Changeset 9861d0 for src/Dynamics/BondVectors_impl.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/BondVectors_impl.hpp (modified) (2 diffs)

src/Dynamics/BondVectors_impl.hpp

@@ -21 +21 @@
 #include "Atom/atom.hpp"
 
+BondVectors::BondVectors() :
+  map_is_dirty(false),
+  current_step_for_map((size_t)-1)
+{}
+
 template <class T>
 void BondVectors::setFromAtomRange(
@@ -36 +41 @@
   std::sort(container.begin(), container.end());
   container.erase(std::unique(container.begin(), container.end()), container.end());
+  map_is_dirty = true;
 }
 
+const BondVectors::mapped_t&
+BondVectors::getBondVectorsAtStep(const size_t &_step) const
+{
+  if (map_is_dirty || (current_step_for_map != _step))
+    recalculateBondVectorsAtStep(_step);
+  return current_mapped_vectors;
+}
+
+const BondVectors::container_t&
+BondVectors::getSorted() const
+{
+  ASSERT( !container.empty(),
+      "BondVectors::getSorted() - empty internal container, not set properly?");
+  return container;
+}
 
 #endif /* DYNAMICS_BONDVECTORS_IMPL_HPP_ */