Changeset 2f3905 for src/Dynamics/ForceAnnealing.hpp

Timestamp:

Apr 10, 2018, 6:43:30 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

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

Children:

9861d0

Parents:

038ccd

git-author:

Frederik Heber <frederik.heber@…> (06/27/17 21:17:18)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:30)

Message:

Fixing annealWithBondgraph().

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -457 +457 @@
         const double &bondforce = projected_forces[0][side][index];
         const double &oldbondforce = projected_forces[1][side][index];
-        const double bondforcedifference = (bondforce - oldbondforce);
+        const double bondforcedifference = fabs(bondforce - oldbondforce);
+        LOG(4, "DEBUG: bondforce for " << (side == leftside ? "left" : "right")
+            << " side of bond is " << bondforce);
+        LOG(4, "DEBUG: oldbondforce for " << (side == leftside ? "left" : "right")
+            << " side of bond is " << oldbondforce);
         // if difference or bondforce itself is zero, do nothing
         if ((fabs(bondforce) < MYEPSILON) || (fabs(bondforcedifference) < MYEPSILON))
           continue;
+
+        // get BondVector to bond
         const BondVectors::mapped_t::const_iterator bviter =
             bondvectors.find(current_bond);
         ASSERT( bviter != bondvectors.end(),
             "ForceAnnealing() - cannot find current_bond ?");
+        ASSERT( fabs(bviter->second.Norm() -1.) < MYEPSILON,
+            "ForceAnnealing() - norm of BondVector is not one");
         const Vector &BondVector = bviter->second;
 
@@ -484 +492 @@
 
         // calculate step width
-        Vector PositionUpdate;
         double stepwidth =
             fabs(projected_PositionDifference)/bondforcedifference;
@@ -491 +498 @@
           if (currentStep != 1)
             ELOG(1, "INFO: Barzilai-Borwein stepwidth is zero, using deltat " << currentDeltat << " instead.");
-          PositionUpdate = currentDeltat * BondVector;
+          stepwidth = currentDeltat;
         }
-        LOG(3, "DEBUG: Update would be " << PositionUpdate);
+        Vector PositionUpdate = stepwidth * currentGradient;
+        LOG(3, "DEBUG: Update would be " << stepwidth << "*" << currentGradient << " = " << PositionUpdate);
 
         // add PositionUpdate for all nodes in the bondside_set
@@ -502 +510 @@
           ASSERT( diter != distance_map[side].end(),
               "ForceAnnealing() - could not find distance to an atom.");
-          const double factor = pow(damping_factor, diter->second);
+          const double factor = pow(damping_factor, diter->second+1);
           LOG(3, "DEBUG: Update for atom #" << *setiter << " will be "
               << factor << "*" << PositionUpdate);