Changeset b10ada for src/LevMartester.cpp

Timestamp:

Feb 25, 2013, 5:29:09 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:

b3eabc

Parents:

0496af

git-author:

Frederik Heber <heber@…> (11/25/12 20:06:13)

git-committer:

Frederik Heber <heber@…> (02/25/13 17:29:09)

Message:

Initial parameters in LevMartester randomized for Morse and Angle.

• NOTE: We must not use resulting ones as initia ones for SaturationPotentia. This will cause the check_derivative to fail as at or close to the minimum the derivative directions is numerically unstable.

File:

• src/LevMartester.cpp (modified) (3 diffs)

src/LevMartester.cpp

@@ -236 +236 @@
       // now perform the function approximation by optimizing the model function
       FunctionModel::parameters_t params(PairPotential_Angle::MAXPARAMS, 0.);
-      params[PairPotential_Angle::energy_offset] =  -1.;
-      params[PairPotential_Angle::spring_constant] =  1.;
-      params[PairPotential_Angle::equilibrium_distance] =  0.2;
+      params[PairPotential_Angle::energy_offset] =
+          AngleData.getTrainingOutputAverage()[0];// -1.;
+      params[PairPotential_Angle::spring_constant] = 2e+0*rand()/(double)RAND_MAX - 1.;// 1.;
+      params[PairPotential_Angle::equilibrium_distance] = 1e+0*rand()/(double)RAND_MAX;// 0.2;
       PairPotential_Angle::ParticleTypes_t types =
             boost::assign::list_of<PairPotential_Angle::ParticleType_t>
@@ -285 +286 @@
       // now perform the function approximation by optimizing the model function
       FunctionModel::parameters_t params(PairPotential_Morse::MAXPARAMS, 0.);
-      params[PairPotential_Morse::dissociation_energy] =  0.5;
-      params[PairPotential_Morse::energy_offset] =  -1.;
-      params[PairPotential_Morse::spring_constant] =  1.;
-      params[PairPotential_Morse::equilibrium_distance] =  2.9;
+      params[PairPotential_Morse::dissociation_energy] = 1e+0*rand()/(double)RAND_MAX;// 0.5;
+      params[PairPotential_Morse::energy_offset] =
+          MorseData.getTrainingOutputAverage()[0];// -1.;
+      params[PairPotential_Morse::spring_constant] = 1e+0*rand()/(double)RAND_MAX;// 1.;
+      params[PairPotential_Morse::equilibrium_distance] =  3e+0*rand()/(double)RAND_MAX;//2.9;
       PairPotential_Morse::ParticleTypes_t types =
             boost::assign::list_of<PairPotential_Morse::ParticleType_t>
@@ -341 +343 @@
       params[SaturationPotential::all_energy_offset] =
           TersoffData.getTrainingOutputAverage()[0]; //1e+1*rand()/(double)RAND_MAX;//3.487900e+00;
-      params[SaturationPotential::morse_spring_constant] = 1e+1*rand()/(double)RAND_MAX;//1.393600e+03;
-      params[SaturationPotential::morse_equilibrium_distance] = 1e+1*rand()/(double)RAND_MAX;//3.467000e+02;
-      params[SaturationPotential::morse_dissociation_energy] = 1e+1*rand()/(double)RAND_MAX;//3.487900e+00;
-      params[SaturationPotential::angle_spring_constant] = 1e+1*rand()/(double)RAND_MAX;//3.487900e+00;
-      params[SaturationPotential::angle_equilibrium_distance] = 2e+0*rand()/(double)RAND_MAX - 1.;//3.487900e+00;
+      params[SaturationPotential::morse_spring_constant] =
+        //  morseparams[PairPotential_Morse::spring_constant]; //
+        1e+1*rand()/(double)RAND_MAX;//1.393600e+03;
+      params[SaturationPotential::morse_equilibrium_distance] =
+       //   morseparams[PairPotential_Morse::equilibrium_distance]; //
+        3e+0*rand()/(double)RAND_MAX;//3.467000e+02;
+      params[SaturationPotential::morse_dissociation_energy] =
+       //   morseparams[PairPotential_Morse::dissociation_energy]; //
+        1e+0*rand()/(double)RAND_MAX;//3.487900e+00;
+      params[SaturationPotential::angle_spring_constant] =
+       //   angleparams[PairPotential_Angle::spring_constant]; //
+        1e+1*rand()/(double)RAND_MAX;//3.487900e+00;
+      params[SaturationPotential::angle_equilibrium_distance] =
+       //   angleparams[PairPotential_Angle::equilibrium_distance]; //
+        2e+0*rand()/(double)RAND_MAX - 1.;//3.487900e+00;
       LOG(0, "INFO: Initial parameters are " << params << ".");
       SaturationPotential::ParticleTypes_t types =