Changeset 5b5724 for src/FunctionApproximation/FunctionArgument.hpp

Timestamp:

Dec 19, 2012, 3:25:31 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:

3c1465

Parents:

1dca9a

git-author:

Frederik Heber <heber@…> (10/03/12 19:58:56)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:31)

Message:

FunctionApproximation now uses levmar_der, i.e. additionally the derivative of the FunctionModel.

• added LevMarDerivativeCallback as another static function.
• added ::evaluateDerivative that fills the Jacobian matrix as output.
• removed meyer and jacmeyer from FunctionApproximation module.

File:

• src/FunctionApproximation/FunctionArgument.hpp (modified) (1 diff)

src/FunctionApproximation/FunctionArgument.hpp

@@ -26 +26 @@
 struct argument_t
 {
+  typedef std::pair<size_t, size_t> indices_t;
+
+  /** Default constructor for class argument_t.
+   *
+   */
+  argument_t() :
+    indices( std::make_pair(0,1) ),
+    distance(0.)
+  {}
+
+  /** Constructor for class argument_t.
+   *
+   * This constructors uses the index pair (0,1) as default.
+   *
+   * \param _distance distance argument
+   */
+  argument_t(const double &_distance) :
+    indices( std::make_pair(0,1) ),
+    distance(_distance)
+  {}
+
+  /** Constructor for class argument_t.
+   *
+   * \param _indices pair of indices associated with the \a _distance
+   * \param _distance distance argument
+   */
+  argument_t(const indices_t &_indices, const double &_distance) :
+    indices( _indices ),
+    distance(_distance)
+  {}
+
   //!> indices between which the distance is given
-  std::pair<size_t, size_t> indices;
+  indices_t indices;
   //!> distance
   double distance;