Changeset d7d022 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:

b60804

Parents:

bae8b0

git-author:

Frederik Heber <heber@…> (09/09/11 12:02:18)

git-committer:

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

Message:

Added serialization functionality to class element.

• also added extensive unit test on class element.
• we use boost::serialization.

Location:

src

Files:

• UIElements/Makefile.am (modified) (1 diff)
• element.cpp (modified) (1 diff)
• element.hpp (modified) (1 diff)
• unittests/ElementUnitTest.cpp (added)
• unittests/ElementUnitTest.hpp (added)
• unittests/Makefile.am (modified) (5 diffs)

src/UIElements/Makefile.am

@@ -272 +272 @@
         libMolecuilderRandomNumbers.la \
         ${CodePatterns_LIBS} \
+        $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
         $(BOOST_PROGRAM_OPTIONS_LDFLAGS) $(BOOST_PROGRAM_OPTIONS_LIBS) \
         $(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_FILESYSTEM_LIBS) \

src/element.cpp

@@ -205 +205 @@
 }
 
+/** Comparison operator for stub of Element.
+ *
+ * @param other other instance to compare to
+ * @return true if all member variables have the same contents.
+ */
+bool element::operator==(const element &other) const
+{
+  if (mass != other.mass) return false;
+  if (CovalentRadius != other.CovalentRadius) return false;
+  if (Electronegativity != other.Electronegativity) return false;
+  if (VanDerWaalsRadius != other.VanDerWaalsRadius) return false;
+  if (Z != other.Z) return false;
+  if (period != other.period) return false;
+  if (group != other.group) return false;
+  if (block != other.block) return false;
+  if (Valence != other.Valence) return false;
+  if (NoValenceOrbitals != other.NoValenceOrbitals) return false;
+  for (size_t i = 0; i < 3; ++i)
+    if (HBondDistance[i] != other.HBondDistance[i]) return false;
+  for (size_t i = 0; i < 3; ++i)
+    if (HBondAngle[i] != other.HBondAngle[i]) return false;
+  for (size_t i = 0; i < 3; ++i)
+    if (color[i] != other.color[i]) return false;
+  if (name != other.name) return false;
+  if (symbol != other.symbol) return false;
+  return true;
+}
+
 std::ostream &operator<<(std::ostream &ost,const element &elem){
   ost << elem.getName() << "(" << elem.getNumber() << ")";
   return ost;
 }
+

src/element.hpp

@@ -63 +63 @@
     bool Checkout(std::ostream * const out, const int No, const int NoOfAtoms) const;
 
+    bool operator==(const element &other) const;
+
+    bool operator!=(const element &other) const {
+      return !(*this == other);
+    }
+
   private:
+    friend class boost::serialization::access;
+    // serialization
+    template<class Archive>
+    void serialize(Archive & ar, const unsigned int version)
+    {
+      ar & mass;
+      ar & CovalentRadius;
+      ar & Electronegativity;
+      ar & VanDerWaalsRadius;
+      ar & Z;
+      ar & period;
+      ar & group;
+      ar & block;
+      ar & Valence;
+      ar & NoValenceOrbitals;
+      ar & boost::serialization::make_array<double>(HBondDistance, 3);
+      ar & boost::serialization::make_array<double>(HBondAngle, 3);
+      ar & boost::serialization::make_array<unsigned char>(color, 3);
+      ar & name;
+      ar & symbol;
+    }
+
     double mass;    //!< mass in g/mol
     double CovalentRadius;  //!< covalent radius

src/unittests/Makefile.am

@@ -27 +27 @@
   BoxUnitTest \
   CountBondsUnitTest \
+  ElementUnitTest \
   FormulaUnittest \
   LinkedCellUnitTest \
@@ -45 +46 @@
 BOOST_LIB = \
         $(BOOST_PROGRAM_OPTIONS_LDFLAGS) $(BOOST_PROGRAM_OPTIONS_LIBS) \
-        $(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_FILESYSTEM_LIBS)
+        $(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_FILESYSTEM_LIBS) \
+        $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS)
 
 ALLLIBS = \
@@ -70 +72 @@
   BoxUnitTest.cpp \
   CountBondsUnitTest.cpp \
+  ElementUnitTest.cpp \
   FormulaUnitTest.cpp \
   LinkedCellUnitTest.cpp \
@@ -95 +98 @@
   BoxUnitTest.hpp \
   CountBondsUnitTest.hpp \
+  ElementUnitTest.hpp \
   FormulaUnitTest.hpp \
   LinkedCellUnitTest.hpp \
@@ -140 +144 @@
 CountBondsUnitTest_LDADD = ${ALLLIBS}
 
+ElementUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ElementUnitTest.cpp \
+        ../element.cpp \
+        ElementUnitTest.hpp \
+        ../element.hpp
+ElementUnitTest_LDADD = \
+        $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS)
+
 FormulaUnittest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
         FormulaUnitTest.cpp \