Changeset 883d98

Timestamp:

Jun 20, 2018, 8:21:13 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph_contraction-expansion

Children:

b3aaf4

Parents:

70caa3

git-author:

Frederik Heber <frederik.heber@…> (09/19/17 21:59:32)

git-committer:

Frederik Heber <frederik.heber@…> (06/20/18 08:21:13)

Message:

FIX: Removed deltat reduction from anneal_BarzilaiBorwein() as it stops convergence at some point.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (1 diff)

src/Dynamics/ForceAnnealing.hpp

@@ -295 +295 @@
       for(size_t i=0;i<NDIM;++i)
         maxComponents[i] = std::max(maxComponents[i], fabs(currentGradient[i]));
-
-//      // steps may go back and forth again (updates are of same magnitude but
-//      // have different sign: Check whether this is the case and one step with
-//      // deltat to interrupt this sequence
-//      if (!PositionDifference.IsZero())
-//        if ((PositionUpdate.ScalarProduct(PositionDifference) < 0)
-//            && (fabs(PositionUpdate.NormSquared()-PositionDifference.NormSquared()) < 1e-3)) {
-//          // for convergence we want a null sequence here, too
-//          if (!deltat_decreased) {
-//            deltat_decreased = true;
-//            currentDeltat = .5*currentDeltat;
-//          }
-//          LOG(2, "DEBUG: Upgrade in other direction: " << PositionUpdate
-//              << " > " << PositionDifference
-//              << ", using deltat: " << currentDeltat);
-//          PositionUpdate = currentDeltat * currentGradient;
-//      }
 
       // finally set new values