Changeset 2ba2ed for src/LevMartester.cpp

Timestamp:

Feb 25, 2013, 5:28:57 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:

dd8094

Parents:

b17e0f

git-author:

Frederik Heber <heber@…> (11/13/12 13:03:13)

git-committer:

Frederik Heber <heber@…> (02/25/13 17:28:57)

Message:

FIX: SaturationPotential's parameter derivatives seem to be working now.

• the problem seems to be the fitting itself is no good, maybe fitting Morse and Angle to CH4 at the same time just does not work ...

File:

• src/LevMartester.cpp (modified) (1 diff)

src/LevMartester.cpp

@@ -327 +327 @@
       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::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;
       LOG(0, "INFO: Initial parameters are " << params << ".");
 
-      SaturationPotential saturation(triplefunction);
+      SaturationPotential saturation(2.5, triplefunction);
       saturation.setParameters(params);
       FunctionModel &model = saturation;