Changeset 596cfa for src

Timestamp:

Jan 12, 2015, 10:10:30 PM (10 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:

867473

Parents:

d7cad1

git-author:

Frederik Heber <heber@…> (12/12/14 08:28:58)

git-committer:

Frederik Heber <heber@…> (01/12/15 22:10:30)

Message:

Extended UndoRedoHelpers by AddingMultipleMoleculesfromAtomicInfo.

Location:

src/Actions

Files:

• UndoRedoHelpers.cpp (modified) (2 diffs)
• UndoRedoHelpers.hpp (modified) (1 diff)

src/Actions/UndoRedoHelpers.cpp

@@ -52 +52 @@
 #include "WorldTime.hpp"
 
-bool MoleCuilder::AddAtomsFromAtomicInfo(std::vector<AtomicInfo> &atoms)
+bool MoleCuilder::AddAtomsFromAtomicInfo(const std::vector<AtomicInfo> &atoms)
 {
   size_t i=0;
@@ -69 +69 @@
     for (size_t j=0;j<i;++j)
       World::getInstance().destroyAtom(atoms[j].getId());
+    // and announce the failure
+    return false;
+  }
+  return true;
+}
+
+bool MoleCuilder::AddMoleculesFromAtomicInfo(std::map< moleculeId_t, std::vector<AtomicInfo> > &mol_atoms)
+{
+  bool status = true;
+  for (std::map< moleculeId_t, std::vector<AtomicInfo> >::const_iterator iter = mol_atoms.begin();
+      iter != mol_atoms.end(); ++iter) {
+    // re-create the atom
+    LOG(3, "DEBUG: Re-adding molecule " << iter->first << ".");
+    molecule *mol_Walker = World::getInstance().createMolecule();
+
+    // reset the mol id
+    bool status = true;
+    if (mol_Walker->getId() != iter->first)
+      status &= mol_Walker->changeId(iter->first);
+
+    // add all its atoms
+    status &= AddAtomsFromAtomicInfo(iter->second);
+  }
+  if (!status) {
+    // remove all molecules again
+    for (std::map< moleculeId_t, std::vector<AtomicInfo> >::const_iterator iter = mol_atoms.begin();
+        iter != mol_atoms.end(); ++iter) {
+      molecule * mol = World::getInstance().getMolecule(MoleculeById(iter->first));
+      if (mol != NULL)
+        removeAtomsinMolecule(mol);
+    }
     // and announce the failure
     return false;

src/Actions/UndoRedoHelpers.hpp

@@ -27 +27 @@
    * @return restoral was successful, at least atom could not be restored.
    */
-  bool AddAtomsFromAtomicInfo(std::vector<AtomicInfo> &atoms);
+  bool AddAtomsFromAtomicInfo(const std::vector<AtomicInfo> &atoms);
+
+  /** Adds removed molecules with their atoms back to the world.
+   *
+   * @param mol_atoms map of molecules with ids and their atoms as AtomicInfo
+   * \return true - restoral was successful, at least one atom or molecule could not be restored
+   */
+  bool AddMoleculesFromAtomicInfo(std::map< moleculeId_t, std::vector<AtomicInfo> > &mol_atoms);
 
   /** Removes atoms whose state information is stored as AtomicInfo.