Changeset 1e4f0a

Timestamp:

Sep 13, 2017, 5:20:45 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Children:

1db3520

Parents:

15acdb

Message:

ForceAnnealing returns whether to stop and ForceAnnealingAction stops MakroAction if inside such.

• this is done by setting the MakroAction's loop variable to the current step which is now accessible.
• ForceAnnealing currently has a fixed value of 1e-8 when the force components are below to stop annealing.

Location:

src

Files:

• Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (2 diffs)
• Dynamics/ForceAnnealing.hpp (modified) (5 diffs)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -35 +35 @@
 //#include "CodePatterns/MemDebug.hpp"
 
+#include "Actions/ActionExceptions.hpp"
+#include "Actions/MakroAction.hpp"
 #include "Actions/UndoRedoHelpers.hpp"
 #include "Atom/atom.hpp"
@@ -126 +128 @@
   // perform optimization step
   LOG(1, "Structural optimization.");
-  optimizer(CurrentStep, 1, params.UseBondGraph.get());
+  const bool StopStatus = optimizer(CurrentStep, 1, params.UseBondGraph.get());
   STATUS("Successfully optimized structure by one step.");
+
+  if (StopStatus && ActionQueue::getInstance().isMakroAction()) {
+    // send stop signal if we are taking part in MakroAction
+    MakroAction * const makroaction =
+        dynamic_cast<MakroAction *>(
+            const_cast<Action *>(
+                &ActionQueue::getInstance().getCurrentAction()));
+    if (makroaction != NULL) {
+      makroaction->setLoop(makroaction->getStep());
+    } else {
+      ELOG(2, "ActionQueue said we are inside process, but current Action is not a process?");
+      // do nothing
+    }
+  }
 
   std::vector<AtomicInfo> RedoInfo;

src/Dynamics/ForceAnnealing.hpp

@@ -78 +78 @@
     maxSteps(_maxSteps),
     max_distance(_max_distance),
-    damping_factor(_damping_factor)
+    damping_factor(_damping_factor),
+    FORCE_THRESHOLD(1e-8)
   {}
 
@@ -94 +95 @@
    * \param _TimeStep 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
+   * \return false - need to continue annealing, true - may stop because forces very small
    * \todo This is not yet checked if it is correctly working with DoConstrainedMD set >0.
    */
-  void operator()(
+  bool operator()(
       const int _TimeStep,
       const size_t _offset,
@@ -134 +136 @@
         << currentStep << " are " << maxComponents);
 
+    // check whether are smaller than threshold
+    bool AnnealingFinished = false;
+    double maxcomp = 0.;
+    for (size_t i=0;i<NDIM;++i)
+      maxcomp = std::max(maxcomp, fabs(maxComponents[i]));
+    if (maxcomp < FORCE_THRESHOLD) {
+      LOG(1, "STATUS: Force components are all less than " << FORCE_THRESHOLD
+          << ", stopping.");
+      currentStep = maxSteps;
+      AnnealingFinished = true;
+    }
+
     // are we in final step? Remember to reset static entities
     if (currentStep == maxSteps) {
@@ -139 +153 @@
       reset();
     }
+
+    return AnnealingFinished;
   }
 
@@ -627 +643 @@
   //!> the shifted is dampened by this factor with the power of the bond graph distance to the shift causing atom
   const double damping_factor;
+  //!> threshold for force components to stop annealing
+  const double FORCE_THRESHOLD;
 };