Changeset c4afdf3

Timestamp:

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

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

15fc6a

Parents:

3f8238

git-author:

Frederik Heber <frederik.heber@…> (05/14/21 21:14:53)

git-committer:

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

Message:

Extended BindingModel by comparators.

• this allows placing them in sorted STL containers.
• TEST: Added unit test.

Location:

src

Files:

• Fragmentation/Homology/HomologyGraph.hpp (modified) (1 diff)
• Potentials/BindingModel.cpp (modified) (1 diff)
• Potentials/BindingModel.hpp (modified) (1 diff)
• Potentials/unittests/BindingModelUnitTest.cpp (added)
• Potentials/unittests/BindingModelUnitTest.hpp (added)
• Potentials/unittests/Makefile.am (modified) (4 diffs)

src/Fragmentation/Homology/HomologyGraph.hpp

@@ -127 +127 @@
   }
 
+  /** Checks whether this graph contains the given \a graph.
+   *
+   * Every edge must be present in this graph.
+   *
+   * \return true - graph is contained, false - else
+   */
+  bool contains(const HomologyGraph &graph) const {
+    for (edges_t::const_iterator iter = graph.edges.begin(); iter != graph.edges.end(); ++iter) {
+      edges_t::const_iterator finditer = edges.find(iter->first);
+      if (finditer == edges.end())
+        return false;
+      else if (finditer->second < iter->second)
+        return false;
+    }
+    return true;
+  }
+
   /** Checks whether this graph has \b exactly \a _times nodes with \a _number
    * atomic number.

src/Potentials/BindingModel.cpp

@@ -58 +58 @@
 {}
 
+bool BindingModel::operator<(const BindingModel &model) const {
+  if (graph.getEdges().empty()) {
+    return nodes < model.nodes;
+  } else
+    return graph.getEdges() < model.graph.getEdges();
+}
 
+bool BindingModel::operator>(const BindingModel &model) const  {
+  if (graph.getEdges().empty()) {
+    return nodes > model.nodes;
+  } else
+    return graph.getEdges() > model.graph.getEdges();
+}
+
+bool BindingModel::operator==(const BindingModel &model) const {
+  if (graph.getEdges().empty()) {
+    return nodes == model.nodes;
+  } else
+    return graph.getEdges() == model.graph.getEdges();
+}
+

src/Potentials/BindingModel.hpp

@@ -55 +55 @@
   const vector_nodes_t& getNodes() const { return nodes; }
 
+  // comparators (allows sorting and hence quicker finding in STL containers)
+  bool operator<(const BindingModel &model) const;
+  bool operator>(const BindingModel &model) const;
+  bool operator==(const BindingModel &model) const;
+  bool operator!=(const BindingModel &model) const {
+    return (!(*this == model));
+  }
+
 private:
   //!> the homology graph of this binding model

src/Potentials/unittests/Makefile.am

@@ -3 +3 @@
 
 POTENTIALSTESTSSOURCES = \
+        ../Potentials/unittests/BindingModelUnitTest.cpp \
         ../Potentials/unittests/CompoundPotentialUnitTest.cpp \
         ../Potentials/unittests/PartialNucleiChargeFitterUnitTest.cpp \
@@ -8 +9 @@
 
 POTENTIALSTESTSHEADERS = \
+        ../Potentials/unittests/BindingModelUnitTest.hpp \
         ../Potentials/unittests/CompoundPotentialUnitTest.hpp \
         ../Potentials/unittests/PartialNucleiChargeFitterUnitTest.hpp \
@@ -13 +15 @@
 
 POTENTIALSTESTS = \
+        BindingModelUnitTest \
         CompoundPotentialUnitTest \
         PartialNucleiChargeFitterUnitTest \
@@ -29 +32 @@
         $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
         $(BOOST_LIB)
+
+BindingModelUnitTest_SOURCES = \
+        ../Potentials/unittests/BindingModelUnitTest.cpp \
+        ../Potentials/unittests/BindingModelUnitTest.hpp
+BindingModelUnitTest_LDADD = \
+        ${POTENTIALSLIBS} \
+        ../libMolecuilderFragmentation.la \
+        ../libMolecuilderFragmentation_getFromKeysetStub.la
 
 CompoundPotentialUnitTest_SOURCES = \