Changeset 0c4f24 for src

Timestamp:

Apr 10, 2018, 6:43:31 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:

90ece9

Parents:

441d40

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 21:20:36)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:31)

Message:

anneal() returns maxComponents, does not neet _offset.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (6 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -114 +114 @@
 
       // always use atomic annealing on first step
-      anneal(_CurrentTimeStep, _offset, maxComponents);
+      maxComponents = anneal(_CurrentTimeStep);
     } else {
       ++currentStep;
@@ -121 +121 @@
       // bond graph annealing is always followed by a normal annealing
       if (_UseBondgraph)
-        annealWithBondGraph(_CurrentTimeStep, _offset, maxComponents);
+        maxComponents = annealWithBondGraph(_CurrentTimeStep);
       // cannot store RemnantGradient in Atom's Force as it ruins BB stepwidth calculation
       else
-        anneal(_CurrentTimeStep, _offset, maxComponents);
+        maxComponents = anneal(_CurrentTimeStep);
     }
 
@@ -164 +164 @@
    *
    * \param CurrentTimeStep current time step (i.e. \f$ t + \Delta t \f$ in the sense of the velocity verlet)
-   * \param offset offset in matrix file to the first force component
-   * \param maxComponents to be filled with maximum force component over all atoms
-   */
-  void anneal(
-      const int CurrentTimeStep,
-      const size_t offset,
-      Vector &maxComponents)
+   * \return to be filled with maximum force component over all atoms
+   */
+  Vector anneal(
+      const int CurrentTimeStep)
   {
+    Vector maxComponents;
     bool deltat_decreased = false;
     for(typename AtomSetMixin<T>::iterator iter = AtomicForceManipulator<T>::atoms.begin();
@@ -217 +215 @@
       (*iter)->setPosition(currentPosition + PositionUpdate);
     }
+
+    return maxComponents;
   }
 
@@ -264 +264 @@
    *
    * \param CurrentTimeStep current time step (i.e. \f$ t + \Delta t \f$ in the sense of the velocity verlet)
-   * \param offset offset in matrix file to the first force component
    * \param maxComponents to be filled with maximum force component over all atoms
    */
-  void annealWithBondGraph(
-      const int CurrentTimeStep,
-      const size_t offset,
-      Vector &maxComponents)
+  Vector annealWithBondGraph(
+      const int CurrentTimeStep)
   {
+    Vector maxComponents;
+
     // get nodes on either side of selected bond via BFS discovery
     BoostGraphCreator BGcreator;
@@ -528 +527 @@
 //      walker->setAtomicForce( RemnantGradient_per_atom[walker->getId()] );
     }
+
+    return maxComponents;
   }