Changeset 07d4b1 for src/Dynamics

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.

Location:

src/Dynamics

Files:

• BondVectors.cpp (modified) (4 diffs)
• BondVectors.hpp (modified) (2 diffs)
• ForceAnnealing.hpp (modified) (3 diffs)

src/Dynamics/BondVectors.cpp

@@ -287 +287 @@
 Vector BondVectors::getRemnantGradientForAtomAtStep(
     const atom &_walker,
+    const Vector &_walkerGradient,
     const std::vector<Vector> _BondVectors,
     const BondVectors::weights_t &_weights,
@@ -292 +293 @@
     forcestore_t _forcestore) const
 {
-  const Vector &walkerGradient = _walker.getAtomicForceAtStep(_step);
   BondVectors::weights_t::const_iterator weightiter = _weights.begin();
   std::vector<Vector>::const_iterator vectoriter = _BondVectors.begin();
@@ -303 +303 @@
     const Vector &BondVector = *vectoriter;
 
-    const double temp = (*weightiter)*walkerGradient.ScalarProduct(BondVector);
+    const double temp = (*weightiter)*_walkerGradient.ScalarProduct(BondVector);
     _forcestore(_walker, current_bond, _step, temp);
     LOG(4, "DEBUG: BondVector " << BondVector << " receives projected force of "
-        << temp);
+        << (*weightiter) << "*" << _walkerGradient << "*" << BondVector << " = " << temp);
     forcesum += temp * BondVector;
   }
@@ -314 +314 @@
       "BondVectors::getRemnantGradientForAtomAtStep() - vectoriter is not at end when it should be.");
 
-  return walkerGradient-forcesum;
+  return _walkerGradient-forcesum;
 }
 

src/Dynamics/BondVectors.hpp

@@ -129 +129 @@
    *
    * \param _walker atom to get BondVectors for
+   * \param _walkerGradient gradient of atom to get BondVectors for
    * \param _BondVectors precalculated bond vectors for given \a _walker
    * \param _weights weight per bond vector (as it is a frame, not a basis)
@@ -137 +138 @@
   Vector getRemnantGradientForAtomAtStep(
       const atom &_walker,
+      const Vector &_walkerGradient,
       const std::vector<Vector> _BondVectors,
       const BondVectors::weights_t &_weights,

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()] );
     }
   }