Changeset 2e31b5 for src/Fragmentation/KeySetsContainer.cpp

Timestamp:

Sep 1, 2016, 8:33:13 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Gui_Fixes

Children:

564621

Parents:

eb555b

git-author:

Frederik Heber <heber@…> (09/01/16 20:31:45)

git-committer:

Frederik Heber <heber@…> (09/01/16 20:33:13)

Message:

tempcommit: FIX: KeySetsContainer::insert(KeySetsContainer&) was not fully working.

• sets were simply appended and according to their index sets.
• this works for normal index sets but not for forceindexsets, which have the additional (excluded) hydrogens that take not part when counting the bond order.
• As FragmentationResultsContainer relied on index and forceindex to have the same fragment order, this was no longer true.
• TEMPCOMMIT: This needs a suitable unit test!

File:

• src/Fragmentation/KeySetsContainer.cpp (modified) (1 diff)

src/Fragmentation/KeySetsContainer.cpp

@@ -247 +247 @@
 void KeySetsContainer::insert(const KeySetsContainer &other)
 {
-  KeySets.reserve(KeySets.size()+other.KeySets.size());
-  AtomCounter.reserve(AtomCounter.size()+other.AtomCounter.size());
-  for (ArrayOfIntVectors::const_iterator iter = other.KeySets.begin();
-      iter != other.KeySets.end(); ++iter)
-    insert(*iter, iter->size());
+  // append sets and their atom count
+  KeySets.insert(KeySets.end(), other.KeySets.begin(), other.KeySets.end());
+  AtomCounter.insert(AtomCounter.end(), other.AtomCounter.begin(), other.AtomCounter.end());
+
+  // ASSUME: that the fragments inside other are number consecutively
+
+  // find the smallest number
+  int smallest_index = std::numeric_limits<int>::max();
+  for(size_t i=0;i<other.OrderSet.size();++i)
+    for(IntVector::const_iterator iter = other.OrderSet[i].begin();
+        iter != other.OrderSet[i].end(); ++iter)
+      smallest_index = std::min(smallest_index, (*iter));
+
+  // renumber incoming fragments and insert into OrderSets
+  int nr_fragments = 0;
+  for(size_t i=0;i<other.OrderSet.size();++i) {
+    for(IntVector::const_iterator iter = other.OrderSet[i].begin();
+        iter != other.OrderSet[i].end(); ++iter) {
+      if (i >= OrderSet.size() )
+        OrderSet.resize(i+1);
+      OrderSet[i].push_back((*iter)+FragmentCounter-smallest_index);
+      if (i >= FragmentsPerOrder.size())
+        FragmentsPerOrder.resize(i+1);
+      ++(FragmentsPerOrder[i]);
+    }
+    nr_fragments += other.OrderSet[i].size();
+  }
+  FragmentCounter += nr_fragments;
 }