Changeset d29b31 for src/Actions

Timestamp:

Oct 17, 2013, 7:24:42 AM (11 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:

92f978

Parents:

6531a7

git-author:

Frederik Heber <heber@…> (10/05/13 13:31:14)

git-committer:

Frederik Heber <heber@…> (10/17/13 07:24:42)

Message:

Longrange energy is now also calculated for level 1.

• level 1 sum is incorrect within a molecule but correct between molecules.
• TESTFIX: both analysing long range results required new ..LongRangeResults.dat as level 1 full_potential is missing for new summation.
• TESTFIX: note that only change in O/PBC's .._LongRangeEnergy.dat is additional line for level 1. All other values are exactly the same as must be expected. (and .._Times.dat required replacement, too)

File:

• src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -241 +241 @@
   // print tables (without eigenvalues, they go extra)
 
-  if (results.Result_LongRange_fused.size() >= (results.getMaxLevel()-2))
   {
     const std::string gridresult =
         writeTable<VMGDataMap_t, VMGDataVector_t >()(
-            results.Result_LongRange_fused, results.getMaxLevel(), 2);
+            results.Result_LongRange_fused, results.getMaxLevel(), 1);
     LOG(2, "DEBUG: VMG table is \n" << gridresult);
     std::string filename;
@@ -252 +251 @@
   }
 
-  if (results.Result_LongRangeIntegrated_fused.size() >= (results.getMaxLevel()-2))
   {
     const std::string gridresult =
         writeTable<VMGDataLongRangeMap_t, VMGDataLongRangeVector_t >()(
-            results.Result_LongRangeIntegrated_fused, results.getMaxLevel(), 2);
+            results.Result_LongRangeIntegrated_fused, results.getMaxLevel(), 1);
     LOG(2, "DEBUG: LongRange table is \n" << gridresult);
     std::string filename;