Changeset 775dd1a for src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

Timestamp:

Feb 27, 2013, 12:39:03 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:

0dad5f

Parents:

d52819

git-author:

Frederik Heber <heber@…> (11/30/12 16:44:24)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:39:03)

Message:

Triplefunction for Saturation and Tersoff potential have to be given extra.

• this avoids a loop with TrainingData and getFragmentSpecificExtractor.

File:

• src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) (4 diffs)

src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

@@ -47 +47 @@
   /** Constructor for class ManyBodyPotential_Tersoff.
    *
-   * @param _triplefunction function that returns a list of triples (i.e. the
-   *        two remaining distances) to a given pair of points (contained as
-   *        indices within the argument)
+   * \param _ParticleTypes particle types for this potential
    */
   ManyBodyPotential_Tersoff(
-      const ParticleTypes_t &_ParticleTypes,
-      boost::function< std::vector<arguments_t>(const argument_t &, const double)> &_triplefunction
+      const ParticleTypes_t &_ParticleTypes
       );
 
@@ -95 +92 @@
       const double &_d,
       const double &_h,
-      const double &_offset,
-      boost::function< std::vector<arguments_t>(const argument_t &, const double)> &_triplefunction);
+      const double &_offset);
 
   /** Destructor of class ManyBodyPotential_Tersoff.
@@ -187 +183 @@
    */
   FunctionModel::extractor_t getFragmentSpecificExtractor(const charges_t &charges) const;
+
+  /** Sets the magic triple function that we use for getting angle distances.
+   *
+   * @param _triplefunction function that returns a list of triples (i.e. the
+   *        two remaining distances) to a given pair of points (contained as
+   *        indices within the argument)
+   */
+  void setTriplefunction(
+      boost::function< std::vector<arguments_t>(const argument_t &, const double)> &_triplefunction
+      )
+  {
+    triplefunction = _triplefunction;
+  }
 
 private:
@@ -337 +346 @@
 private:
   //!> bound function that obtains the triples for the internal coordinationb summation.
-  const boost::function< std::vector< arguments_t >(const argument_t &, const double)> &triplefunction;
+  boost::function< std::vector< arguments_t >(const argument_t &, const double)> triplefunction;
 
   //!> static definitions of the parameter name for this potential