_walker);
+    addedBonds.push_back(BondInfo(new_bond));
     new_bond->setDegree(num_hydrogens);
     ++added_bonds;
@@ -325 +333 @@
       << added_bonds << " new bonds.");
 
-  return Action::success;
-//  return ActionState::ptr(new AtomBondifyState(addedHydrogens, params));
+  return ActionState::ptr(new AtomBondifyState(removedHydrogens, addedBonds, params));
 }
 
 ActionState::ptr AtomBondifyAction::performUndo(ActionState::ptr _state) {
-//  AtomBondifyState *state = assert_cast<AtomBondifyState*>(_state.get());
-
-  // remove all added hydrogen atoms
-//  RemoveAtomsFromAtomicInfo(state->addedHydrogens);
-
-//  return ActionState::ptr(_state);
-  return Action::success;
+  AtomBondifyState *state = assert_cast<AtomBondifyState*>(_state.get());
+
+  AddAtomsFromAtomicInfo(state->removedHydrogens);
+  RemoveBondsFromBondInfo(state->addedBonds);
+
+  return ActionState::ptr(_state);
 }
 
 ActionState::ptr AtomBondifyAction::performRedo(ActionState::ptr _state){
-//  AtomBondifyState *state = assert_cast<AtomBondifyState*>(_state.get());
-
-  // re-add all added hydrogen atoms
-//  AddAtomsFromAtomicInfo(state->addedHydrogens);
-
-//  return ActionState::ptr(_state);
-  return Action::success;
+  AtomBondifyState *state = assert_cast<AtomBondifyState*>(_state.get());
+
+  RemoveAtomsFromAtomicInfo(state->removedHydrogens);
+  AddBondsFromBondInfo(state->addedBonds);
+
+  return ActionState::ptr(_state);
 }
 
 bool AtomBondifyAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool AtomBondifyAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */

src/Actions/AtomAction/BondifyAction.def

@@ -8 +8 @@
 // all includes and forward declarations necessary for non-integral types below
 #include "Atom/AtomicInfo.hpp"
+#include "Bond/BondInfo.hpp"
 #include "Parameters/Validators/DummyValidator.hpp"
 
@@ -21 +22 @@
 (DummyValidator<unsigned int>())
 
-#define statetypes (std::vector<AtomicInfo>)
-#define statereferences (addedHydrogens)
+#define statetypes (std::vector<AtomicInfo>)(std::vector<BondInfo>)
+#define statereferences (removedHydrogens)(addedBonds)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS

src/Actions/UndoRedoHelpers.cpp

@@ -144 +144 @@
   return status;
 }
+
+bool MoleCuilder::RemoveBondsFromBondInfo(const std::vector< BondInfo > &bonds)
+{
+  bool status = true;
+  std::vector< BondInfo >::const_iterator iter = bonds.begin();
+  for(;iter != bonds.end(); ++iter) {
+    if (!(*iter).RemoveBond()) {
+      status = false;
+      break;
+    }
+  }
+  if (!status) {
+    // remove all added bonds again
+    for(std::vector< BondInfo >::const_iterator removeiter = bonds.begin();
+        removeiter != iter; ++removeiter) {
+      removeiter->RecreateBond();
+    }
+  }
+  return status;
+}
+
 
 void MoleCuilder::SetAtomsFromAtomicInfo(

src/Actions/UndoRedoHelpers.hpp

@@ -58 +58 @@
    */
   bool AddBondsFromBondInfo(const std::vector< BondInfo > &bonds);
+
+  /** Removes bonds from information stored in \a bonds.
+   *
+   * @param bonds bond state information
+   * @return true - all bonds removed, false - at least one bond could not be removed
+   */
+  bool RemoveBondsFromBondInfo(const std::vector< BondInfo > &bonds);
 
   /** Sets atoms to state information stored as AtomicInfo.

src/Bond/BondInfo.cpp

@@ -85 +85 @@
 }
 
-void BondInfo::RemoveBond() const
+bool BondInfo::RemoveBond() const
 {
   atom * const leftatom = World::getInstance().getAtom(AtomById(leftid));
   atom * const rightatom = World::getInstance().getAtom(AtomById(rightid));
-  leftatom->removeBond(rightatom);
+  if (leftatom->IsBondedTo(rightatom)) {
+    leftatom->removeBond(rightatom);
+    return true;
+  }
+  return false;
 }

src/Bond/BondInfo.hpp

@@ -39 +39 @@
   /** Removes the bond whose state is contained in this BondInfo.
    *
+   * @return true - bond removed, false - bond does not exist
    */
-  void RemoveBond() const;
+  bool RemoveBond() const;
 
   //!> id of left bond partner