Changeset 1e49e6 for src/Dynamics/ForceAnnealing.hpp

Timestamp:

Apr 4, 2018, 4:59:48 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

322d58

Parents:

9b32071

git-author:

Frederik Heber <heber@…> (04/05/17 15:10:22)

git-committer:

Frederik Heber <frederik.heber@…> (04/04/18 16:59:48)

Message:

Added reset() function to ForceAnnealing.

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -85 +85 @@
     }
 
-    // are we in initial step? Then don't check against velocity
     Vector maxComponents(zeroVec);
     for(typename AtomSetMixin<T>::iterator iter = AtomicForceManipulator<T>::atoms.begin();
@@ -93 +92 @@
       const Vector currentGradient = (*iter)->getAtomicForce();
       LOG(4, "DEBUG: Force for atom " << **iter << " is " << currentGradient);
+
+      // artificial update: deltat may be considered as 1/2 s^2 units, mass
+      // is neglected deliberately as this makes all atoms equally fast or
+      // hydrogens slower (and they need to wait for other atoms to arrive at
+      // final position).
       Vector PositionUpdate = currentDeltat * currentGradient;
       LOG(3, "DEBUG: Update would be " << PositionUpdate);
@@ -101 +105 @@
           maxComponents[i] = currentGradient[i];
 
-      // update with currentDelta tells us how the current gradient relates to
-      // the last one: If it has become larger, reduce currentDelta
+      // are we in initial step? Then don't check against velocity
       if ((currentStep > 1) && (!(*iter)->getAtomicVelocity().IsZero()))
+        // update with currentDelta tells us how the current gradient relates to
+        // the last one: If it has become larger, reduce currentDelta
         if ((PositionUpdate.ScalarProduct((*iter)->getAtomicVelocity()) < 0)
             && (currentDeltat > MinimumDeltat)) {
@@ -130 +135 @@
     if (currentStep == maxSteps) {
       LOG(2, "DEBUG: Final step, resetting values");
-      currentDeltat = 0.;
-      currentStep = 0;
+      reset();
+    }
+  }
 
-      // reset (artifical) velocities
-      for(typename AtomSetMixin<T>::iterator iter = AtomicForceManipulator<T>::atoms.begin();
-          iter != AtomicForceManipulator<T>::atoms.end(); ++iter)
-        (*iter)->setAtomicVelocity(zeroVec);
-    }
+  /** Reset function to unset static entities and artificial velocities.
+   *
+   */
+  void reset()
+  {
+    currentDeltat = 0.;
+    currentStep = 0;
+
+    // reset (artifical) velocities
+    for(typename AtomSetMixin<T>::iterator iter = AtomicForceManipulator<T>::atoms.begin();
+        iter != AtomicForceManipulator<T>::atoms.end(); ++iter)
+      (*iter)->setAtomicVelocity(zeroVec);
   }