Changeset 9bb8c8

Timestamp:

Apr 10, 2018, 6:43:12 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

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

Children:

41de6e

Parents:

c87d6e

git-author:

Frederik Heber <frederik.heber@…> (08/08/17 20:43:42)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:12)

Message:

FIX: maxComponents was not chosen by absolute magnitude.

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -167 +167 @@
       // extract largest components for showing progress of annealing
       for(size_t i=0;i<NDIM;++i)
-        if (currentGradient[i] > maxComponents[i])
-          maxComponents[i] = currentGradient[i];
+        maxComponents[i] = std::max(maxComponents[i], fabs(currentGradient[i]));
 
       // are we in initial step? Then don't check against velocity
@@ -312 +311 @@
       // extract largest components for showing progress of annealing
       for(size_t i=0;i<NDIM;++i)
-        if (currentGradient[i] > maxComponents[i])
-          maxComponents[i] = currentGradient[i];
+        maxComponents[i] = std::max(maxComponents[i], fabs(currentGradient[i]));
     }
     // apply the gathered updates