Changeset 06b7d9 for src/Dynamics/BondVectors.hpp

Timestamp:

Nov 12, 2017, 8:48:40 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

30e1a4

Parents:

982e6d

git-author:

Frederik Heber <frederik.heber@…> (07/18/17 22:24:12)

git-committer:

Frederik Heber <frederik.heber@…> (11/12/17 08:48:40)

Message:

We now obtain weights via levmar minimization.

• this should yield the best possible weights within the interval of [1/n,1.].
• note that we cannot always get an exact solution because of this constraint.

File:

• src/Dynamics/BondVectors.hpp (modified) (4 diffs)

src/Dynamics/BondVectors.hpp

@@ -17 +17 @@
 #include <map>
 #include <vector>
+
+#include <boost/function.hpp>
 
 #include "CodePatterns/Assert.hpp"
@@ -93 +95 @@
    *
    * \param _walker atom to get BondVectors for
+   * \param _bondvectors precalculated bond vectors for given \a _walker
+   * \param _step time step for which the bond vector is request
+   */
+  weights_t getWeightsForAtomAtStep(
+      const atom &_walker,
+      const std::vector<Vector> &_bondvectors,
+      const size_t &_step) const;
+
+  /** 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
    */
@@ -98 +115 @@
       const atom &_walker,
       const size_t &_step) const;
+
+  /** Function typedef to store the bond gradient into a specific container
+   * depending on the atom, its current bond and the time step.
+   */
+  typedef boost::function<void (
+      const atom &,
+      const bond::ptr &,
+      const size_t &,
+      const double)> forcestore_t;
+
+  /** Function calculates the remaining part of the atomic gradient that is
+   * not captured by the sum of the force along the Bond Vectors.
+   *
+   * \param _walker atom to get BondVectors for
+   * \param _BondVectors precalculated bond vectors for given \a _walker
+   * \param _weights weight per bond vector (as it is a frame, not a basis)
+   * \param _step time step for which the bond vector is request
+   * \param _forcestore additional function which may be used to store each
+   *        calculated bond force in a bound container
+   */
+  Vector getRemnantGradientForAtomAtStep(
+      const atom &_walker,
+      const std::vector<Vector> _BondVectors,
+      const BondVectors::weights_t &_weights,
+      const size_t &_step,
+      forcestore_t _forcestore) const;
 
 private:
@@ -105 +148 @@
    */
   void recalculateBondVectorsAtStep(const size_t &_step) const;
+
+  /** Helper function to check whether weights sum up to one for each
+   * Bond Vector.
+   *
+   * \param _walker atom to get BondVectors for
+   * \param _BondVectors precalculated bond vectors for given \a _walker
+   * \param _weights weight per bond vector (as it is a frame, not a basis)
+   * \param _step time step for which the bond vector is request
+   */
+  bool getCheckWeightSumForAtomAtStep(
+      const atom &_walker,
+      const std::vector<Vector> _BondVectors,
+      const BondVectors::weights_t &_weights,
+      const size_t &_step) const;
 
 private: