Changeset 4792ab for src/Actions

Timestamp:

Aug 9, 2013, 2:20:37 PM (11 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:

1413f4

Parents:

af4318

git-author:

Frederik Heber <heber@…> (08/05/13 08:02:55)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:37)

Message:

Added set-threshold option to FitPotentialAction.

• TESTFIX: regression tests fit-potential for morse and harmonic_angle now expect L2 error to be below 1e-6 instead of doing 5 runs.

Location:

src/Actions/FragmentationAction

Files:

• FitPotentialAction.cpp (modified) (2 diffs)
• FitPotentialAction.def (modified) (3 diffs)

src/Actions/FragmentationAction/FitPotentialAction.cpp

@@ -254 +254 @@
     FunctionApproximation approximator(data, *model);
     if (model->isBoxConstraint() && approximator.checkParameterDerivatives()) {
-      double l2error = std::numeric_limits<double>::infinity();
+      double l2error = std::numeric_limits<double>::max();
       // seed with current time
       srand((unsigned)time(0));
-      for (unsigned int runs=0; runs < params.best_of_howmany.get(); ++runs) {
+      unsigned int runs=0;
+      // threshold overrules max_runs
+      const double threshold = params.threshold.get();
+      const unsigned int max_runs = (threshold >= 1.) ?
+          (params.best_of_howmany.isSet() ? params.best_of_howmany.get() : 1) : 0;
+      LOG(1, "INFO: Maximum runs is " << max_runs << " and threshold set to " << threshold << ".");
+      do {
         // generate new random initial parameter values
         model->setParametersToRandomInitialValues(data);
@@ -273 +279 @@
               << " has better error of " << l2error << ".");
         }
-      }
+      } while (( ++runs < max_runs) || (l2error > threshold));
       // reset parameters from best fit
       model->setParameters(bestparams);

src/Actions/FragmentationAction/FitPotentialAction.def

@@ -12 +12 @@
 
 #include "Parameters/Validators/DummyValidator.hpp"
+#include "Parameters/Validators/GenericValidators.hpp"
 #include "Parameters/Validators/Ops_Validator.hpp"
 #include "Parameters/Validators/RangeValidator.hpp"
@@ -23 +24 @@
 // 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)(boost::filesystem::path)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)
-#define paramtokens ("training-file")("potential-type")("potential-file")("potential-charges")("fragment-charges")("take-best-of")
-#define paramdescriptions ("optional file to write training data to")("potential type to fit")("potential file specifying multiple potentials to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")
-#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))
-#define paramreferences (training_file)(potentialtype)(potential_file)(charges)(fragment)(best_of_howmany)
+#define paramtypes (boost::filesystem::path)(std::string)(boost::filesystem::path)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)(double)
+#define paramtokens ("training-file")("potential-type")("potential-file")("potential-charges")("fragment-charges")("take-best-of")("set-threshold")
+#define paramdescriptions ("optional file to write training data to")("potential type to fit")("potential file specifying multiple potentials 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")
+#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
+#define paramreferences (training_file)(potentialtype)(potential_file)(charges)(fragment)(best_of_howmany)(threshold)
 #define paramvalids \
 (DummyValidator<boost::filesystem::path>()) \
@@ -34 +35 @@
 (STLVectorValidator< std::vector<const element *> >(0,99, ElementValidator())) \
 (STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
-(RangeValidator< unsigned int>(1,99))
+(PositiveValidator<unsigned int>()) \
+(PositiveValidator<double>())
 
 #undef statetypes