Changeset fdd23a for src/Potentials/Specifics

Timestamp:

Jul 8, 2013, 2:22:01 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, Candidate_v1.7.0, 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:

3536a5f

Parents:

a953c4

git-author:

Frederik Heber <heber@…> (05/08/13 06:01:42)

git-committer:

Frederik Heber <heber@…> (07/08/13 14:22:01)

Message:

EmpiricalPotential now inherits/combines FunctionModel, SerializablePotential.

• both PotentialRegistry and ..Factory hand out EmpiricalPotential refs.

Location:

src/Potentials/Specifics

Files:

• ManyBodyPotential_Tersoff.cpp (modified) (2 diffs)
• ManyBodyPotential_Tersoff.hpp (modified) (2 diffs)
• PairPotential_Angle.cpp (modified) (2 diffs)
• PairPotential_Angle.hpp (modified) (2 diffs)
• PairPotential_Harmonic.cpp (modified) (2 diffs)
• PairPotential_Harmonic.hpp (modified) (2 diffs)
• PairPotential_Morse.cpp (modified) (2 diffs)
• PairPotential_Morse.hpp (modified) (2 diffs)
• SaturationPotential.cpp (modified) (2 diffs)
• SaturationPotential.hpp (modified) (2 diffs)

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -81 +81 @@
     const ParticleTypes_t &_ParticleTypes
     ) :
-    SerializablePotential(_ParticleTypes),
+    EmpiricalPotential(_ParticleTypes),
     params(parameters_t(MAXPARAMS, 0.)),
     R(3.2),
@@ -122 +122 @@
     const double &_h,
     const double &_offset) :
-  SerializablePotential(_ParticleTypes),
+  EmpiricalPotential(_ParticleTypes),
   params(parameters_t(MAXPARAMS, 0.)),
   R(_R),

src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

@@ -19 +19 @@
 
 #include "Potentials/EmpiricalPotential.hpp"
-#include "Potentials/SerializablePotential.hpp"
-#include "FunctionApproximation/FunctionModel.hpp"
 
 class TrainingData;
@@ -32 +30 @@
  */
 class ManyBodyPotential_Tersoff :
-  virtual public EmpiricalPotential,
-  virtual public FunctionModel,
-  virtual public SerializablePotential
+  public EmpiricalPotential
 {
   //!> grant unit test access to internal parts

src/Potentials/Specifics/PairPotential_Angle.cpp

@@ -66 +66 @@
     const ParticleTypes_t &_ParticleTypes
     ) :
-  SerializablePotential(_ParticleTypes),
+  EmpiricalPotential(_ParticleTypes),
   params(parameters_t(MAXPARAMS, 0.))
 {
@@ -80 +80 @@
     const double _equilibrium_distance,
     const double _energy_offset) :
-  SerializablePotential(_ParticleTypes),
+  EmpiricalPotential(_ParticleTypes),
   params(parameters_t(MAXPARAMS, 0.))
 {

src/Potentials/Specifics/PairPotential_Angle.hpp

@@ -20 +20 @@
 
 #include "Potentials/EmpiricalPotential.hpp"
-#include "Potentials/SerializablePotential.hpp"
-#include "FunctionApproximation/FunctionModel.hpp"
 
 class TrainingData;
@@ -31 +29 @@
  */
 class PairPotential_Angle :
-  virtual public EmpiricalPotential,
-  virtual public FunctionModel,
-  virtual public SerializablePotential
+  public EmpiricalPotential
 {
   //!> grant unit test access to internal parts

src/Potentials/Specifics/PairPotential_Harmonic.cpp

@@ -65 +65 @@
 PairPotential_Harmonic::PairPotential_Harmonic(
     const ParticleTypes_t &_ParticleTypes) :
-    SerializablePotential(_ParticleTypes),
+  EmpiricalPotential(_ParticleTypes),
   params(parameters_t(MAXPARAMS, 0.))
 {
@@ -79 +79 @@
     const double _equilibrium_distance,
     const double _energy_offset) :
-  SerializablePotential(_ParticleTypes),
+  EmpiricalPotential(_ParticleTypes),
   params(parameters_t(MAXPARAMS, 0.))
 {

src/Potentials/Specifics/PairPotential_Harmonic.hpp

@@ -20 +20 @@
 
 #include "Potentials/EmpiricalPotential.hpp"
-#include "Potentials/SerializablePotential.hpp"
-#include "FunctionApproximation/FunctionModel.hpp"
 
 class TrainingData;
@@ -31 +29 @@
  */
 class PairPotential_Harmonic :
-  virtual public EmpiricalPotential,
-  virtual public FunctionModel,
-  virtual public SerializablePotential
+  public EmpiricalPotential
 {
   //!> grant unit test access to internal parts

src/Potentials/Specifics/PairPotential_Morse.cpp

@@ -68 +68 @@
     const ParticleTypes_t &_ParticleTypes
     ) :
-  SerializablePotential(_ParticleTypes),
+  EmpiricalPotential(_ParticleTypes),
   params(parameters_t(MAXPARAMS, 0.))
 {
@@ -84 +84 @@
     const double _dissociation_energy,
     const double _energy_offset) :
-  SerializablePotential(_ParticleTypes),
+  EmpiricalPotential(_ParticleTypes),
   params(parameters_t(MAXPARAMS, 0.))
 {

src/Potentials/Specifics/PairPotential_Morse.hpp

@@ -20 +20 @@
 
 #include "Potentials/EmpiricalPotential.hpp"
-#include "Potentials/SerializablePotential.hpp"
-#include "FunctionApproximation/FunctionModel.hpp"
 
 class TrainingData;
@@ -31 +29 @@
  */
 class PairPotential_Morse :
-  virtual public EmpiricalPotential,
-  virtual public FunctionModel,
-  virtual public SerializablePotential
+  public EmpiricalPotential
 {
   //!> grant unit test access to internal parts

src/Potentials/Specifics/SaturationPotential.cpp

@@ -72 +72 @@
 SaturationPotential::SaturationPotential(
     const ParticleTypes_t &_ParticleTypes) :
-  SerializablePotential(_ParticleTypes),
+  EmpiricalPotential(_ParticleTypes),
   morse(_ParticleTypes),
   angle(addSaturationType(_ParticleTypes)),
@@ -93 +93 @@
     const double _angle_spring_constant,
     const double _angle_equilibrium_distance) :
-  SerializablePotential(_ParticleTypes),
+  EmpiricalPotential(_ParticleTypes),
   morse(_ParticleTypes),
   angle(addSaturationType(_ParticleTypes)),

src/Potentials/Specifics/SaturationPotential.hpp

@@ -20 +20 @@
 
 #include "Potentials/EmpiricalPotential.hpp"
-#include "Potentials/SerializablePotential.hpp"
 #include "Potentials/Specifics/PairPotential_Angle.hpp"
 #include "Potentials/Specifics/PairPotential_Morse.hpp"
-#include "FunctionApproximation/FunctionModel.hpp"
 
 class TrainingData;
@@ -31 +29 @@
  */
 class SaturationPotential :
-  virtual public EmpiricalPotential,
-  virtual public FunctionModel,
-  virtual public SerializablePotential
+  public EmpiricalPotential
 {
   //!> grant unit test access to internal parts