Changeset 0dd99b for src/Dynamics/BondVectors.cpp

Timestamp:

Nov 29, 2017, 11:06:25 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

2a0a651

Parents:

9f1fee5

git-author:

Frederik Heber <frederik.heber@…> (08/10/17 15:35:45)

git-committer:

Frederik Heber <frederik.heber@…> (11/29/17 23:06:25)

Message:

Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish expansion and contraction in bonds.

• we shift the neighboring set away in case of expansion and towards in case of contraction.

File:

• src/Dynamics/BondVectors.cpp (modified) (1 diff)

src/Dynamics/BondVectors.cpp

@@ -285 +285 @@
 }
 
+void BondVectors::getProjectedGradientsForAtomAtStep(
+    const atom &_walker,
+    const Vector &_walkerGradient,
+    const size_t _timestep,
+    std::vector< std::vector<double> > &_projected_forces) const
+{
+  // gather subset of BondVectors for the current atom
+  const std::vector<Vector> BondVectors = getAtomsBondVectorsAtStep(_walker, _timestep);
+  const BondList& ListOfBonds = _walker.getListOfBonds(); // we always use current bonds
+
+  // go over all its bonds
+  std::vector<Vector>::const_iterator vectoriter = BondVectors.begin();
+  for(BondList::const_iterator bonditer = ListOfBonds.begin();
+      bonditer != ListOfBonds.end(); ++bonditer, ++vectoriter) {
+    const bond::ptr &current_bond = *bonditer;
+    const Vector &BondVector = *vectoriter;
+
+    // bv goes from rightatom to leftatom
+    // as plus sign in force indicates expansion, minus indicates contraction
+    // leftatom: from right to left means same sign expansion, opposite contraction
+    // rightatom: from right to left means opposite sign expansion, same sign contraction
+    const double sign = (&_walker == current_bond->leftatom) ? 1. : -1.;
+    const double temp = sign*_walkerGradient.ScalarProduct(BondVector);
+    LOG(4, "DEBUG: BondVector " << BondVector << " receives projected force of "
+        << sign << "*" << _walkerGradient << "*" << BondVector << " = " << temp);
+    const size_t index = getIndexForBond(current_bond);
+    ASSERT( index != (size_t)-1,
+        "ForceAnnealing() - could not find bond "+toString(*current_bond)
+        +" in bondvectors");
+    std::vector<double> &forcelist = (&_walker == current_bond->leftatom) ?
+        _projected_forces[leftside] : _projected_forces[rightside];
+    forcelist[index] = temp;
+  }
+  ASSERT( vectoriter == BondVectors.end(),
+      "BondVectors::getRemnantGradientForAtomAtStep() - vectoriter is not at end when it should be.");
+}
+
 Vector BondVectors::getRemnantGradientForAtomAtStep(
     const atom &_walker,