Changeset d9e1d1 for src/Actions/AnalysisAction/PairCorrelationAction.cpp

Timestamp:

Apr 23, 2021, 8:34:11 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

ef0f8f

Parents:

addb51

git-author:

Frederik Heber <frederik.heber@…> (10/03/20 21:20:26)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:34:11)

Message:

Extending PairCorrelation to correlate element and set of atoms.

• one may also correlate an element with a selected set of atoms.
• TEST: Added regression test case.

File:

• src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) (1 diff)

src/Actions/AnalysisAction/PairCorrelationAction.cpp

@@ -68 +68 @@
   binoutput.open(params.binoutputname.get().string().c_str());
   PairCorrelationMap *correlationmap = NULL;
-  ASSERT(params.elements.get().size() == 2,
-      "AnalysisPairCorrelationAction::performCall() - Exactly two elements are required for pair correlation.");
-  std::vector<const element *>::const_iterator elemiter = params.elements.get().begin();
-  const World::ConstAtomComposite atoms_first =
-      const_cast<const World &>(World::getInstance()).getAllAtoms(AtomByType(*(elemiter++)));
-  const World::ConstAtomComposite atoms_second =
-      const_cast<const World &>(World::getInstance()).getAllAtoms(AtomByType(*(elemiter++)));
-  ASSERT(elemiter == params.elements.get().end(),
-      "AnalysisPairCorrelationAction::performCall() - Exactly two elements are required for pair correlation.");
+  World::ConstAtomComposite atoms_first;
+  World::ConstAtomComposite atoms_second;
+  if (params.elements.get().size() == 2) {
+    std::vector<const element *>::const_iterator elemiter = params.elements.get().begin();
+    atoms_first = World::getConstInstance().getAllAtoms(AtomByType(*(elemiter++)));
+    if (elemiter != params.elements.get().end()) {
+      atoms_second = World::getConstInstance().getAllAtoms(AtomByType(*(elemiter++)));
+    } else {
+      atoms_second = World::getConstInstance().getSelectedAtoms();
+    }
+  } else if (params.elements.get().size() == 1) {
+    std::vector<const element *>::const_iterator elemiter = params.elements.get().begin();
+    atoms_first = World::getConstInstance().getSelectedAtoms();
+    atoms_second = World::getConstInstance().getAllAtoms(AtomByType(*(elemiter++)));
+  } else {
+    STATUS("Either one or two elements must be given.");
+    return Action::failure;
+  }
   double max_distance = params.BinEnd.get();
   if (params.BinEnd.get() <= 0.) {