Changeset 8c6b68 for src/Atom/atom_atominfo.hpp

Timestamp:

Apr 10, 2018, 6:43:12 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

6145577

Parents:

efd020

git-author:

Frederik Heber <frederik.heber@…> (08/03/17 10:46:48)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:12)

Message:

atom::removeStep() extended to removing interval of steps.

• AtomInfo::removeTrajectorySteps() and BondedParticle::removeTrajectorySteps() changed and all calls adapted.

File:

• src/Atom/atom_atominfo.hpp (modified) (3 diffs)

src/Atom/atom_atominfo.hpp

@@ -58 +58 @@
   virtual void UpdateStep(const unsigned int _step)=0;
 
-  /** Pops the last step in all trajectory vectors.
+  /** Pops all steps in the interval [\a _firststep, \a _laststep] in all trajectory vectors.
    *
    * This allows to decrease all trajectories contained in different classes
    * by one consistently. This is implemented by the topmost class which calls
-   * the real functions, \sa removeTrajectoryStep(), by all necessary subclasses.
-   */
-  virtual void removeStep(const unsigned int _step)=0;
+   * the real functions, \sa removeTrajectorySteps(), by all necessary subclasses.
+   *
+   * \param _firststep first step in interval to be removed
+   * \param _laststep last step in interval to be removed
+   */
+  virtual void removeSteps(const unsigned int _firststep, const unsigned int _laststep)=0;
 
   /** DEPRECATED: Getter for element indicated by AtomicElement.
@@ -314 +317 @@
   /** Function used by this and inheriting classes to decrease the trajectory
    * vectors by one.
-   */
-  void removeTrajectoryStep(const unsigned int _step);
+   *
+   * \param _firststep first step in interval to be removed
+   * \param _laststep last step in interval to be removed
+   */
+  void removeTrajectorySteps(const unsigned int _firststep, const unsigned int _laststep);
 
   // make these protected only such that deriving atom class still has full
@@ -325 +331 @@
   VectorTrajectory_t AtomicVelocity;       //!< velocity vector of atom, giving last velocity within cell
   VectorTrajectory_t AtomicForce;       //!< Force vector of atom, giving last force within cell
+
+  /** Helper function to avoid an interval of steps in VectorTrajectory_t.
+   *
+   * \param  _trajectory trajectory to remove in
+   * \param _firststep first step in interval to be removed
+   * \param _laststep last step in interval to be removed
+   */
+  static void eraseInTrajctory(
+      VectorTrajectory_t &_trajectory,
+      const unsigned int _firststep, const unsigned int _laststep);
 
 private: