Changeset eb1efe for src/FunctionApproximation/FunctionArgument.hpp

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:

f48ad3

Parents:

bc55c9

git-author:

Frederik Heber <heber@…> (10/05/12 14:02:07)

git-committer:

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

Message:

Extended LevMartester to fit a Tersoff potential to the first order fragments.

• this required adding a globalid to argument_t for the triplefunction to work, i.e. in order to get at possible neighbouring atoms and their distances. This requires some global information.
• TESTFIX: We don't need static variable CurrentConfiguration in ManyBodyPotential_TersoffTest anymore as we have the index to the current configuration now stored in each argument_t.

File:

• src/FunctionApproximation/FunctionArgument.hpp (modified) (4 diffs)

src/FunctionApproximation/FunctionArgument.hpp

@@ -38 +38 @@
   argument_t() :
     indices( std::make_pair(0,1) ),
-    distance(0.)
+    distance(0.),
+    globalid(-1)
   {}
 
@@ -49 +50 @@
   argument_t(const double &_distance) :
     indices( std::make_pair(0,1) ),
-    distance(_distance)
+    distance(_distance),
+    globalid(-1)
   {}
 
@@ -59 +61 @@
   argument_t(const indices_t &_indices, const double &_distance) :
     indices( _indices ),
-    distance(_distance)
+    distance(_distance),
+    globalid(-1)
   {}
 
@@ -66 +69 @@
   //!> distance
   double distance;
+  //!> global id refers to some global index, e.g. the configuration id in training set
+  size_t globalid;
 };