Changeset b40690 for src/Actions/PotentialAction

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/Actions/PotentialAction

Files:

• FitCompoundPotentialAction.cpp (modified) (1 diff)
• FitCompoundPotentialAction.def (modified) (1 diff)
• FitPotentialAction.cpp (modified) (1 diff)
• FitPotentialAction.def (modified) (2 diffs)

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