Changeset 734816 for src/boundary.cpp

Timestamp:

Apr 9, 2010, 9:55:39 AM (16 years ago)

Author:

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, Candidate_v1.7.0, 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:

dcea0f

Parents:

fe238c

Message:

LinkedNodes is now declared inside LinkedCell and some new functions.

• as prepraratory measure we placed LinkedNodes as typedef into LinkedCell class. This caused same namespace changes elsewhere where LinkedNodes is used.
• new function GetallNeighbours() which performs going through linked cells.
• new function GetPointsInsideaSphere() which performs going through linked cells and returns all neighbours up to a given distance to a given center.

Note: New functions are not yet used elsewhere. Unit test has to be written beforehand.

Signed-off-by: heber <heber@…>

File:

• src/boundary.cpp (modified) (4 diffs, 1 prop)

src/boundary.cpp

@@ -986 +986 @@
   // 2. expand from there
   while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
-    // 2a. fill all new OpenLines
+    // 2a. print OpenLines
     Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for candidates:" << endl;
     for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
-      Log() << Verbose(2) << *(Runner->second) << endl;
-
+      Log() << Verbose(1) << " " << *(Runner->second) << endl;
+
+    // 2b. find best candidate for each OpenLine
     for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
       baseline = Runner->second;
@@ -1000 +1001 @@
     }
 
-    // 2b. search for smallest ShortestAngle among all candidates
-    double ShortestAngle = 4.*M_PI;
+    // 2c. print OpenLines with candidates again
     Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for the best candidates:" << endl;
     for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
-      Log() << Verbose(2) << *(Runner->second) << endl;
-
+      Log() << Verbose(1) << " " << *(Runner->second) << endl;
+
+    // 2d. search for smallest ShortestAngle among all candidates
+    double ShortestAngle = 4.*M_PI;
     for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
       if (Runner->second->ShortestAngle < ShortestAngle) {
@@ -1013 +1015 @@
       }
     }
+    // 2e. if we found one, add candidate
     if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
       OneLoopWithoutSuccessFlag = false;
@@ -1019 +1022 @@
     }
 
-    // write temporary envelope
+    // 2f. write temporary envelope
     if (filename != NULL) {
       if ((DoSingleStepOutput && ((TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration