Changeset be20db for src/Potentials/CompoundPotential.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/CompoundPotential.cpp (modified) (2 diffs)

src/Potentials/CompoundPotential.cpp

@@ -70 +70 @@
         potential->getParticleTypes();
 
-    // 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(2, "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(2, "DEBUG: counts_per_element is " << counts_per_element << ".");
 
     // check whether graph contains suitable types
-    Extractors::elementcounts_t::const_iterator countiter = counts_per_charge.begin();
-    for (; countiter != counts_per_charge.end(); ++countiter)
+    Extractors::elementcounts_t::const_iterator countiter = counts_per_element.begin();
+    for (; countiter != counts_per_element.end(); ++countiter)
       if (!graph.hasGreaterEqualTimesAtomicNumber(
           static_cast<size_t>(countiter->first),
@@ -91 +86 @@
         break;
     // if we have a match for every count, store model
-    if( countiter == counts_per_charge.end()) {
+    if( countiter == counts_per_element.end()) {
       LOG(1, "INFO: Potential " << potentialiter->first << " matches with fragment.");
       models.push_back(static_cast<FunctionModel*>(potential));