Changeset 677e13 for src/Actions/WorldAction/AddEmptyBoundaryAction.cpp

Timestamp:

Jul 28, 2010, 9:21:14 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, Candidate_v1.7.0, Candidate_v1.7.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

400170, a7b777c

Parents:

7067bd6 (diff), 0430e3 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'stable' into StructureRefactoring

Conflicts:

src/Makefile.am

File:

• src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) (4 diffs)

src/Actions/WorldAction/AddEmptyBoundaryAction.cpp

@@ -9 +9 @@
 
 #include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
+#include "Actions/ActionRegistry.hpp"
 #include "atom.hpp"
 #include "log.hpp"
@@ -22 +23 @@
 #include "UIElements/UIFactory.hpp"
 #include "UIElements/Dialog.hpp"
-#include "Actions/MapOfActions.hpp"
+#include "UIElements/ValueStorage.hpp"
 #include "Helpers/Assert.hpp"
 
@@ -34 +35 @@
 {}
 
+void WorldAddEmptyBoundary(Vector &boundary) {
+  ValueStorage::getInstance().setCurrentValue(WorldAddEmptyBoundaryAction::NAME, boundary);
+  ActionRegistry::getInstance().getActionByName(WorldAddEmptyBoundaryAction::NAME)->call(Action::NonInteractive);
+};
+
+Dialog* WorldAddEmptyBoundaryAction::createDialog() {
+  Dialog *dialog = UIFactory::getInstance().makeDialog();
+
+  dialog->queryVector(NAME, false, ValueStorage::getInstance().getDescription(NAME));
+
+  return dialog;
+}
+
 Action::state_ptr WorldAddEmptyBoundaryAction::performCall() {
-  Dialog *dialog = UIFactory::getInstance().makeDialog();
   Vector boundary;
   Vector Min;
@@ -41 +54 @@
   int j=0;
 
-  dialog->queryVector(NAME, &boundary, false, MapOfActions::getInstance().getDescription(NAME));
+  ValueStorage::getInstance().queryCurrentValue(NAME, boundary);
 
-  if(dialog->display()) {
-    // get maximum and minimum
-    vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
-    ASSERT(AllAtoms.size() > 0, "There must be atoms present for AddingEmptyBoundary.");
-    vector<atom *>::iterator AtomRunner = AllAtoms.begin();
-    Min = (*AtomRunner)->x;
-    Max = (*AtomRunner)->x;
-    for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
-      for (int i=0;i<NDIM;i++) {
-        if ((*AtomRunner)->x[i] > Max[i])
-          Max[i] = (*AtomRunner)->x[i];
-        if ((*AtomRunner)->x[i] < Min[i])
-          Min[i] = (*AtomRunner)->x[i];
-      }
+  // get maximum and minimum
+  vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  ASSERT(AllAtoms.size() > 0, "There must be atoms present for AddingEmptyBoundary.");
+  vector<atom *>::iterator AtomRunner = AllAtoms.begin();
+  Min = (*AtomRunner)->x;
+  Max = (*AtomRunner)->x;
+  for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
+    for (int i=0;i<NDIM;i++) {
+      if ((*AtomRunner)->x[i] > Max[i])
+        Max[i] = (*AtomRunner)->x[i];
+      if ((*AtomRunner)->x[i] < Min[i])
+        Min[i] = (*AtomRunner)->x[i];
     }
-    // set new box size
-    double * const cell_size = new double[6];
-    for (j=0;j<6;j++)
-      cell_size[j] = 0.;
-    j=-1;
-    for (int i=0;i<NDIM;i++) {
-      j += i+1;
-      cell_size[j] = (Max[i]-Min[i]+2.*boundary[i]);
-    }
-    World::getInstance().setDomain(cell_size);
-    delete[] cell_size;
-    // translate all atoms, such that Min is aty (0,0,0)
-    AtomRunner = AllAtoms.begin();
-    for (; AtomRunner != AllAtoms.end(); ++AtomRunner)
-      (*AtomRunner)->x -= Min - boundary;
-    delete dialog;
-    return Action::success;
-  } else {
-    delete dialog;
-    return Action::failure;
   }
+  // set new box size
+  double * const cell_size = new double[6];
+  for (j=0;j<6;j++)
+    cell_size[j] = 0.;
+  j=-1;
+  for (int i=0;i<NDIM;i++) {
+    j += i+1;
+    cell_size[j] = (Max[i]-Min[i]+2.*boundary[i]);
+  }
+  World::getInstance().setDomain(cell_size);
+  delete[] cell_size;
+  // translate all atoms, such that Min is aty (0,0,0)
+  AtomRunner = AllAtoms.begin();
+  for (; AtomRunner != AllAtoms.end(); ++AtomRunner)
+    (*AtomRunner)->x -= Min - boundary;
+  return Action::success;
 }