Changeset f48ad3 for src/LevMartester.cpp

Timestamp:

Dec 19, 2012, 3:26:11 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:

d03292

Parents:

eb1efe

git-author:

Frederik Heber <heber@…> (10/05/12 16:40:53)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:26:11)

Message:

LevMartester now uses FunctionModel::setParameter() to set initial parameters.

• this also adds initial parameter for the Tersoff case which have not been present before.

File:

• src/LevMartester.cpp (modified) (5 diffs)

src/LevMartester.cpp ¶

@@ -58 +58 @@
 #include "FunctionApproximation/FunctionApproximation.hpp"
 #include "FunctionApproximation/FunctionModel.hpp"
+#include "Helpers/defs.hpp"
 #include "Potentials/Specifics/PairPotential_Morse.hpp"
 #include "Potentials/Specifics/ManyBodyPotential_Tersoff.hpp"
@@ -307 +308 @@
 
     // now perform the function approximation by optimizing the model function
-    PairPotential_Morse morse(1., 2.9, 0.5, -80.);
+    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;
+    PairPotential_Morse morse;
+    morse.setParameters(params);
     FunctionModel &model = morse;
     FunctionApproximation approximator(1, 1, model);
     approximator.setTrainingData(DistanceEnergyVector.first,DistanceEnergyVector.second);
-    approximator();
-    const FunctionModel::parameters_t params = model.getParameters();
+    approximator(FunctionApproximation::ParameterDerivative);
+    params = model.getParameters();
 
     LOG(0, "RESULT: Best parameters are " << params << ".");
@@ -318 +325 @@
 
   /******************* TERSOFF TRAINING *******************/
+  FunctionModel::parameters_t params(ManyBodyPotential_Tersoff::MAXPARAMS, 0.);
   {
     // then we ought to pick the right HomologyGraph ...
@@ -361 +369 @@
     boost::function< std::vector<FunctionModel::arguments_t>(const argument_t &, const double)> triplefunction =
         boost::bind(&getTripleFromArgument, DistanceEnergyVector.first, _1, _2);
+//    params[ManyBodyPotential_Tersoff::R] = 1./AtomicLengthToAngstroem;
+//    params[ManyBodyPotential_Tersoff::S] = 2./AtomicLengthToAngstroem;
+    params[ManyBodyPotential_Tersoff::A] = 1.393600e+03;
+    params[ManyBodyPotential_Tersoff::B] = 3.467000e+02;
+    params[ManyBodyPotential_Tersoff::lambda] = 3.487900e+00;
+    params[ManyBodyPotential_Tersoff::mu] = 2.211900e+00;
+//    params[ManyBodyPotential_Tersoff::lambda3] = 0.;
+//    params[ManyBodyPotential_Tersoff::alpha] = 0.;
+    params[ManyBodyPotential_Tersoff::beta] = 1.572400e-07;
+//    params[ManyBodyPotential_Tersoff::chi] = 1.;
+//    params[ManyBodyPotential_Tersoff::omega] = 1.;
+    params[ManyBodyPotential_Tersoff::n] = 7.275100e-01;
+    params[ManyBodyPotential_Tersoff::c] = 3.804900e+04;
+    params[ManyBodyPotential_Tersoff::d] = 4.384000e+00;
+    params[ManyBodyPotential_Tersoff::h] =-5.705800e-01;
     ManyBodyPotential_Tersoff tersoff(triplefunction);
+    tersoff.setParameters(params);
     FunctionModel &model = tersoff;
     FunctionApproximation approximator(
@@ -368 +392 @@
         model); // CH4 has 5 atoms, hence 5*4/2 distances
     approximator.setTrainingData(DistanceEnergyVector.first,DistanceEnergyVector.second);
-    approximator();
-    const FunctionModel::parameters_t params = model.getParameters();
+    approximator(FunctionApproximation::FiniteDifferences);
+    params = model.getParameters();
 
     LOG(0, "RESULT: Best parameters are " << params << ".");