Changeset 646f73 for src/Dynamics

Timestamp:

Jun 20, 2018, 8:20:43 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, StoppableMakroAction

Children:

559293

Parents:

83956e

git-author:

Frederik Heber <frederik.heber@…> (08/16/17 09:25:45)

git-committer:

Frederik Heber <frederik.heber@…> (06/20/18 08:20:43)

Message:

annealWithBondGraph_..() prints the largest update on default verbosity.

• this helps in debugging when the fragmentation during StructOpt fails.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (2 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -608 +608 @@
 
     // apply the gathered updates and set remnant gradients for atomic annealing
+    Vector LargestUpdate;
     for (std::map<atomId_t, Vector>::const_iterator iter = GatheredUpdates.begin();
         iter != GatheredUpdates.end(); ++iter) {
@@ -617 +618 @@
       LOG(3, "DEBUG: Applying update " << update << " to atom #" << atomid
           << ", namely " << *walker);
+      for (size_t i=0;i<NDIM;++i)
+        LargestUpdate[i] = std::max(LargestUpdate[i], fabs(update[i]));
       walker->setPositionAtStep(_TimeStep,
           walker->getPositionAtStep(CurrentTimeStep) + update); // - CommonTranslation);
     }
+    LOG(1, "STATUS: Largest absolute update components are " << LargestUpdate);
 
     return maxComponents;