Changeset bd19c1 for src/Dynamics

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:

0682c2

Parents:

06536b

git-author:

Frederik Heber <frederik.heber@…> (06/15/18 20:08:26)

git-committer:

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

Message:

Capping BB update step at 0.2 and general BB stepwidth at maximum of 1.

• TESTFIX: Python regression tests on ForceAnnealing for five carbon have been modified. With bondgraph results are not as good as before.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (4 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -177 +177 @@
       stepwidth = currentDeltat;
     }
-    return stepwidth;
+    return std::min(1., stepwidth);
   }
 
@@ -308 +308 @@
 
     Vector maxComponents;
-    bool deltat_decreased = false;
     for(typename AtomSetMixin<T>::iterator iter = AtomicForceManipulator<T>::atoms.begin();
         iter != AtomicForceManipulator<T>::atoms.end(); ++iter) {
@@ -443 +442 @@
       for (size_t i=0;i<NDIM;++i)
         if (fabs(PositionUpdate[i]) > MYEPSILON)
-          PositionUpdate[i] = std::min(0.5, fabs(PositionUpdate[i]))*PositionUpdate[i]/fabs(PositionUpdate[i]);
+          PositionUpdate[i] = std::min(0.2, fabs(PositionUpdate[i]))*PositionUpdate[i]/fabs(PositionUpdate[i]);
       LOG(3, "DEBUG: Update would be " << stepwidth << "*" << currentGradient << " = " << PositionUpdate);
 
@@ -493 +492 @@
         // stronger if either wants a different thing
         const double &temp = forcelist[index];
-        sides.push_back( -1.*temp/fabs(temp) ); // BondVectors has exactly opposite sign for sides decision
+        if (fabs(temp) < MYEPSILON)
+          sides.push_back(1);
+        else
+          sides.push_back( -1.*temp/fabs(temp) ); // BondVectors has exactly opposite sign for sides decision
+        ASSERT( (sides.back() == 1) || (sides.back() == -1),
+            "ForceAnnealing() - sides is not in {-1,1}.");
         const double sum =
             projected_forces[BondVectors::leftside][index]+projected_forces[BondVectors::rightside][index];