Changeset b3b31e for src

Timestamp:

Jul 8, 2013, 2:22:03 PM (11 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:

6d9073

Parents:

a82d33

git-author:

Frederik Heber <heber@…> (05/09/13 18:27:51)

git-committer:

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

Message:

Added PotentialFactory::createInstance() that uses default cstors.

• potential parameters are obtained via stream_from().

Location:

src/Potentials

Files:

• PotentialFactory.cpp (modified) (1 diff)
• PotentialFactory.hpp (modified) (2 diffs)

src/Potentials/PotentialFactory.cpp

@@ -119 +119 @@
 }
 
+EmpiricalPotential *PotentialFactory::createInstance(
+    const std::string &potentialtype,
+    std::istream &serialized) const
+{
+  EmpiricalPotential *potential = NULL;
+  ASSERT (NameToType.count(potentialtype),
+      "PotentialFactory::createInstance() - cannot find potential of name "+potentialtype);
+  switch (NameToType[potentialtype]) {
+  case constant:
+    potential = new ConstantPotential();
+    break;
+  case tersoff:
+    potential = new ManyBodyPotential_Tersoff();
+    break;
+  case morse:
+    potential = new PairPotential_Morse();
+    break;
+  case harmonic:
+    potential = new PairPotential_Harmonic();
+    break;
+  case harmonic_angle:
+    potential = new PairPotential_Angle();
+    break;
+  default:
+    ASSERT(0, "PotentialFactory::createInstance() - unknown potential desired to create.");
+    break;
+  }
+  // now stream in types and parameters
+  potential->stream_from(serialized);
+
+  return potential;
+}
+
 CONSTRUCT_SINGLETON(PotentialFactory)

src/Potentials/PotentialFactory.hpp

@@ -15 +15 @@
 
 #include <string>
+#include <iosfwd>
 
 #include "CodePatterns/Singleton.hpp"
@@ -41 +42 @@
       const SerializablePotential::ParticleTypes_t &charges) const;
 
+  /** Creates an instance of the requested potential.
+   *
+   * \param potentialtype key of potential to create
+   * \param serialized stream to parser SerializablePotential from
+   */
+  EmpiricalPotential *createInstance(
+      const std::string &potentialtype,
+      std::istream &serialized) const;
+
   //!> typedef for map to lookup type for a given name
   typedef std::map< std::string, enum PotentialTypes > NameToType_t;