Changeset 0dd99b for src/Dynamics/BondVectors.hpp

Timestamp:

Nov 29, 2017, 11:06:25 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

2a0a651

Parents:

9f1fee5

git-author:

Frederik Heber <frederik.heber@…> (08/10/17 15:35:45)

git-committer:

Frederik Heber <frederik.heber@…> (11/29/17 23:06:25)

Message:

Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish expansion and contraction in bonds.

• we shift the neighboring set away in case of expansion and towards in case of contraction.

File:

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

src/Dynamics/BondVectors.hpp

@@ -56 +56 @@
       const size_t &_step);
 
+  /** Returns the number of bonds whose bond vectors have been registered.
+   *
+   * \param number of bonds
+   */
+  size_t size() const
+  { return container.size(); }
+
   /** Getter for the sorted bonds.
    *
@@ -144 +151 @@
       forcestore_t _forcestore) const;
 
+  /** Calculates the \a _walkkerGradient projected onto the bond vector for
+   * every of \a _walker's bonds.
+   *
+   * \param _walker atom
+   * \param _walkerGradient atom's gradient
+   * \param _timestep time step
+   * \param _projected_forces list of forces for every \a whichatom_t and every bond
+   */
+  void getProjectedGradientsForAtomAtStep(
+      const atom &_walker,
+      const Vector &_walkerGradient,
+      const size_t _timestep,
+      std::vector< std::vector<double> > &_projected_forces) const;
+
+  // knowing the number of bonds in total, we can setup the storage for the
+  // projected forces
+  enum whichatom_t {
+    leftside=0,
+    rightside=1,
+    MAX_sides
+  };
+
 private:
   /** Calculates the bond vector for each bond in the internal container.
@@ -177 +206 @@
   //!> internal map for bond Bondvector association
   mutable mapped_t current_mapped_vectors;
+
 };