Changeset 677e13 for src/Actions/WorldAction/RepeatBoxAction.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, 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/RepeatBoxAction.cpp (modified) (5 diffs)

src/Actions/WorldAction/RepeatBoxAction.cpp

@@ -9 +9 @@
 
 #include "Actions/WorldAction/RepeatBoxAction.hpp"
+#include "Actions/ActionRegistry.hpp"
 #include "atom.hpp"
 #include "log.hpp"
@@ -25 +26 @@
 #include "UIElements/UIFactory.hpp"
 #include "UIElements/Dialog.hpp"
-#include "Actions/MapOfActions.hpp"
+#include "UIElements/ValueStorage.hpp"
 #include "Descriptors/MoleculeDescriptor.hpp"
 #include "Descriptors/MoleculePtrDescriptor.hpp"
@@ -38 +39 @@
 {}
 
+void WorldRepeatBox(Vector &Repeater) {
+  ValueStorage::getInstance().setCurrentValue(WorldRepeatBoxAction::NAME, Repeater);
+  ActionRegistry::getInstance().getActionByName(WorldRepeatBoxAction::NAME)->call(Action::NonInteractive);
+};
+
+Dialog * WorldRepeatBoxAction::createDialog() {
+  Dialog *dialog = UIFactory::getInstance().makeDialog();
+
+  dialog->queryVector(NAME, false, ValueStorage::getInstance().getDescription(NAME));
+
+  return dialog;
+}
+
 Action::state_ptr WorldRepeatBoxAction::performCall() {
-  Dialog *dialog = UIFactory::getInstance().makeDialog();
   Vector Repeater;
   int count;
@@ -48 +61 @@
   MoleculeListClass *molecules = World::getInstance().getMolecules();
 
-  dialog->queryVector(NAME, &Repeater, false, MapOfActions::getInstance().getDescription(NAME));
-  //dialog->queryMolecule("molecule-by-id", &mol,MapOfActions::getInstance().getDescription("molecule-by-id"));
+  ValueStorage::getInstance().queryCurrentValue(NAME, Repeater);
+
   vector<molecule *> AllMolecules;
   if (mol != NULL) {
@@ -59 +72 @@
   }
 
-  if(dialog->display()) {
-    (cout << "Repeating box " << Repeater << " times for (x,y,z) axis." << endl);
-    Matrix M = World::getInstance().getDomain().getM();
-    Matrix newM = M;
-    Vector x,y;
-    int n[NDIM];
-    Matrix repMat;
-    for (int axis = 0; axis < NDIM; axis++) {
-      Repeater[axis] = floor(Repeater[axis]);
-      if (Repeater[axis] < 1) {
-        DoeLog(1) && (eLog()<< Verbose(1) << "Repetition factor must be greater than 1!" << endl);
-        Repeater[axis] = 1;
-      }
-      repMat.at(axis,axis) = Repeater[axis];
+  (cout << "Repeating box " << Repeater << " times for (x,y,z) axis." << endl);
+  Matrix M = World::getInstance().getDomain().getM();
+  Matrix newM = M;
+  Vector x,y;
+  int n[NDIM];
+  Matrix repMat;
+  for (int axis = 0; axis < NDIM; axis++) {
+    Repeater[axis] = floor(Repeater[axis]);
+    if (Repeater[axis] < 1) {
+      DoeLog(1) && (eLog()<< Verbose(1) << "Repetition factor must be greater than 1!" << endl);
+      Repeater[axis] = 1;
     }
-    newM *= repMat;
-    World::getInstance().setDomain(newM);
+    repMat.at(axis,axis) = Repeater[axis];
+  }
+  newM *= repMat;
+  World::getInstance().setDomain(newM);
 
