Changeset b40690 for src

Timestamp:

Feb 9, 2016, 7:11:35 AM (9 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:

d72064

Parents:

b8f2ea

git-author:

Frederik Heber <heber@…> (02/08/16 17:44:31)

git-committer:

Frederik Heber <heber@…> (02/09/16 07:11:35)

Message:

Fit..PotentialAction now allow setting maximum number of optimization iteration.

• also reduced default value to 100 instead of 1000 for speeding up tests.

Location:

src

Files:

• Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified) (1 diff)
• Actions/PotentialAction/FitCompoundPotentialAction.def (modified) (1 diff)
• Actions/PotentialAction/FitPotentialAction.cpp (modified) (1 diff)
• Actions/PotentialAction/FitPotentialAction.def (modified) (2 diffs)
• FunctionApproximation/FunctionApproximation.cpp (modified) (2 diffs)
• FunctionApproximation/FunctionApproximation.hpp (modified) (3 diffs)
• Potentials/PotentialTrainer.cpp (modified) (2 diffs)
• Potentials/PotentialTrainer.hpp (modified) (1 diff)

src/Actions/PotentialAction/FitCompoundPotentialAction.cpp

@@ -96 +96 @@
       graph,
       params.training_file.get(),
+      params.max_iterations.get(),
       params.threshold.get(),
       params.best_of_howmany.get());

src/Actions/PotentialAction/FitCompoundPotentialAction.def

@@ -23 +23 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
-#define paramtypes (boost::filesystem::path)(std::vector<const element *>)(unsigned int)(double)
-#define paramtokens ("training-file")("fragment-charges")("take-best-of")("set-threshold")
-#define paramdescriptions ("optional file to write training data to")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")
-#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
-#define paramreferences (training_file)(fragment)(best_of_howmany)(threshold)
+#define paramtypes (boost::filesystem::path)(std::vector<const element *>)(unsigned int)(double)(unsigned int)
+#define paramtokens ("training-file")("fragment-charges")("take-best-of")("set-threshold")("set-max-iterations")
+#define paramdescriptions ("optional file to write training data to")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")("sets the maximum number of iterations spent on the optimization of parameters")
+#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(100))
+#define paramreferences (training_file)(fragment)(best_of_howmany)(threshold)(max_iterations)
 #define paramvalids \
 (DummyValidator<boost::filesystem::path>()) \
 (STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
 (PositiveValidator<unsigned int>()) \
-(PositiveValidator<double>())
+(PositiveValidator<double>()) \
+(PositiveValidator<unsigned int>())
 
 #undef statetypes

src/Actions/PotentialAction/FitPotentialAction.cpp

@@ -147 +147 @@
       graph,
       params.training_file.get(),
+      params.max_iterations.get(),
       params.threshold.get(),
       params.best_of_howmany.get());

src/Actions/PotentialAction/FitPotentialAction.def

@@ -23 +23 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
-#define paramtypes (boost::filesystem::path)(std::string)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)(double)
-#define paramtokens ("training-file")("potential-type")("potential-charges")("fragment-charges")("take-best-of")("set-threshold")
-#define paramdescriptions ("optional file to write training data to")("potential type to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")
-#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
-#define paramreferences (training_file)(potentialtype)(charges)(fragment)(best_of_howmany)(threshold)
+#define paramtypes (boost::filesystem::path)(std::string)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)(double)(unsigned int)
+#define paramtokens ("training-file")("potential-type")("potential-charges")("fragment-charges")("take-best-of")("set-threshold")("set-max-iterations")
+#define paramdescriptions ("optional file to write training data to")("potential type to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")("sets the maximum number of iterations spent on the optimization of parameters")
+#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(100))
+#define paramreferences (training_file)(potentialtype)(charges)(fragment)(best_of_howmany)(threshold)(max_iterations)
 #define paramvalids \
 (DummyValidator<boost::filesystem::path>()) \
@@ -34 +34 @@
 (STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
 (PositiveValidator<unsigned int>()) \
-(PositiveValidator<double>())
+(PositiveValidator<double>()) \
+(PositiveValidator<unsigned int>())
 
 #undef statetypes

src/FunctionApproximation/FunctionApproximation.cpp

@@ -57 +57 @@
     const TrainingData &_data,
     FunctionModel &_model,
-    const double _precision) :
+    const double _precision,
+    const unsigned int _maxiterations) :
     input_dimension(_data.getTrainingInputs().size()),
     output_dimension(_data.getTrainingOutputs().size()),
     precision(_precision),
+    maxiterations(_maxiterations),
     input_data(_data.getTrainingInputs()),
     output_data(_data.getTrainingOutputs()),
@@ -196 +198 @@
         ret=dlevmar_bc_dif(
             &FunctionApproximation::LevMarCallback,
-            p, x, m, n, lb, ub, NULL, 1000, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
+            p, x, m, n, lb, ub, NULL, 100, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
       } else if (mode == ParameterDerivative) {
         ret=dlevmar_bc_der(
             &FunctionApproximation::LevMarCallback,
             &FunctionApproximation::LevMarDerivativeCallback,
-            p, x, m, n, lb, ub, NULL, 1000, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
+            p, x, m, n, lb, ub, NULL, 100, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
       } else {
         ASSERT(0, "FunctionApproximation::operator() - Unknown jacobian method chosen.");

src/FunctionApproximation/FunctionApproximation.hpp

@@ -81 +81 @@
    * \param _model FunctionModel to use in approximation
    * \param _precision desired precision of fit
+   * \param _maxiterations maximum number of iterations for LevMar's optimization
    */
   FunctionApproximation(
       const TrainingData &_data,
       FunctionModel &_model,
-      const double _precision);
+      const double _precision,
+      const unsigned int _maxiterations);
 
   /** Constructor of the class FunctionApproximation.
@@ -97 +99 @@
       const size_t &_output_dimension,
       FunctionModel &_model,
-      const double _precision) :
+      const double _precision,
+      const unsigned int _maxiterations) :
     input_dimension(_input_dimension),
     output_dimension(_output_dimension),
-    model(_model),
-    precision(_precision)
+    precision(_precision),
+    maxiterations(_maxiterations),
+    model(_model)
   {}
   /** Destructor for class FunctionApproximation.
@@ -197 +201 @@
   //!> desired precision given to LevMar
   const double precision;
+  //!> maximum number of iterations for LevMar
+  const unsigned int maxiterations;
 
   //!> current input set of training data

src/Potentials/PotentialTrainer.cpp

@@ -71 +71 @@
     const HomologyGraph &_graph,
     const boost::filesystem::path &_trainingfile,
+    const unsigned int _maxiterations,
     const double _threshold,
     const unsigned int _best_of_howmany) const
@@ -120 +121 @@
       ELOG(2, "threshold parameter always overrules max_runs, both are specified.");
     // now perform the function approximation by optimizing the model function
-    FunctionApproximation approximator(data, *model, _threshold);
+    FunctionApproximation approximator(data, *model, _threshold, _maxiterations);
     if (model->isBoxConstraint() && approximator.checkParameterDerivatives()) {
       double l2error = std::numeric_limits<double>::max();

src/Potentials/PotentialTrainer.hpp

@@ -36 +36 @@
         const HomologyGraph &_graph,
         const boost::filesystem::path &_trainingfile,
+        const unsigned int _maxiterations,
         const double _threshold,
         const unsigned int _best_of_howmany) const;