Changeset 25d9d9 for src/Actions/MoleculeAction/BoundInBoxAction.cpp

Timestamp:

Jun 12, 2016, 8:48:21 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_BoundInBox_CenterInBox_MoleculeActions

Parents:

996ef1

git-author:

Frederik Heber <heber@…> (06/11/16 16:43:54)

git-committer:

Frederik Heber <heber@…> (06/12/16 08:48:21)

Message:

FIX: CenterInBox and BoundInBox are actions acting on molecules, not world.

• just stumbled over this when realizing that center-in-box does not center all selected atoms within the box but each of the currently present molecules individually.
• this is also changed to act only on selected molecules.
• TEST: extended regression test to only test centering and bounding of some molecules (and not only all).
• TESTFIX: needed to change regression tests on all molecules to prepend action with select-all-molecules.
• Needed to renamed python action in boxmaker.py.in.
• DOCU: Corrected description in userguide.

File:

• src/Actions/MoleculeAction/BoundInBoxAction.cpp (moved) (moved from src/Actions/WorldAction/BoundInBoxAction.cpp ) (7 diffs)

src/Actions/MoleculeAction/BoundInBoxAction.cpp

@@ -45 +45 @@
 #include <vector>
 
-#include "Actions/WorldAction/BoundInBoxAction.hpp"
+#include "Actions/MoleculeAction/BoundInBoxAction.hpp"
 
 using namespace MoleCuilder;
@@ -53 +53 @@
 #include "Action_impl_pre.hpp"
 /** =========== define the function ====================== */
-ActionState::ptr WorldBoundInBoxAction::performCall() {
+ActionState::ptr MoleculeBoundInBoxAction::performCall() {
   // create undo state
   std::vector< boost::shared_ptr<Vector> > OldPositions;
   {
-    std::vector<const molecule*> AllMolecules = const_cast<const World &>(World::getInstance()).
-        getAllMolecules();
-    for (vector<const molecule*>::iterator MolRunner = AllMolecules.begin();
-        MolRunner != AllMolecules.end();
+    std::vector<const molecule*> SelectedMolecules = const_cast<const World &>(World::getInstance()).
+        getSelectedMolecules();
+    for (vector<const molecule*>::iterator MolRunner = SelectedMolecules.begin();
+        MolRunner != SelectedMolecules.end();
         ++MolRunner) {
       for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
@@ -73 +73 @@
     }
   }
-  WorldBoundInBoxState *undoState = new WorldBoundInBoxState(OldPositions, params);
+  MoleculeBoundInBoxState *undoState = new MoleculeBoundInBoxState(OldPositions, params);
 
   // center
-  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
-  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+  std::vector<molecule*> SelectedMolecules = World::getInstance().getSelectedMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = SelectedMolecules.begin(); MolRunner != SelectedMolecules.end(); ++MolRunner) {
     (*MolRunner)->BoundInBox();
   }
@@ -83 +83 @@
 }
 
-ActionState::ptr WorldBoundInBoxAction::performUndo(ActionState::ptr _state) {
-  WorldBoundInBoxState *state = assert_cast<WorldBoundInBoxState*>(_state.get());
+ActionState::ptr MoleculeBoundInBoxAction::performUndo(ActionState::ptr _state) {
+  MoleculeBoundInBoxState *state = assert_cast<MoleculeBoundInBoxState*>(_state.get());
 
   // place atoms on old positions
   std::vector< boost::shared_ptr<Vector> >::const_iterator OldPositionsIter = state->OldPositions.begin();
-  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
-  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin();
-      MolRunner != AllMolecules.end();
+  std::vector<molecule*> SelectedMolecules = World::getInstance().getSelectedMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = SelectedMolecules.begin();
+      MolRunner != SelectedMolecules.end();
       ++MolRunner) {
     for(molecule::iterator AtomRunner = (*MolRunner)->begin();
@@ -96 +96 @@
         ++AtomRunner) {
       ASSERT(OldPositionsIter != state->OldPositions.end(),
-          "WorldBoundInBoxAction::performUndo() - too few positions stored in UndoState.");
+          "MoleculeBoundInBoxAction::performUndo() - too few positions stored in UndoState.");
       (*AtomRunner)->setPosition(**(OldPositionsIter++));
     }
@@ -104 +104 @@
 }
 
-ActionState::ptr WorldBoundInBoxAction::performRedo(ActionState::ptr _state){
-//  WorldBoundInBoxState *state = assert_cast<WorldBoundInBoxState*>(_state.get());
+ActionState::ptr MoleculeBoundInBoxAction::performRedo(ActionState::ptr _state){
+//  MoleculeBoundInBoxState *state = assert_cast<MoleculeBoundInBoxState*>(_state.get());
 
   // center
-  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
-  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin();
-      MolRunner != AllMolecules.end();
+  std::vector<molecule*> SelectedMolecules = World::getInstance().getSelectedMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = SelectedMolecules.begin();
+      MolRunner != SelectedMolecules.end();
       ++MolRunner) {
     (*MolRunner)->BoundInBox();
@@ -118 +118 @@
 }
 
-bool WorldBoundInBoxAction::canUndo() {
+bool MoleculeBoundInBoxAction::canUndo() {
   return true;
 }
 
-bool WorldBoundInBoxAction::shouldUndo() {
+bool MoleculeBoundInBoxAction::shouldUndo() {
   return true;
 }