Changeset 4f82f8 for src/Potentials/Specifics/PairPotential_Harmonic.cpp

Timestamp:

Dec 19, 2012, 3:25:30 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:

c62f96

Parents:

66cfc7

git-author:

Frederik Heber <heber@…> (10/03/12 10:45:56)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:30)

Message:

Rewrote EmpiricalPotentials and the specific implementations such that they are usable as FunctionModel's.

• FunctionArgument (i.e. argument_t) now resides with FunctionModel and is removed in EmpiricalPotentials.
• Empirical Potentials is now an empty interface and might be removed.

File:

• src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) (3 diffs)

src/Potentials/Specifics/PairPotential_Harmonic.cpp

@@ -43 +43 @@
 #include "Potentials/helpers.hpp"
 
-EmpiricalPotential::result_t
+PairPotential_Harmonic::results_t
 PairPotential_Harmonic::operator()(
     const arguments_t &arguments
@@ -52 +52 @@
   const argument_t &r_ij = arguments[0];
   const result_t result = spring_constant * Helpers::pow( r_ij.distance - equilibrium_distance, 2 );
-  return result;
+  return std::vector<result_t>(1, result);
 }
 
-EmpiricalPotential::derivative_components_t
+PairPotential_Harmonic::derivative_components_t
 PairPotential_Harmonic::derivative(
     const arguments_t &arguments
@@ -69 +69 @@
   return result;
 }
+
+void PairPotential_Harmonic::setParameters(const parameters_t &_params)
+{
+  ASSERT( _params.size() == 2,
+      "PairPotential_Harmonic::setParameters() - we need exactly two parameters.");
+  spring_constant = _params[0];
+  equilibrium_distance = _params[1];
+}
+
+PairPotential_Harmonic::parameters_t PairPotential_Harmonic::getParameters() const
+{
+  parameters_t params(2, 0.);
+  params[0] = spring_constant;
+  params[1] = equilibrium_distance;
+  return params;
+}