Changeset 07d4b1 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:

90050b

Parents:

f433ec

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 20:25:57)

git-committer:

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

Message:

BondVectors::getRemnant...() now requires atom's gradient.

• No more default anneal() without bondgraph, and can't store remnant gradient in force.

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -122 +122 @@
       if (_UseBondgraph)
         annealWithBondGraph(_CurrentTimeStep, _offset, maxComponents);
-      anneal(_CurrentTimeStep, _offset, maxComponents);
+      // cannot store RemnantGradient in Atom's Force as it ruins BB stepwidth calculation
+      else
+        anneal(_CurrentTimeStep, _offset, maxComponents);
     }
 
@@ -368 +370 @@
                   boost::cref(bv), boost::ref(projected_forces));
           const Vector RemnantGradient = bv.getRemnantGradientForAtomAtStep(
-              walker, BondVectors, weights, timestep, forcestoring
+              walker, walkerGradient, BondVectors, weights, timestep, forcestoring
           );
           RemnantGradient_per_atom.insert( std::make_pair(walker.getId(), RemnantGradient) );
@@ -513 +515 @@
           + update);
       walker->setAtomicVelocity(update);
-      walker->setAtomicForce( RemnantGradient_per_atom[walker->getId()] );
+//      walker->setAtomicForce( RemnantGradient_per_atom[walker->getId()] );
     }
   }