Changeset b60804 for src

Timestamp:

Oct 10, 2011, 4:58:25 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

35a25a

Parents:

d7d022

git-author:

Frederik Heber <heber@…> (09/09/11 13:12:21)

git-committer:

Frederik Heber <heber@…> (10/10/11 16:58:25)

Message:

Added serialization to class periodentafel.

• added unit test on comparison and serialization.
• FIX: removed inclusion of PeriodentafelUnitTest.hpp in periodentafel.hpp as forward declaration is sufficient.
• ComparisonTest and fix of operator==() for class periodentafel.

Location:

src

Files:

• analyzer.cpp (modified) (2 diffs)
• periodentafel.cpp (modified) (1 diff)
• periodentafel.hpp (modified) (4 diffs)
• unittests/PeriodentafelUnitTest.cpp (modified) (2 diffs)
• unittests/PeriodentafelUnitTest.hpp (modified) (2 diffs)

src/analyzer.cpp

@@ -23 +23 @@
 
 #include <cstring>
+#include <sstream>
+#include <fstream>
 #include <cmath>
 
@@ -54 +56 @@
   ForceMatrix ChiPASFragments;
   KeySetsContainer KeySet;
-  ofstream output;
-  ofstream output2;
-  ofstream output3;
-  ofstream output4;
-  ifstream input;
-  stringstream filename;
+  std::ofstream output;
+  std::ofstream output2;
+  std::ofstream output3;
+  std::ofstream output4;
+  std::ifstream input;
+  std::stringstream filename;
   time_t t = time(NULL);
   struct tm *ts = localtime(&t);
   char *datum = asctime(ts);
-  stringstream Orderxrange;
-  stringstream Fragmentxrange;
-  stringstream yrange;
+  std::stringstream Orderxrange;
+  std::stringstream Fragmentxrange;
+  std::stringstream yrange;
   char *dir = NULL;
   bool NoHessian = false;

src/periodentafel.cpp

@@ -598 +598 @@
     return result;
 };
+
+/** Comparison operator for periodentafel.
+ *
+ * @param other other instance to compare to
+ * @return true when both contain same elements
+ */
+bool periodentafel::operator==(const periodentafel &other) const
+{
+  // there are only pointers in the elementSet, hence we have to compare ourselves
+  if (elements.size() != other.elements.size()) return false;
+  const_iterator iter = elements.begin();
+  const_iterator otheriter = other.elements.begin();
+  for (;(iter != elements.end()) && (otheriter != other.elements.end());
+      ++iter, ++otheriter) {
+    bool status = true;
+    status = status && (iter->first == otheriter->first);
+    status = status && (*(iter->second) == *(otheriter->second));
+    if (!status) {
+      std::cout << *(iter->second) << " not equal to " << *(otheriter->second) << "." << std::endl;
+      return false;
+    }
+//    else
+//      std::cout << (iter->second)->getName() << " are equal to " << (otheriter->second)->getName() << "." << std::endl;
+  }
+  if (strncmp(header1, other.header1, MAXSTRINGSIZE) != 0) return false;
+  if (strncmp(header2, other.header2, MAXSTRINGSIZE) != 0) return false;
+  return true;
+}

src/periodentafel.hpp

@@ -13 +13 @@
 #include <string>
 
-#include "unittests/PeriodentafelUnitTest.hpp"
 #include "Helpers/defs.hpp"
 #include "types.hpp"
+
+#include "boost/serialization/array.hpp"
+#include "boost/serialization/map.hpp"
 
 /****************************************** forward declarations *****************************/
@@ -29 +31 @@
   /******* Types *********/
   friend class periodentafelTest;
-  private:
-    typedef std::map<atomicNumber_t,element*> elementSet;
-  public:
-    typedef elementSet::iterator iterator;
-    typedef elementSet::const_iterator const_iterator;
-    typedef std::reverse_iterator<const_iterator> reverse_iterator;
-  public:
+private:
+  typedef std::map<atomicNumber_t,element*> elementSet;
+public:
+  typedef elementSet::iterator iterator;
+  typedef elementSet::const_iterator const_iterator;
+  typedef std::reverse_iterator<const_iterator> reverse_iterator;
 
