Context Navigation

-              rcd77fc
+              rfb69e9
   /// prepare for OrthogonalSummation
+  // gather all present indices in AllIndices
+  IndexSet::ptr AllIndices(new IndexSet);
+  for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = KeySet.KeySets.begin();
+      iter != KeySet.KeySets.end(); ++iter)
+    for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
+        keyiter != (*iter).end(); ++keyiter) {
+      if (*keyiter != -1)
+        (*AllIndices) += *keyiter;
+    }
+  LOG(1, "INFO: AllIndices is " << AllIndices << ".");
+  // create container with all keysets
+  IndexSetContainer::ptr container(new IndexSetContainer(AllIndices));
+  for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = KeySet.KeySets.begin();
+      iter != KeySet.KeySets.end(); ++iter) {
+    IndexSet tempset;
+    for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
+        keyiter != (*iter).end(); ++keyiter)
+      if (*keyiter != -1)
+        tempset += *keyiter;
+    container->insert(tempset);
+  }
+  // forces need different keysets: they must include hydrogen
+  // (though without ones added by saturation)
+  // convert KeySetContainer to IndexSetContainer
+  IndexSetContainer::ptr container(new IndexSetContainer(KeySet));
   // create the map of all keysets
   SubsetMap::ptr subsetmap(new SubsetMap(*container));

src/Fragmentation/Summation/IndexSetContainer.hpp

-              rcd77fc
+              rfb69e9
 class IndexSetContainerTest;
+class KeySetsContainer;
 /**
 …
     SortedVector<IndexSet>(_instance)
   {}
+  /** Conversion constructor from a KeySetConntainer.
+   *
+   * We create the super set of all found key sets and then each single set,
+   * while always dropping indices equal to -1.
+   *
+   * @param _keysets keysets to turn into IndexSets
+   */
+  explicit IndexSetContainer(const KeySetsContainer &_keysets);
+private:
+  /** Helper function to get the super set out of a KeySetsContainer.
+   *
+   * @param _keysets keysets to construct super set for
+   * @return IndexSet that contains each index once that appears in the sets of \a _keysets
+   */
+  IndexSet::ptr& createSuperSet(const KeySetsContainer &_keysets) const;
+  //!> static instance for AllIndices such that createSuperSet may return a reference.
+  static IndexSet::ptr AllIndices;
 };
 //!> typedef for IndexSet instance stored as shared_ptr in SortedVector
 typedef IndexSetContainer::T_ptr IndexSet_ptr;

rcd77fc	rfb69e9
4	4	FRAGMENTATIONSUMMATIONSOURCE = \
5	5	Fragmentation/Summation/IndexSet.cpp \
	6	Fragmentation/Summation/IndexSetContainer.cpp \
6	7	Fragmentation/Summation/SubsetMap.cpp
7	8

-              rcd77fc
+              rfb69e9
 #include <boost/assign.hpp>
 #include <boost/foreach.hpp>
+#include "Fragmentation/KeySetsContainer.hpp"
 #ifdef HAVE_TESTRUNNER
 …
   CPPUNIT_ASSERT( !SV->ContainerSorted );
+}
+/** Unit tests for cstr(KeySetsContainer)
+ *
+ */
+void IndexSetContainerTest::KeySetContainerTest()
+{
+  KeySetsContainer keysets;
+  KeySetsContainer::IntVector vector1;
+  vector1 += 1,-1;
+  KeySetsContainer::IntVector vector2;
+  vector2 += -1,1,2,-1;
+  keysets.KeySets.push_back(vector1);
+  keysets.KeySets.push_back(vector2);
+  SV = new IndexSetContainer(keysets);
+  // check sets
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, SV->getContainer().size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)1, SV->getContainer()[0]->size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, SV->getContainer()[1]->size() );
+}

-              rcd77fc
+              rfb69e9
     CPPUNIT_TEST ( comparatorTest );
     CPPUNIT_TEST ( insertTest );
+    CPPUNIT_TEST ( KeySetContainerTest );
     CPPUNIT_TEST_SUITE_END();
 …
       void comparatorTest();
       void insertTest();
+      void KeySetContainerTest();
 private:

-              rcd77fc
+              rfb69e9
         ../Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp \
         ../Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp
+IndexSetContainerUnitTest_LDADD = ${FRAGMENTATIONSUMMATIONLIBS}
+IndexSetContainerUnitTest_LDADD = \
+        ../libMolecuilderFragmentation.la \
+        ../libMolecuilderHelpers.la \
+        ${FRAGMENTATIONSUMMATIONLIBS}
 OrthogonalSummationUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \

Note: See TracChangeset for help on using the changeset viewer.