Changeset 086e30

Timestamp:

May 7, 2016, 7:03:56 AM (9 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_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:

f6abb1

Parents:

fdfc52

git-author:

Frederik Heber <heber@…> (02/27/16 13:02:41)

git-committer:

Frederik Heber <heber@…> (05/07/16 07:03:56)

Message:

Added ParticleFactory and general StreamFactory.

• StreamFactory defines a template interface that instantiates registry items from a given stream.
• ParticleFactory creates particle instances.
• we need this to be compliant with new RegistrySerializer and -Deserializer.

Location:

src/Potentials

Files:

• Makefile.am (modified) (4 diffs)
• Particles/Particle.cpp (modified) (1 diff)
• Particles/Particle.hpp (modified) (2 diffs)
• Particles/ParticleFactory.cpp (added)
• Particles/ParticleFactory.hpp (added)
• Particles/StreamFactory_Particle.cpp (added)
• Particles/StreamFactory_Particle.hpp (added)
• StreamFactory.hpp (added)

src/Potentials/Makefile.am

@@ -4 +4 @@
 POTENTIALSSOURCE = \
   Potentials/CompoundPotential.cpp \
-  Potentials/PartialNucleiChargeFitter.cpp \
-  Potentials/ParticleTypeCheckers.cpp \
-  Potentials/Particles/Particle.cpp \
-  Potentials/Particles/ParticleRegistry.cpp \
-  Potentials/PotentialDeserializer.cpp \
-  Potentials/PotentialFactory.cpp \
-  Potentials/PotentialRegistry.cpp \
-  Potentials/PotentialSerializer.cpp \
-  Potentials/SerializablePotential.cpp \
   Potentials/InternalCoordinates/CoordinatorFactory.cpp \
   Potentials/InternalCoordinates/FourBody_ImproperAngle.cpp \
@@ -19 +10 @@
   Potentials/InternalCoordinates/ThreeBody_Angle.cpp \
   Potentials/InternalCoordinates/TwoBody_Length.cpp \
+  Potentials/PartialNucleiChargeFitter.cpp \
+  Potentials/ParticleTypeCheckers.cpp \
+  Potentials/Particles/Particle.cpp \
+  Potentials/Particles/ParticleFactory.cpp \
+  Potentials/Particles/ParticleRegistry.cpp \
+  Potentials/PotentialDeserializer.cpp \
+  Potentials/Particles/StreamFactory_Particle.cpp \
+  Potentials/PotentialFactory.cpp \
+  Potentials/PotentialRegistry.cpp \
+  Potentials/PotentialSerializer.cpp \
+  Potentials/SerializablePotential.cpp \
   Potentials/Specifics/ConstantPotential.cpp \
   Potentials/Specifics/FourBodyPotential_Improper.cpp \
@@ -44 +46 @@
   Potentials/ParticleTypeCheckers.hpp \
   Potentials/Particles/Particle.hpp \
+  Potentials/Particles/ParticleFactory.hpp \
   Potentials/Particles/ParticleRegistry.hpp \
+  Potentials/Particles/StreamFactory_Particle.hpp \
   Potentials/PotentialDeserializer.hpp \
   Potentials/PotentialFactory.hpp \
@@ -52 +56 @@
   Potentials/Specifics/PotentialTypes.hpp \
   Potentials/Specifics/PotentialTypes.def \
-  Potentials/Specifics/PotentialTypes.undef
+  Potentials/Specifics/PotentialTypes.undef \
+  Potentials/StreamFactory.hpp
 
 if CONDLEVMAR

src/Potentials/Particles/Particle.cpp

@@ -115 +115 @@
 }
 
+Particle::Particle(const periodentafel &_periode) :
+    periode(_periode),
+    charge(0.),
+    mass(0.),
+    dof(3),
+    atomic_number(-1),
+    sigma(0.),
+    epsilon(0.),
+    sigma_14(0.),
+    epsilon_14(0.)
+{
+  // not registered as it does not have a name yet
+}
+
 void Particle::stream_to(std::ostream &ost) const
 {

src/Potentials/Particles/Particle.hpp

@@ -82 +82 @@
 
 private:
+  //!> grant factory access to default cstor.
+  friend class ParticleFactory;
+
   /** Default constructor for class Particle.
    *
@@ -87 +90 @@
    * unique name.
    *
+   * \param _periode reference to periodentafel for looking up element nr
    */
-  Particle();
+  Particle(const periodentafel &_periode);
 
   /** Helper function to find index to a parameter name.