Changeset 504492

Timestamp:

Aug 2, 2017, 9:20:36 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

7ef5d32

Parents:

152599

Message:

tempcommit: anneal() returns maxComponents, does not neet _offset.

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -112 +112 @@
 
       // always use atomic annealing on first step
-      anneal(_CurrentTimeStep, _offset, maxComponents);
+      maxComponents = anneal(_CurrentTimeStep);
     } else {
       ++currentStep;
@@ -119 +119 @@
       // 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);
     }
 
@@ -140 +140 @@
    *
    * \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();
@@ -203 +201 @@
                         (*iter)->setPosition(currentPosition + PositionUpdate);
                 }
+
+    return maxComponents;
   }
 
@@ -250 +250 @@
    *
    * \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;
@@ -507 +506 @@
 //      walker->setAtomicForce( RemnantGradient_per_atom[walker->getId()] );
     }
+
+    return maxComponents;
   }