Changeset 06536b for src

Timestamp:

Jun 20, 2018, 8:21:14 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph_contraction-expansion

Children:

bd19c1

Parents:

8c0ac9

git-author:

Frederik Heber <frederik.heber@…> (06/15/18 20:07:50)

git-committer:

Frederik Heber <frederik.heber@…> (06/20/18 08:21:14)

Message:

annealWithBondGraph_BarzilaiBorwein() is using getBBStepWidth(), too.

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -438 +438 @@
       const Vector PositionDifference = currentPosition - oldPosition;
       const Vector GradientDifference = (currentGradient - oldGradient);
-      double stepwidth = 0.;
-      if (GradientDifference.Norm() > MYEPSILON)
-        stepwidth = fabs(PositionDifference.ScalarProduct(GradientDifference))/
-            GradientDifference.NormSquared();
-      if (fabs(stepwidth) < 1e-10) {
-        // dont' warn in first step, deltat usage normal
-        if (currentStep != 1)
-          ELOG(1, "INFO: Barzilai-Borwein stepwidth is zero, using deltat " << currentDeltat << " instead.");
-        stepwidth = currentDeltat;
-      }
+      double stepwidth = getBarzilaiBorweinStepwidth(PositionDifference, GradientDifference);
       Vector PositionUpdate = stepwidth * currentGradient;
       // cap updates (if non-zero) at 0.2 angstroem. BB tends to overshoot.