Changeset 0496af 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:

b10ada

Parents:

ed2551

git-author:

Frederik Heber <heber@…> (11/25/12 20:05:48)

git-committer:

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

Message:

LevMartester uses SerializationPotential::operator>>() to print resulting parameters.

File:

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

src/LevMartester.cpp

@@ -213 +213 @@
 
   /******************** Angle TRAINING ********************/
+  FunctionModel::parameters_t angleparams(PairPotential_Angle::MAXPARAMS, 0.);
   {
     // then we ought to pick the right HomologyGraph ...
@@ -253 +254 @@
         return 1;
       }
-      params = model.getParameters();
-
-      LOG(0, "RESULT: Best parameters are " << params << ".");
+
+      LOG(0, "RESULT: " << angle << ".");
+
+      angleparams = model.getParameters();
     }
   }
 
   /******************** MORSE TRAINING ********************/
+  FunctionModel::parameters_t morseparams(PairPotential_Morse::MAXPARAMS, 0.);
   {
     // then we ought to pick the right HomologyGraph ...
@@ -301 +304 @@
         return 1;
       }
-      params = model.getParameters();
-
-      LOG(0, "RESULT: Best parameters are " << params << ".");
+
+      LOG(0, "RESULT: " << morse << ".");
+
+      morseparams = model.getParameters();
     }
   }
@@ -359 +363 @@
       }
 
-      params = model.getParameters();
-      LOG(0, "RESULT: Best parameters are " << params << ".");
+      LOG(0, "RESULT: " << saturation << ".");
 
   //    std::cout << "\tsaturationparticle:";