Changeset 63b9f7

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:

371c8b

Parents:

76e63d

git-author:

Frederik Heber <heber@…> (10/07/12 15:24:51)

git-committer:

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

Message:

REFACTOR: Split off prepareModel() and prepareOutput() from FunctionApproximatio::operator().

Location:

src/FunctionApproximation

Files:

• FunctionApproximation.cpp (modified) (3 diffs)
• FunctionApproximation.hpp (modified) (1 diff)

src/FunctionApproximation/FunctionApproximation.cpp

@@ -112 +112 @@
 }
 
-
-void FunctionApproximation::operator()(const enum JacobianMode mode)
-{
-  // let levmar optimize
-  register int i, j;
-  int ret;
-  double *p;
-  double *x; // we set zero vector by giving NULL
-  int m, n;
-  double opts[LM_OPTS_SZ], info[LM_INFO_SZ];
-
-  opts[0]=LM_INIT_MU; opts[1]=1E-15; opts[2]=1E-15; opts[3]=1E-20;
-  opts[4]= LM_DIFF_DELTA; // relevant only if the Jacobian is approximated using finite differences; specifies forward differencing
-  //opts[4]=-LM_DIFF_DELTA; // specifies central differencing to approximate Jacobian; more accurate but more expensive to compute!
-
+void FunctionApproximation::prepareParameters(double *&p, int &m) const
+{
   m = model.getParameterDimension();
-  n = output_data.size();
   const FunctionModel::parameters_t params = model.getParameters();
   {
@@ -139 +125 @@
     }
   }
+}
+
+void FunctionApproximation::prepareOutput(double *&x, int &n) const
+{
+  n = output_data.size();
   {
     x = new double[n];
@@ -148 +139 @@
     }
   }
+}
+
+void FunctionApproximation::operator()(const enum JacobianMode mode)
+{
+  // let levmar optimize
+  register int i, j;
+  int ret;
+  double *p;
+  double *x;
+  int m, n;
+  double opts[LM_OPTS_SZ], info[LM_INFO_SZ];
+
+  opts[0]=LM_INIT_MU; opts[1]=1E-15; opts[2]=1E-15; opts[3]=1E-20;
+  opts[4]= LM_DIFF_DELTA; // relevant only if the Jacobian is approximated using finite differences; specifies forward differencing
+  //opts[4]=-LM_DIFF_DELTA; // specifies central differencing to approximate Jacobian; more accurate but more expensive to compute!
+
+  prepareParameters(p,m);
+  prepareOutput(x,n);
 
   {

src/FunctionApproximation/FunctionApproximation.hpp

@@ -135 +135 @@
   void prepareModel(double *p, int m);
 
+  void prepareParameters(double *&p, int &m) const;
+
+  void prepareOutput(double *&x, int &n) const;
+
 private:
   //!> input dimension (is fixed from construction)