Changeset 9861d0 for src/Dynamics/BondVectors.hpp

Timestamp:

Apr 10, 2018, 6:43:30 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

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

Children:

825d33

Parents:

2f3905

git-author:

Frederik Heber <frederik.heber@…> (06/29/17 14:40:12)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:30)

Message:

BondVectors now return subset of BondVectors for a given atom.

• functionality extracted from ForceAnnealing::annealWithBondgraph().
• also the mapped_t type is now kept up-to-date internally as we need it for returning the subset efficiently over a number of atoms, e.g. all in the given range.
• also moved a few simple implementations over to _impl module.

File:

• src/Dynamics/BondVectors.hpp (modified) (3 diffs)

src/Dynamics/BondVectors.hpp

@@ -37 +37 @@
   typedef std::map<bond::ptr, Vector> mapped_t;
 
+  /** Default cstor for class BondVectors.
+   *
+   */
+  BondVectors();
+
   /** Prepares the internal container from the bonds of a range of atoms.
    *
@@ -53 +58 @@
    * \return const ref to internal container
    */
-  const container_t& getSorted() const
-  {
-    ASSERT( !container.empty(),
-        "BondVectors::getSorted() - empty internal container, not set properly?");
-    return container;
-  }
+  const container_t& getSorted() const;
 
-  /** Calculates the bond vector for each bond in the internal container and
-   * returns them in same order as the internal container.
+  /** Getter for the Bondvectors.
    *
    * \param _step time step for which the bond vector is request
    * \return a map from bond to bond vector
    */
-  mapped_t getBondVectorsAtStep(const size_t &_step) const;
+  const mapped_t& getBondVectorsAtStep(const size_t &_step) const;
 
   /** Get the position in the internal container for a specific bond.
@@ -75 +74 @@
   size_t getIndexForBond(const bond::ptr &_bond) const;
 
+  /** Gather the subset of BondVectors for the given atom.
+   *
+   * \param _walker atom to get BondVectors for
+   * \param _step time step for which the bond vector is request
+   */
+  std::vector<Vector> getAtomsBondVectorsAtStep(
+      const atom &_walker,
+      const size_t &_step) const;
+
+private:
+  /** Calculates the bond vector for each bond in the internal container.
+   *
+   * \param _step time step for which the bond vector is request
+   */
+  void recalculateBondVectorsAtStep(const size_t &_step) const;
+
 private:
   //!> internal container for sorted bonds
   container_t container;
+
+  //!> states whether map needs update or not
+  mutable bool map_is_dirty;
+
+  //!> contains the step for which the map was calculated
+  mutable size_t current_step_for_map;
+
+  //!> internal map for bond Bondvector association
+  mutable mapped_t current_mapped_vectors;
 };