Changeset 545446 for src

Timestamp:

Jun 27, 2012, 4:07:20 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:

bf56f6

Parents:

ff60cfa

git-author:

Frederik Heber <heber@…> (02/15/12 14:17:54)

git-committer:

Frederik Heber <heber@…> (06/27/12 16:07:20)

Message:

Added serialization capability to MPQCCommandJob.

• added unit test and operator==() (including test).

Location:

src/Fragmentation/Automation

Files:

• Jobs/MPQCCommandJob.cpp (modified) (3 diffs)
• Jobs/MPQCCommandJob.hpp (modified) (3 diffs)
• unittests/MPQCCommandJobUnitTest.cpp (modified) (1 diff)
• unittests/MPQCCommandJobUnitTest.hpp (modified) (2 diffs)

src/Fragmentation/Automation/Jobs/MPQCCommandJob.cpp

@@ -20 +20 @@
 #include "CodePatterns/MemDebug.hpp"
 
+// include headers that implement a archive in simple text format
+// otherwise BOOST_CLASS_EXPORT_IMPLEMENT has no effect
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
 #include "MPQCCommandJob.hpp"
 
@@ -37 +42 @@
 const std::string MPQCCommandJob::keyword_hartreefock_forces("Total Gradient");
 const std::string MPQCCommandJob::keyword_moellerplesset_forces("Total MP2 gradient [au]:");
+
+/** Default constructor for class MPQCCommandJob.
+ *
+ */
+MPQCCommandJob::MPQCCommandJob()
+{}
 
 /** Constructor for class MPQCCommandJob.
@@ -124 +135 @@
   return s;
 }
+
+bool MPQCCommandJob::operator==(const MPQCCommandJob &other) const
+{
+  if (data != other.data) {
+    LOG(2, "INFO: data's of both MPQCCommandJob don't match.");
+    return false;
+  }
+  return (static_cast<const SystemCommandJob &>(*this)
+      == static_cast<const SystemCommandJob &>(other));
+}
+
+
+// we need to explicitly instantiate the serialization functions as
+// its is only serialized through its base class FragmentJob
+BOOST_CLASS_EXPORT_IMPLEMENT(MPQCCommandJob)

src/Fragmentation/Automation/Jobs/MPQCCommandJob.hpp

@@ -13 +13 @@
 #include <config.h>
 #endif
+
+#include <boost/serialization/export.hpp>
 
 #include <string>
@@ -34 +36 @@
   ~MPQCCommandJob();
 
+  bool operator==(const MPQCCommandJob &other) const;
+
+  bool operator!=(const MPQCCommandJob &other) const {
+    return !(*this == other);
+  }
+
+private:
+  //!> private default cstor only for serializatio
+  MPQCCommandJob();
+
+  friend class boost::serialization::access;
+  // serialization
+  template <typename Archive>
+  void serialize(Archive& ar, const unsigned int version)
+  {
+    ar & boost::serialization::base_object<SystemCommandJob>(*this);
+    ar & data;
+  }
+
 private:
   //!> class that contains energy and forces and serialization capabilities
@@ -45 +66 @@
 };
 
+// we need to give this class a unique key for serialization
+// its is only serialized through its base class FragmentJob
+BOOST_CLASS_EXPORT_KEY(MPQCCommandJob)
 
 #endif /* MPQCCOMMANDJOB_HPP_ */

src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.cpp

@@ -127 +127 @@
   CPPUNIT_ASSERT( data == extractedData );
 }
+
+/** UnitTest for operator==()
+ */
+void MPQCCommandJobTest::operatorTest()
+{
+  MPQCCommandJob otherJob(std::string("empty"), 1);
+
+  // ascertain equality
+  CPPUNIT_ASSERT( *job == otherJob );
+
+  // parse results
+  FragmentResult::ptr result = job->extractResult(resultstring);
+
+  // ascertain unequality as now data should differ
+  CPPUNIT_ASSERT( *job != otherJob );
+}
+
+/** UnitTest for serialization
+ */
+void MPQCCommandJobTest::serializationTest()
+{
+  // parse results
+  FragmentResult::ptr result = job->extractResult(resultstring);
+
+  // serialize
+  std::stringstream outputstream;
+  boost::archive::text_oarchive oa(outputstream);
+  oa << job;
+
+  // deserialize
+  MPQCCommandJob *extractedJob;
+  std::stringstream returnstream(outputstream.str());
+  boost::archive::text_iarchive ia(returnstream);
+  ia >> extractedJob;
+
+  CPPUNIT_ASSERT( *job == *extractedJob );
+
+  delete extractedJob;
+}

src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.hpp

@@ -27 +27 @@
     CPPUNIT_TEST_SUITE( MPQCCommandJobTest) ;
     CPPUNIT_TEST ( extractStringTest );
+    CPPUNIT_TEST ( operatorTest );
+    CPPUNIT_TEST ( serializationTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -33 +35 @@
       void tearDown();
       void extractStringTest();
+      void operatorTest();
+      void serializationTest();
 
 private: