Changeset 825d33 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:

c1c6cb

Parents:

9861d0

git-author:

Frederik Heber <frederik.heber@…> (06/29/17 14:53:38)

git-committer:

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

Message:

Extracted calculation of weights per atom into BondVectors.

File:

• src/Dynamics/BondVectors.hpp (modified) (1 diff)

src/Dynamics/BondVectors.hpp

@@ -83 +83 @@
       const size_t &_step) const;
 
+  //!> typedef for the weights for the Bondvectors of a single atom
+  typedef std::deque<double> weights_t;
+
+  /** Calculates the weights for a frame where each Bondvector of the
+   * given atom is a vector of the frame.
+   *
+   * The idea is that we can represent any vector by appropriate weights such
+   * that is still sums up to one.
+   *
+   * \param _walker atom to get BondVectors for
+   * \param _step time step for which the bond vector is request
+   */
+  weights_t getWeightsForAtomAtStep(
+      const atom &_walker,
+      const size_t &_step) const;
+
 private:
   /** Calculates the bond vector for each bond in the internal container.