Changeset 9861d0 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:

825d33

Parents:

2f3905

git-author:

Frederik Heber <frederik.heber@…> (06/29/17 14:40:12)

git-committer:

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

Message:

BondVectors now return subset of BondVectors for a given atom.

• functionality extracted from ForceAnnealing::annealWithBondgraph().
• also the mapped_t type is now kept up-to-date internally as we need it for returning the subset efficiently over a number of atoms, e.g. all in the given range.
• also moved a few simple implementations over to _impl module.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (2 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -301 +301 @@
           << ", and CurrentStep is " << CurrentStep);
 
-      // get all bond vectors for this time step (from the perspective of the
-      // bonds taken from the currentStep)
-      const BondVectors::mapped_t bondvectors = bv.getBondVectorsAtStep(CurrentStep);
-
       for(typename AtomSetMixin<T>::const_iterator iter = AtomicForceManipulator<T>::atoms.begin();
           iter != AtomicForceManipulator<T>::atoms.end(); ++iter) {
@@ -317 +313 @@
 
           // gather subset of BondVectors for the current atom
-          std::vector<Vector> BondVectors;
-          for(BondList::const_iterator bonditer = ListOfBonds.begin();
-              bonditer != ListOfBonds.end(); ++bonditer) {
-            const bond::ptr &current_bond = *bonditer;
-            const BondVectors::mapped_t::const_iterator bviter =
-                bondvectors.find(current_bond);
-            ASSERT( bviter != bondvectors.end(),
-                "ForceAnnealing() - cannot find current_bond ?");
-            ASSERT( bviter != bondvectors.end(),
-                "ForceAnnealing - cannot find current bond "+toString(*current_bond)
-                +" in bonds.");
-            BondVectors.push_back(bviter->second);
-          }
-          LOG(4, "DEBUG: BondVectors for atom #" << walker.getId() << ": " << BondVectors);
+          std::vector<Vector> BondVectors = bv.getAtomsBondVectorsAtStep(walker, CurrentStep);
 
           // go through all its bonds and calculate what magnitude is represented