Changeset 713888

Timestamp:

Jul 8, 2013, 2:22:03 PM (12 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:

a82d33

Parents:

acc9b1

git-author:

Frederik Heber <heber@…> (05/09/13 18:27:17)

git-committer:

Frederik Heber <heber@…> (07/08/13 14:22:03)

Message:

Made PotentialFactory friend of all specific potentials and added default cstor.

Location:

src/Potentials

Files:

• EmpiricalPotential.hpp (modified) (1 diff)
• SerializablePotential.cpp (modified) (1 diff)
• SerializablePotential.hpp (modified) (1 diff)
• Specifics/ConstantPotential.hpp (modified) (3 diffs)
• Specifics/ManyBodyPotential_Tersoff.cpp (modified) (1 diff)
• Specifics/ManyBodyPotential_Tersoff.hpp (modified) (4 diffs)
• Specifics/PairPotential_Angle.hpp (modified) (3 diffs)
• Specifics/PairPotential_Harmonic.hpp (modified) (3 diffs)
• Specifics/PairPotential_Morse.hpp (modified) (3 diffs)

src/Potentials/EmpiricalPotential.hpp

@@ -72 +72 @@
    */
   virtual derivative_components_t derivative(const arguments_t &arguments) const=0;
+
+protected:
+  /** Default constructor for class EmpiricalPotential.
+   *
+   * Callable only by derived functions.
+   *
+   */
+  EmpiricalPotential()
+  {}
+
+
 };
 

src/Potentials/SerializablePotential.cpp

@@ -49 +49 @@
 
 #include "Potentials/Exceptions.hpp"
+
+SerializablePotential::SerializablePotential() :
+  ParticleTypes()
+{}
 
 std::ostream& operator<<(std::ostream &ost, const SerializablePotential &potential)

src/Potentials/SerializablePotential.hpp

@@ -146 +146 @@
   }
 
+protected:
+  /** Default constructor for class EmpiricalPotential.
+   *
+   * Callable only by derived functions.
+   *
+   */
+  SerializablePotential();
+
 private:
 

src/Potentials/Specifics/ConstantPotential.hpp

@@ -19 +19 @@
 #include "Potentials/EmpiricalPotential.hpp"
 
+class PotentialFactory;
 class TrainingData;
 
@@ -32 +33 @@
   //!> grant unit test access to internal parts
   friend class ConstantPotentialTest;
+  //!> grant PotentialFactory access to default cstor
+  friend class PotentialFactory;
   // some repeated typedefs to avoid ambiguities
   typedef FunctionModel::arguments_t arguments_t;
@@ -38 +41 @@
   typedef EmpiricalPotential::derivative_components_t derivative_components_t;
   typedef FunctionModel::parameters_t parameters_t;
+private:
+  /** Private default constructor.
+   *
+   * This prevents creation of potential without set ParticleTypes_t.
+   *
+   */
+  ConstantPotential() {}
+
 public:
   ConstantPotential(const ParticleTypes_t &_ParticleTypes);

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -77 +77 @@
     ;
 const std::string ManyBodyPotential_Tersoff::potential_token("tersoff");
+
+ManyBodyPotential_Tersoff::ManyBodyPotential_Tersoff() :
+    EmpiricalPotential(),
+    R(3.2),
+    S(3.5),
+    lambda3(0.),
+    alpha(0.),
+    chi(1.),
+    omega(1.),
+    triplefunction(&Helpers::NoOp_Triplefunction)
+{}
 
 ManyBodyPotential_Tersoff::ManyBodyPotential_Tersoff(

src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

@@ -20 +20 @@
 #include "Potentials/EmpiricalPotential.hpp"
 
+class PotentialFactory;
 class TrainingData;
 
@@ -34 +35 @@
   //!> grant unit test access to internal parts
   friend class ManyBodyPotential_TersoffTest;
+  //!> grant PotentialFactory access to default cstor
+  friend class PotentialFactory;
   // some repeated typedefs to avoid ambiguities
   typedef FunctionModel::arguments_t arguments_t;
@@ -40 +43 @@
   typedef EmpiricalPotential::derivative_components_t derivative_components_t;
   typedef FunctionModel::parameters_t parameters_t;
+private:
+  /** Private default constructor.
+   *
+   * This prevents creation of potential without set ParticleTypes_t.
+   *
+   */
+  ManyBodyPotential_Tersoff();
+
 public:
   /** Constructor for class ManyBodyPotential_Tersoff.
@@ -185 +196 @@
   void setTriplefunction(triplefunction_t &_triplefunction)
   { triplefunction = _triplefunction;  }
-
-private:
-  /** Prohibit private default constructor.
-   *
-   * We essentially need the triplefunction, hence without this function cannot
-   * be.
-   */
-  ManyBodyPotential_Tersoff();
 
 private:

src/Potentials/Specifics/PairPotential_Angle.hpp

@@ -19 +19 @@
 #include "Potentials/EmpiricalPotential.hpp"
 
+class PotentialFactory;
 class TrainingData;
 
@@ -31 +32 @@
   //!> grant unit test access to internal parts
   friend class PairPotential_AngleTest;
+  //!> grant PotentialFactory access to default cstor
+  friend class PotentialFactory;
   // some repeated typedefs to avoid ambiguities
   typedef FunctionModel::arguments_t arguments_t;
@@ -37 +40 @@
   typedef EmpiricalPotential::derivative_components_t derivative_components_t;
   typedef FunctionModel::parameters_t parameters_t;
+private:
+  /** Private default constructor.
+   *
+   * This prevents creation of potential without set ParticleTypes_t.
+   *
+   */
+  PairPotential_Angle() {}
+
 public:
   PairPotential_Angle(const ParticleTypes_t &_ParticleTypes);

src/Potentials/Specifics/PairPotential_Harmonic.hpp

@@ -19 +19 @@
 #include "Potentials/EmpiricalPotential.hpp"
 
+class PotentialFactory;
 class TrainingData;
 
@@ -31 +32 @@
   //!> grant unit test access to internal parts
   friend class PairPotential_HarmonicTest;
+  //!> grant PotentialFactory access to default cstor
+  friend class PotentialFactory;
   // some repeated typedefs to avoid ambiguities
   typedef FunctionModel::arguments_t arguments_t;
@@ -37 +40 @@
   typedef EmpiricalPotential::derivative_components_t derivative_components_t;
   typedef FunctionModel::parameters_t parameters_t;
+private:
+  /** Private default constructor.
+   *
+   * This prevents creation of potential without set ParticleTypes_t.
+   *
+   */
+  PairPotential_Harmonic() {}
+
 public:
   PairPotential_Harmonic(const ParticleTypes_t &_ParticleTypes);

src/Potentials/Specifics/PairPotential_Morse.hpp

@@ -19 +19 @@
 #include "Potentials/EmpiricalPotential.hpp"
 
+class PotentialFactory;
 class TrainingData;
 
@@ -31 +32 @@
   //!> grant unit test access to internal parts
   friend class PairPotential_MorseTest;
+  //!> grant PotentialFactory access to default cstor
+  friend class PotentialFactory;
   // some repeated typedefs to avoid ambiguities
   typedef FunctionModel::arguments_t arguments_t;
@@ -37 +40 @@
   typedef EmpiricalPotential::derivative_components_t derivative_components_t;
   typedef FunctionModel::parameters_t parameters_t;
+private:
+  /** Private default constructor.
+   *
+   * This prevents creation of potential without set ParticleTypes_t.
+   *
+   */
+  PairPotential_Morse() {}
+
 public:
   PairPotential_Morse(const ParticleTypes_t &_ParticleTypes);