Changeset 40fff1

Timestamp:

Feb 24, 2013, 12:57:42 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:

19fa3b

Parents:

4ffbb7

git-author:

Frederik Heber <heber@…> (10/10/12 23:46:30)

git-committer:

Frederik Heber <heber@…> (02/24/13 12:57:42)

Message:

Performing fit got CH4 now with SaturatonPotential instead of Tersoff.

File:

• src/LevMartester.cpp (modified) (4 diffs)

src/LevMartester.cpp

@@ -63 +63 @@
 #include "Helpers/defs.hpp"
 #include "Potentials/Specifics/PairPotential_Morse.hpp"
-#include "Potentials/Specifics/ManyBodyPotential_Tersoff.hpp"
+#include "Potentials/Specifics/SaturationPotential.hpp"
 
 namespace po = boost::program_options;
@@ -330 +330 @@
   }
 
-  /******************* TERSOFF TRAINING *******************/
-  FunctionModel::parameters_t params(ManyBodyPotential_Tersoff::MAXPARAMS, 0.);
+  /******************* SATURATION TRAINING *******************/
+  FunctionModel::parameters_t params(SaturationPotential::MAXPARAMS, 0.);
   {
     // then we ought to pick the right HomologyGraph ...
@@ -376 +376 @@
         boost::bind(&getTripleFromArgument, DistanceEnergyVector.first, _1, _2);
     srand((unsigned)time(0)); // seed with current time
-//    params[ManyBodyPotential_Tersoff::R] = 1./AtomicLengthToAngstroem;
-//    params[ManyBodyPotential_Tersoff::S] = 2./AtomicLengthToAngstroem;
-    params[ManyBodyPotential_Tersoff::A] = 1e+4*rand()/(double)RAND_MAX;//1.393600e+03;
-    params[ManyBodyPotential_Tersoff::B] = 1e+4*rand()/(double)RAND_MAX;//3.467000e+02;
-    params[ManyBodyPotential_Tersoff::lambda] = 1e+1*rand()/(double)RAND_MAX;//3.487900e+00;
-    params[ManyBodyPotential_Tersoff::mu] = 1e+1*rand()/(double)RAND_MAX;//2.211900e+00;
-//    params[ManyBodyPotential_Tersoff::lambda3] = 0.;
-//    params[ManyBodyPotential_Tersoff::alpha] = 0.;
-    params[ManyBodyPotential_Tersoff::beta] = 1e-1*rand()/(double)RAND_MAX;//1.572400e-07;
-//    params[ManyBodyPotential_Tersoff::chi] = 1.;
-//    params[ManyBodyPotential_Tersoff::omega] = 1.;
-    params[ManyBodyPotential_Tersoff::n] = 1e+1*rand()/(double)RAND_MAX;//7.275100e-01;
-    params[ManyBodyPotential_Tersoff::c] = 1e+1*rand()/(double)RAND_MAX;//3.804900e+04;
-    params[ManyBodyPotential_Tersoff::d] = 1e+1*rand()/(double)RAND_MAX;//4.384000e+00;
-    params[ManyBodyPotential_Tersoff::h] = 1e+1*rand()/(double)RAND_MAX;//-5.705800e-01;
-    ManyBodyPotential_Tersoff tersoff(triplefunction);
-    tersoff.setParameters(params);
-    FunctionModel &model = tersoff;
+    LOG(0, "INFO: Initial parameters are " << params << ".");
+
+    SaturationPotential saturation(triplefunction);
+    saturation.setParameters(params);
+    FunctionModel &model = saturation;
     FunctionApproximation approximator(
         DistanceEnergyVector.first.begin()->size(), 
@@ -403 +390 @@
     else
       ELOG(0, "We require parameter derivatives for a box constraint minimization.");
+
     params = model.getParameters();
 
     LOG(0, "RESULT: Best parameters are " << params << ".");
 
-    std::cout << "\ttersoffparticle:";
-    std::cout << "\tparticle_type=C,";
-    std::cout << "\tA=" << params[ManyBodyPotential_Tersoff::A] << ",";
-    std::cout << "\tB=" << params[ManyBodyPotential_Tersoff::B] << ",";
-    std::cout << "\tlambda=" << params[ManyBodyPotential_Tersoff::lambda] << ",";
-    std::cout << "\tmu=" << params[ManyBodyPotential_Tersoff::mu] << ",";
-    std::cout << "\tbeta=" << params[ManyBodyPotential_Tersoff::beta] << ",";
-    std::cout << "\tn=" << params[ManyBodyPotential_Tersoff::n] << ",";
-    std::cout << "\tc=" << params[ManyBodyPotential_Tersoff::c] << ",";
-    std::cout << "\td=" << params[ManyBodyPotential_Tersoff::d] << ",";
-    std::cout << "\th=" << params[ManyBodyPotential_Tersoff::h] << ",";
-    std::cout << "\tR=" << tersoff.R << ",";
-    std::cout << "\tS=" << tersoff.S << ";";
-    std::cout << std::endl;
+//    std::cout << "\tsaturationparticle:";
+//    std::cout << "\tparticle_type=C,";
+//    std::cout << "\tA=" << params[SaturationPotential::A] << ",";
+//    std::cout << "\tB=" << params[SaturationPotential::B] << ",";
+//    std::cout << "\tlambda=" << params[SaturationPotential::lambda] << ",";
+//    std::cout << "\tmu=" << params[SaturationPotential::mu] << ",";
+//    std::cout << "\tbeta=" << params[SaturationPotential::beta] << ",";
+//    std::cout << "\tn=" << params[SaturationPotential::n] << ",";
+//    std::cout << "\tc=" << params[SaturationPotential::c] << ",";
+//    std::cout << "\td=" << params[SaturationPotential::d] << ",";
+//    std::cout << "\th=" << params[SaturationPotential::h] << ",";
+////    std::cout << "\toffset=" << params[SaturationPotential::offset] << ",";
+//    std::cout << "\tR=" << saturation.R << ",";
+//    std::cout << "\tS=" << saturation.S << ";";
+//    std::cout << std::endl;
 
     // check L2 and Lmax error against training set