Changeset c98620 for src/Potentials/CompoundPotential.cpp

Timestamp:

May 19, 2021, 7:06:29 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

9b0dcd

Parents:

698185

git-author:

Frederik Heber <frederik.heber@…> (05/19/21 11:00:24)

git-committer:

Frederik Heber <frederik.heber@…> (05/19/21 19:06:29)

Message:

FIX: StreamFactory did not set BindingModel.

• we streamed into a default potential instance but this does not set the BindingModel. Now, we use the particle types from that deseralized instance and instantiate a new potential that then also generates the BindingModel.
• added output operator to BindingModel.
• TEST: This fixes the fit-compound-potential regression test case.

File:

• src/Potentials/CompoundPotential.cpp (modified) (3 diffs)

src/Potentials/CompoundPotential.cpp

@@ -62 +62 @@
   // look though graph and place all matching FunctionModel's in
   // PotentialRegistry in models
-  PotentialRegistry::const_iterator potentialiter =
-      PotentialRegistry::getInstance().getBeginIter();
-  while (potentialiter != PotentialRegistry::getInstance().getEndIter()) {
+  for(PotentialRegistry::const_iterator potentialiter = PotentialRegistry::getInstance().getBeginIter();
+    potentialiter != PotentialRegistry::getInstance().getEndIter(); ++potentialiter) {
     // get model and types
     EmpiricalPotential * const potential = potentialiter->second;
@@ -73 +72 @@
     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_element.begin();
-    for (; countiter != counts_per_element.end(); ++countiter)
-      if (!graph.hasGreaterEqualTimesAtomicNumber(
+    bool status = true;
+    for (Extractors::elementcounts_t::const_iterator countiter = counts_per_element.begin();
+        (countiter != counts_per_element.end()) && (status); ++countiter)
+      status = status & (graph.hasGreaterEqualTimesAtomicNumber(
           static_cast<size_t>(countiter->first),
           static_cast<size_t>(countiter->second))
-          )
-        break;
-    // if we have a match for every count, store model
-    if( countiter == counts_per_element.end()) {
-      LOG(1, "INFO: Potential " << potentialiter->first << " matches with fragment.");
+          );
+    // check whether graph contains all necessary edges
+    status &= graph.contains(potential->getBindingModel().getGraph());
+
+    // if we have a matched all nodes and edges, store model
+    if( status) {
+      LOG(1, "INFO: Potential " << potential->getName() << " matches with fragment.");
       models.push_back(static_cast<FunctionModel*>(potential));
       particletypes_per_model.push_back(types);
     }
-    ++potentialiter;
   }
 
@@ -430 +429 @@
   ASSERT(!returnresults.empty(),
       "CompoundPotential::parameter_derivative() - could not determine derivative for index "
-      +toString(index)+". This typically indicates that the derivative of the parameter of "
-      +" a model should be evaluated which has not arguments in the partial argument list.");
+      +toString(index)+". This typically indicates that a parameter derivative of "
+      +"a model is evaluated which has no arguments in the partial argument list.");
   return returnresults;
 }