Changeset 545446 for src/Fragmentation/Automation/Jobs/MPQCCommandJob.cpp

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).

File:

• src/Fragmentation/Automation/Jobs/MPQCCommandJob.cpp (modified) (3 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)