Changeset 912c40 for src/Actions/WorldAction

Timestamp:

Mar 27, 2012, 3:53:35 PM (13 years ago)

Author:

Frederik Heber <heber@…>

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:

955b91

Parents:

b49de6

git-author:

Frederik Heber <heber@…> (03/15/12 17:00:53)

git-committer:

Frederik Heber <heber@…> (03/27/12 15:53:35)

Message:

FIX: AddEmptyBoundaryAction just returns Action::failure if there are no atoms.

File:

• src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) (1 diff)

src/Actions/WorldAction/AddEmptyBoundaryAction.cpp

@@ -61 +61 @@
   // get maximum and minimum
   std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
-  ASSERT(AllAtoms.size() > 0, "There must be atoms present for AddingEmptyBoundary.");
-  std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
-  Min = (*AtomRunner)->getPosition();
-  Max = (*AtomRunner)->getPosition();
-  for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
+  if (AllAtoms.size() > 0) {
+    std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
+    Min = (*AtomRunner)->getPosition();
+    Max = (*AtomRunner)->getPosition();
+    for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
+      for (int i=0;i<NDIM;i++) {
+        if ((*AtomRunner)->at(i) > Max[i])
+          Max[i] = (*AtomRunner)->at(i);
+        if ((*AtomRunner)->at(i) < Min[i])
+          Min[i] = (*AtomRunner)->at(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++) {
-      if ((*AtomRunner)->at(i) > Max[i])
-        Max[i] = (*AtomRunner)->at(i);
-      if ((*AtomRunner)->at(i) < Min[i])
-        Min[i] = (*AtomRunner)->at(i);
+      j += i+1;
+      cell_size[j] = (Max[i]-Min[i]+2.*params.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 (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
+        AtomRunner != AllAtoms.end();
+        ++AtomRunner)
+      *(*AtomRunner) -= Min - params.boundary;
+
+    // give final box size
+    LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
+
+    // create undo state
+    WorldAddEmptyBoundaryState *UndoState =
+        new WorldAddEmptyBoundaryState(
+            undostream.str(),
+            World::getInstance().getDomain().getM(),
+            Min,
+            params
+            );
+
+    return Action::state_ptr(UndoState);
+  } else {
+    ELOG(2, "There must be atoms present for AddingEmptyBoundary.");
+    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.*params.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 (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
-      AtomRunner != AllAtoms.end();
-      ++AtomRunner)
-    *(*AtomRunner) -= Min - params.boundary;
-
-  // give final box size
-  LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
-
-  // create undo state
-  WorldAddEmptyBoundaryState *UndoState =
-      new WorldAddEmptyBoundaryState(
-          undostream.str(),
-          World::getInstance().getDomain().getM(),
-          Min,
-          params
-          );
-
-  return Action::state_ptr(UndoState);
 }