Changeset 24430b for src/Dynamics/BondVectors.cpp

Timestamp:

Nov 12, 2017, 8:48:39 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

1f244c

Parents:

fd0b4a

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (11/12/17 08:48:39)

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.cpp (modified) (3 diffs)

src/Dynamics/BondVectors.cpp

@@ -41 +41 @@
 #include <iterator>
 
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Log.hpp"
+
 #include "Atom/atom.hpp"
+#include "Bond/bond.hpp"
 
-BondVectors::mapped_t BondVectors::getBondVectorsAtStep(
+void BondVectors::recalculateBondVectorsAtStep(
     const size_t &_step) const
 {
-  mapped_t returnlist;
+  current_mapped_vectors.clear();
 
   ASSERT( !container.empty(),
@@ -56 +60 @@
         - current_bond->rightatom->getPositionAtStep(_step);
     BondVector.Normalize();
-    returnlist.insert( std::make_pair(current_bond, BondVector) );
+    current_mapped_vectors.insert( std::make_pair(current_bond, BondVector) );
   }
-  ASSERT( returnlist.size() == container.size(),
+  ASSERT( current_mapped_vectors.size() == container.size(),
       "BondVectors::getBondVectors() - not same amount of bond vectors as bonds?");
 
-  return returnlist;
+  map_is_dirty = false;
+  current_step_for_map = _step;
 }
 
@@ -76 +81 @@
 }
 
+std::vector<Vector> BondVectors::getAtomsBondVectorsAtStep(
+    const atom &_walker,
+    const size_t &_step) const
+{
+  if (map_is_dirty || (current_step_for_map != _step))
+    recalculateBondVectorsAtStep(_step);
+
+  std::vector<Vector> BondVectors;
+  // gather subset of BondVectors for the current atom
+  const BondList& ListOfBonds = _walker.getListOfBonds();
+  for(BondList::const_iterator bonditer = ListOfBonds.begin();
+      bonditer != ListOfBonds.end(); ++bonditer) {
+    const bond::ptr &current_bond = *bonditer;
+    const BondVectors::mapped_t::const_iterator bviter =
+        current_mapped_vectors.find(current_bond);
+    ASSERT( bviter != current_mapped_vectors.end(),
+        "ForceAnnealing() - cannot find current_bond ?");
+    ASSERT( bviter != current_mapped_vectors.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);
+
+  return BondVectors;
+}