-    molecule *newmol = NULL;
-    Vector ** vectors = NULL;
-    for (n[0] = 0; n[0] < Repeater[0]; n[0]++) {
-      y[0] = n[0];
-      for (n[1] = 0; n[1] < Repeater[1]; n[1]++) {
-        y[1] = n[1];
-        for (n[2] = 0; n[2] < Repeater[2]; n[2]++) {
-          y[2] = n[2];
-          if ((n[0] == 0) && (n[1] == 0) && (n[2] == 0))
-            continue;
-          for (vector<molecule *>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
-            mol = *MolRunner;
-            DoLog(1) && (Log() << Verbose(1) << "Current mol is " << mol->name << "." << endl);
-            count = mol->getAtomCount();   // is changed becausing of adding, thus has to be stored away beforehand
-            if (count != 0) {  // if there is more than none
-              Elements = new const element *[count];
-              vectors = new Vector *[count];
-              j = 0;
-              for(molecule::iterator AtomRunner = mol->begin(); AtomRunner != mol->end(); ++AtomRunner) {
-                Elements[j] = (*AtomRunner)->type;
-                vectors[j] = &(*AtomRunner)->x;
-                j++;
-              }
-              if (count != j)
-                DoeLog(1) && (eLog()<< Verbose(1) << "AtomCount " << count << " is not equal to number of atoms in molecule " << j << "!" << endl);
-              x = y;
-              x *= M;
-              newmol = World::getInstance().createMolecule();
-              molecules->insert(newmol);
-              for (int k=count;k--;) { // go through every atom of the original cell
-                Walker = World::getInstance().createAtom(); // create a new body
-                Walker->x = (*vectors[k]) + x;
-                Walker->type = Elements[k];  // insert original element
-                cout << "new atom is " << *Walker << endl;
-                newmol->AddAtom(Walker);        // and add to the molecule (which increments ElementsInMolecule, AtomCount, ...)
-              }
-              // free memory
-              delete[](Elements);
-              delete[](vectors);
-            } else {
-              DoLog(1) && (Log() << Verbose(1) << "\t ... is empty." << endl);
+  molecule *newmol = NULL;
+  Vector ** vectors = NULL;
+  for (n[0] = 0; n[0] < Repeater[0]; n[0]++) {
+    y[0] = n[0];
+    for (n[1] = 0; n[1] < Repeater[1]; n[1]++) {
+      y[1] = n[1];
+      for (n[2] = 0; n[2] < Repeater[2]; n[2]++) {
+        y[2] = n[2];
+        if ((n[0] == 0) && (n[1] == 0) && (n[2] == 0))
+          continue;
+        for (vector<molecule *>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+          mol = *MolRunner;
+          DoLog(1) && (Log() << Verbose(1) << "Current mol is " << mol->name << "." << endl);
+          count = mol->getAtomCount();   // is changed becausing of adding, thus has to be stored away beforehand
+          if (count != 0) {  // if there is more than none
+            Elements = new const element *[count];
+            vectors = new Vector *[count];
+            j = 0;
+            for(molecule::iterator AtomRunner = mol->begin(); AtomRunner != mol->end(); ++AtomRunner) {
+              Elements[j] = (*AtomRunner)->type;
+              vectors[j] = &(*AtomRunner)->x;
+              j++;
             }
+            if (count != j)
+              DoeLog(1) && (eLog()<< Verbose(1) << "AtomCount " << count << " is not equal to number of atoms in molecule " << j << "!" << endl);
+            x = y;
+            x *= M;
+            newmol = World::getInstance().createMolecule();
+            molecules->insert(newmol);
+            for (int k=count;k--;) { // go through every atom of the original cell
+              Walker = World::getInstance().createAtom(); // create a new body
+              Walker->x = (*vectors[k]) + x;
+              Walker->type = Elements[k];  // insert original element
+              cout << "new atom is " << *Walker << endl;
+              newmol->AddAtom(Walker);        // and add to the molecule (which increments ElementsInMolecule, AtomCount, ...)
+            }
+            // free memory
+            delete[](Elements);
+            delete[](vectors);
+          } else {
+            DoLog(1) && (Log() << Verbose(1) << "\t ... is empty." << endl);
           }
         }
       }
     }
-    delete dialog;
-    return Action::success;
-  } else {
-    delete dialog;
-    return Action::failure;
   }
+  return Action::success;
 }