Changeset 2199c2 for src/Fragmentation/Exporters/SphericalPointDistribution.cpp

Timestamp:

Sep 12, 2016, 11:48:36 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

450adf

Parents:

b67d89

git-author:

Frederik Heber <heber@…> (06/29/14 18:02:32)

git-committer:

Frederik Heber <heber@…> (09/12/16 23:48:36)

Message:

Extended SphericalPointDistribution::Polygon_t to WeightedPolygon_t.

• contains additionally the weights from the already present points.
• in order to deal sensibly with present bonds of higher degree (>1) that shift neighboring occupied orbitals even further away, we additionally pass on the bond degree. This indicates how many points of the N points have to be accumulated for this on present bond.
• TESTS: Regression test FragmentMolecule-cylces failing for the moment.

File:

• src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) (4 diffs)

src/Fragmentation/Exporters/SphericalPointDistribution.cpp

@@ -255 +255 @@
  */
 SphericalPointDistribution::IndexList_t SphericalPointDistribution::findBestMatching(
-    const SphericalPointDistribution::Polygon_t &_polygon,
+    const SphericalPointDistribution::WeightedPolygon_t &_polygon,
     const SphericalPointDistribution::Polygon_t &_newpolygon
     )
@@ -262 +262 @@
   MCS.foundflag = false;
   MCS.bestL2 = std::numeric_limits<double>::max();
-  MCS.oldpoints.insert(MCS.oldpoints.begin(), _polygon.begin(),_polygon.end() );
+  for (WeightedPolygon_t::const_iterator iter = _polygon.begin();
+      iter != _polygon.end(); ++iter)
+    MCS.oldpoints.push_back(iter->first);
   MCS.newpoints.insert(MCS.newpoints.begin(), _newpolygon.begin(),_newpolygon.end() );
 
@@ -494 +496 @@
 SphericalPointDistribution::Polygon_t
 SphericalPointDistribution::matchSphericalPointDistributions(
-    const SphericalPointDistribution::Polygon_t &_polygon,
+    const SphericalPointDistribution::WeightedPolygon_t &_polygon,
     const SphericalPointDistribution::Polygon_t &_newpolygon
     )
 {
-  SphericalPointDistribution::Polygon_t remainingreturnpolygon;
-  VectorArray_t remainingold(_polygon.begin(), _polygon.end());
+  SphericalPointDistribution::Polygon_t remainingpoints;
+  VectorArray_t remainingold;
+  for (WeightedPolygon_t::const_iterator iter = _polygon.begin();
+      iter != _polygon.end(); ++iter)
+    remainingold.push_back(iter->first);
   VectorArray_t remainingnew(_newpolygon.begin(), _newpolygon.end());
   LOG(2, "INFO: Matching old polygon " << _polygon
@@ -507 +512 @@
     // same number of points desired as are present? Do nothing
     LOG(2, "INFO: There are no vacant points to return.");
-    return remainingreturnpolygon;
+    return remainingpoints;
   }