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

Timestamp:

Jun 12, 2016, 8:48:21 AM (10 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/CenterInBoxAction.cpp (moved) (moved from src/Actions/WorldAction/CenterInBoxAction.cpp ) (10 diffs)

src/Actions/MoleculeAction/CenterInBoxAction.cpp

@@ -53 +53 @@
 #include <vector>
 
-#include "Actions/WorldAction/CenterInBoxAction.hpp"
+#include "Actions/MoleculeAction/CenterInBoxAction.hpp"
 
 using namespace MoleCuilder;
@@ -61 +61 @@
 #include "Action_impl_pre.hpp"
 /** =========== define the function ====================== */
-ActionState::ptr WorldCenterInBoxAction::performCall() {
+ActionState::ptr MoleculeCenterInBoxAction::performCall() {
   // create undo state
   std::stringstream undostream;
@@ -69 +69 @@
   std::vector< boost::shared_ptr<Vector> > OldPositions;
   {
-    std::vector<const molecule*> AllMolecules = const_cast<const World &>(World::getInstance()).
-        getAllMolecules();
-    for (std::vector<const molecule*>::iterator MolRunner = AllMolecules.begin();
-        MolRunner != AllMolecules.end();
+    std::vector<const molecule*> SelectedMolecules = const_cast<const World &>(World::getInstance()).
+        getSelectedMolecules();
+    for (std::vector<const molecule*>::iterator MolRunner = SelectedMolecules.begin();
+        MolRunner != SelectedMolecules.end();
         ++MolRunner) {
       for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
@@ -90 +90 @@
 
   // center atoms
-  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)->CenterInBox();
   }
@@ -99 +99 @@
 
   // create undo state
-  WorldCenterInBoxState *UndoState =
-      new WorldCenterInBoxState(
+  MoleculeCenterInBoxState *UndoState =
+      new MoleculeCenterInBoxState(
           undostream.str(),
           OldPositions,
@@ -109 +109 @@
 }
 
-ActionState::ptr WorldCenterInBoxAction::performUndo(ActionState::ptr _state) {
-  WorldCenterInBoxState *state = assert_cast<WorldCenterInBoxState*>(_state.get());
+ActionState::ptr MoleculeCenterInBoxAction::performUndo(ActionState::ptr _state) {
+  MoleculeCenterInBoxState *state = assert_cast<MoleculeCenterInBoxState*>(_state.get());
 
   // restore domain
@@ -121 +121 @@
   // 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();
@@ -140 +140 @@
 }
 
-ActionState::ptr WorldCenterInBoxAction::performRedo(ActionState::ptr _state){
-  WorldCenterInBoxState *state = assert_cast<WorldCenterInBoxState*>(_state.get());
+ActionState::ptr MoleculeCenterInBoxAction::performRedo(ActionState::ptr _state){
+  MoleculeCenterInBoxState *state = assert_cast<MoleculeCenterInBoxState*>(_state.get());
 
   // set new domain
@@ -147 +147 @@
 
   // center atoms
-  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)->CenterInBox();
   }
@@ -158 +158 @@
 }
 
-bool WorldCenterInBoxAction::canUndo() {
+bool MoleculeCenterInBoxAction::canUndo() {
   return true;
 }
 
-bool WorldCenterInBoxAction::shouldUndo() {
+bool MoleculeCenterInBoxAction::shouldUndo() {
   return true;
 }