Changeset ff60380 for src/Dynamics/ForceAnnealing.hpp

Timestamp:

Aug 8, 2017, 8:43:42 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

5bbaca

Parents:

d74bb5

Message:

FIX: maxComponents was not chosen by absolute magnitude.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (3 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -175 +175 @@
                         // 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]));
 
                         // steps may go back and forth again (updates are of same magnitude but
@@ -266 +265 @@
       // 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]));
 
       // steps may go back and forth again (updates are of same magnitude but
@@ -578 +576 @@
       const Vector currentGradient = walker.getAtomicForceAtStep(CurrentTimeStep);
       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]));
     }