Changeset be20db for src/Potentials/PotentialTrainer.cpp

Timestamp:

Oct 3, 2016, 11:13:32 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPotential_needs_atomicnumbers

Children:

0b7036

Parents:

c93e58

git-author:

Frederik Heber <heber@…> (10/03/16 10:35:00)

git-committer:

Frederik Heber <heber@…> (10/03/16 11:13:32)

Message:

ParticleType_t is now an unsigned int.

• this allows direct use of atomicNumber_t and also signed integers dont' make much sense for a particle type, i.e. an id.

File:

• src/Potentials/PotentialTrainer.cpp (modified) (2 diffs)

src/Potentials/PotentialTrainer.cpp

@@ -198 +198 @@
   ASSERT( !types.empty(),
       "getFirstGraphwithSpecifiedElements() - charges is empty?");
-  // create charges
-  Fragment::charges_t charges;
-  charges.resize(types.size());
-  std::transform(types.begin(), types.end(),
-      charges.begin(), boost::lambda::_1);
+
   // convert into count map
-  Extractors::elementcounts_t counts_per_charge =
-      Extractors::_detail::getElementCounts(charges);
-  ASSERT( !counts_per_charge.empty(),
-      "getFirstGraphwithSpecifiedElements() - charge counts are empty?");
-  LOG(1, "DEBUG: counts_per_charge is " << counts_per_charge << ".");
+  Extractors::elementcounts_t counts_per_element =
+      Extractors::_detail::getElementCounts(types);
+  ASSERT( !counts_per_element.empty(),
+      "getFirstGraphwithSpecifiedElements() - element counts are empty?");
+  LOG(1, "DEBUG: counts_per_element is " << counts_per_element << ".");
   // we want to check each (unique) key only once
   HomologyContainer::const_key_iterator olditer = homologies.key_end();
@@ -221 +217 @@
     // check whether we have the same set of atomic numbers
     const HomologyGraph::nodes_t &nodes = (*iter).getNodes();
-    Extractors::elementcounts_t nodes_counts_per_charge;
+    Extractors::elementcounts_t nodes_counts_per_element;
     for (HomologyGraph::nodes_t::const_iterator nodeiter = nodes.begin();
         nodeiter != nodes.end(); ++nodeiter) {
       const Extractors::element_t elem = nodeiter->first.getAtomicNumber();
       const std::pair<Extractors::elementcounts_t::iterator, bool> inserter =
-          nodes_counts_per_charge.insert( std::make_pair(elem, (Extractors::count_t)nodeiter->second ) );
+          nodes_counts_per_element.insert( std::make_pair(elem, (Extractors::count_t)nodeiter->second ) );
       if (!inserter.second)
         inserter.first->second += (Extractors::count_t)nodeiter->second;
     }
-    LOG(1, "DEBUG: Node (" << *iter << ")'s counts_per_charge is " << nodes_counts_per_charge << ".");
-    if (counts_per_charge == nodes_counts_per_charge)
+    LOG(1, "DEBUG: Node (" << *iter << ")'s counts_per_element is " << nodes_counts_per_element << ".");
+    if (counts_per_element == nodes_counts_per_element)
       return *iter;
   }