Changeset 825d33 for src/Dynamics/BondVectors.cpp

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:

c1c6cb

Parents:

9861d0

git-author:

Frederik Heber <frederik.heber@…> (06/29/17 14:53:38)

git-committer:

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

Message:

Extracted calculation of weights per atom into BondVectors.

File:

• src/Dynamics/BondVectors.cpp (modified) (3 diffs)

src/Dynamics/BondVectors.cpp

@@ -39 +39 @@
 
 #include <algorithm>
+#include <functional>
 #include <iterator>
+#include <numeric>
 
 #include "CodePatterns/Assert.hpp"
@@ -46 +48 @@
 #include "Atom/atom.hpp"
 #include "Bond/bond.hpp"
+#include "Helpers/defs.hpp"
 
 void BondVectors::recalculateBondVectorsAtStep(
@@ -107 +110 @@
   return BondVectors;
 }
+
+BondVectors::weights_t BondVectors::getWeightsForAtomAtStep(
+    const atom &_walker,
+    const size_t &_step) const
+{
+  const std::vector<Vector> BondVectors =
+      getAtomsBondVectorsAtStep(_walker, _step);
+
+  weights_t weights;
+  for (std::vector<Vector>::const_iterator iter = BondVectors.begin();
+      iter != BondVectors.end(); ++iter) {
+    std::vector<double> scps;
+    scps.reserve(BondVectors.size());
+    std::transform(
+        BondVectors.begin(), BondVectors.end(),
+        std::back_inserter(scps),
+        boost::bind(static_cast< double (*)(double) >(&fabs),
+            boost::bind(&Vector::ScalarProduct, boost::cref(*iter), _1))
+        );
+    const double scp_sum = std::accumulate(scps.begin(), scps.end(), 0.);
+    ASSERT( (scp_sum-1.) > -MYEPSILON,
+        "ForceAnnealing() - sum of weights must be equal or larger one but is "
+        +toString(scp_sum));
+    weights.push_back( 1./scp_sum );
+  }
+  LOG(4, "DEBUG: Weights for atom #" << _walker.getId() << ": " << weights);
+
+  // for testing we check whether all weighted scalar products now come out as 1.
+#ifndef NDEBUG
+  for (std::vector<Vector>::const_iterator iter = BondVectors.begin();
+      iter != BondVectors.end(); ++iter) {
+    std::vector<double> scps;
+    scps.reserve(BondVectors.size());
+    std::transform(
+        BondVectors.begin(), BondVectors.end(),
+        weights.begin(),
+        std::back_inserter(scps),
+        boost::bind(static_cast< double (*)(double) >(&fabs),
+            boost::bind(std::multiplies<double>(),
+                boost::bind(&Vector::ScalarProduct, boost::cref(*iter), _1),
+                _2))
+        );
+    const double scp_sum = std::accumulate(scps.begin(), scps.end(), 0.);
+    ASSERT( fabs(scp_sum - 1.) < MYEPSILON,
+        "ForceAnnealing::operator() - for BondVector "+toString(*iter)
+        +" we have weighted scalar product of "+toString(scp_sum)+" != 1.");
+  }
+#endif
+  return weights;
+}