-    char header1[MAXSTRINGSIZE]; //!< store first header line
-    char header2[MAXSTRINGSIZE]; //!< store second header line
-
+  /******* Functions *********/
+public:
   periodentafel();
   ~periodentafel();
@@ -60 +60 @@
   bool StorePeriodentafel(const char * const path) const;
 
-  private:
+  bool operator==(const periodentafel &other) const;
 
-  bool LoadColorDatabase(istream &input);
+  bool operator!=(const periodentafel &other) const {
+    return !(*this == other);
+  }
+
+private:
+  friend class boost::serialization::access;
+  // serialization
+  template<class Archive>
+  void serialize(Archive & ar, const unsigned int version)
+  {
+    ar & boost::serialization::make_array<char>(header1, MAXSTRINGSIZE);
+    ar & boost::serialization::make_array<char>(header2, MAXSTRINGSIZE);
+    ar & elements;
+  }
+
+  bool LoadColorDatabase(std::istream &input);
   bool LoadElementsDatabase(std::istream &input);
   bool LoadElectronegativityDatabase(std::istream &input);
@@ -70 +85 @@
   bool LoadHBondLengthsDatabase(std::istream &input);
 
-    elementSet elements;
+  /******* Variables *********/
+private:
+  char header1[MAXSTRINGSIZE]; //!< store first header line
+  char header2[MAXSTRINGSIZE]; //!< store second header line
+
+  elementSet elements;
 };
 
-
 #endif /*PERIODENTAFEL_HPP_*/

src/unittests/PeriodentafelUnitTest.cpp

@@ -35 +35 @@
 
 #include "PeriodentafelUnitTest.hpp"
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
 
 #ifdef HAVE_TESTRUNNER
@@ -102 +106 @@
     CPPUNIT_ASSERT( (ElementRunner->second->getNumber() == Z++) && "element is missing in sequence");
 };
+
+/** UnitTest for serialization
+ *
+ */
+void periodentafelTest::ComparisonTest()
+{
+  periodentafel *newtafel = new periodentafel();
+
+  CPPUNIT_ASSERT (*newtafel == *tafel );
+
+  element *Elemental = new element();
+  newtafel->AddElement((element * const)Elemental);
+
+  CPPUNIT_ASSERT (*newtafel != *tafel );
+
+  delete newtafel;
+}
+
+std::string gatherUndoInformation()
+{
+  // create undo state
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  oa << World::getInstance().getPeriode();
+  return undostream.str();
+}
+
+/** UnitTest for serialization
+ *
+ */
+void periodentafelTest::SerializeTest()
+{
+  // write element to stream
+  std::stringstream stream(gatherUndoInformation());
+//  boost::archive::text_oarchive oa(stream);
+//  oa << World::getInstance().getPeriode();
+//  //oa << tafel;
+//
+//  //std::cout << "Contents of archive is " << stream.str() << std::endl;
+//
+//  // create and open an archive for input
+  boost::archive::text_iarchive ia(stream);
+  // read class state from archive
+  periodentafel * newtafel;
+
+  ia >> newtafel;
+
+  CPPUNIT_ASSERT (*tafel == *newtafel);
+}

src/unittests/PeriodentafelUnitTest.hpp

@@ -27 +27 @@
     CPPUNIT_TEST ( AddRemoveTest );
     CPPUNIT_TEST ( LoadStoreTest );
+    CPPUNIT_TEST ( ComparisonTest );
+    CPPUNIT_TEST ( SerializeTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -34 +36 @@
       void AddRemoveTest();
       void LoadStoreTest();
+      void ComparisonTest();
+      void SerializeTest();
 
 private: