Changeset fc3aff for src/Actions/UndoRedoHelpers.hpp

Timestamp:

Aug 20, 2014, 1:10:07 PM (11 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, 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:

4c9101

Parents:

ee4f2d (diff), 3a33e3 (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 'StructuralOptimization' into stable

File:

• src/Actions/UndoRedoHelpers.hpp (modified) (4 diffs)

src/Actions/UndoRedoHelpers.hpp

@@ -55 +55 @@
    * @param movedatoms vector of atomicInfo
    */
-  void SetAtomsFromAtomicInfo(std::vector<AtomicInfo> &movedatoms);
+  void SetAtomsFromAtomicInfo(const std::vector<AtomicInfo> &_movedatoms);
 
   /** Selects all atoms inside the given vector
@@ -61 +61 @@
    * @param movedatoms vector of atomicInfo
    */
-  void SelectAtomsFromAtomicInfo(std::vector<AtomicInfo> &movedatoms);
+  void SelectAtomsFromAtomicInfo(const std::vector<AtomicInfo> &_movedatoms);
+
+  /** Helper function to allow setting arbitrary atom vectorial information via some
+   * \a setter function.
+   *
+   * @param movedatoms atoms whose info to change
+   * @param MovedToVector vector with old vectorial information
+   */
+  void ResetByFunction(
+      const std::vector<AtomicInfo> &movedatoms,
+      const std::vector<Vector> &MovedToVector,
+      boost::function<void(atom *, const Vector&)> &setter);
 
   /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms
@@ -71 +82 @@
   void ResetAtomPosition(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &MovedToVector);
 
+  /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms
+   *  to position in \a MovedToVector.
+   *
+   * @param movedatoms atoms whose position to change
+   * @param VelocityVector vector with old velocities
+   */
+  void ResetAtomVelocity(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &VelocityVector);
+
+  /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms
+   *  to position in \a MovedToVector.
+   *
+   * @param movedatoms atoms whose position to change
+   * @param ForceVector vector with old forces
+   */
+  void ResetAtomForce(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &ForceVector);
+
   /** Remove all molecules identified by their ids given in \a ids.
    *
@@ -76 +103 @@
    */
   void RemoveMoleculesWithAtomsByIds(const std::vector<moleculeId_t> &ids);
+
+  /** Removes the last time step for all \a movedatoms
+   *
+   * @param movedatoms atoms whose last step in time to remove
+   */
+  void removeLastStep(const std::vector<atomId_t> &movedatoms);
+
+  /** Adds another time step to all \a movedatoms.
+   *
+   * Note that the time step is initialized to zero.
+   *
+   * @param _ids atoms whose last step in time to remove
+   */
+  void addNewStep(const std::vector<atomId_t> &_ids);
+
+  /** Adds another time step to all \a movedatoms.
+   *
+   * Note that the time step is initialized to zero. This gives you a chance
+   * to set the time step and call setAtomsFromAtomicInfo() yourself.
+   *
+   * @param _movedatoms atoms whose last step in time to remove
+   */
+  void addNewStep(const std::vector<AtomicInfo> &_movedatoms);
+
+  /** Helper function to extract id information from vector of AtomicInfo.
+   *
+   * @param movedatoms atoms whose ids to extract
+   */
+  std::vector<atomId_t> getIdsFromAtomicInfo(const std::vector<AtomicInfo> &movedatoms);
 }