Changeset f01769 for src/Tesselation

Timestamp:

Jul 24, 2015, 4:44:34 PM (10 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:

a58c16

Parents:

1259df

git-author:

Frederik Heber <heber@…> (06/01/15 16:57:36)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:34)

Message:

Replaced World::getAtom() wherever possible by const version.

• some AtomSet member functions now have const atom ptr instead of atom ptr.
• molecule can return const and non-const AtomSet.
• added FromIdToConstAtom to allow iterate through atoms in molecule (which are stored by id, not by ptr) in const fashion.
• in molecule::isInMolecule() is now const, ::CopyMolecule..() is non-const (because copying involves father atom who is stored non-const).

File:

• src/Tesselation/boundary.cpp (modified) (5 diffs)

src/Tesselation/boundary.cpp ¶

@@ -173 +173 @@
  * and looks at triples: if the middle has less a distance than the allowed maximum height of the triangle formed by the plane's
  * center and first and last point in the triple, it is thrown out.
+ *
+ * \todo When storing const ptrs in tesselation structures, remove const_cast
+ *
  * \param *out output stream for debugging
  * \param *mol molecule structure representing the cluster
@@ -206 +209 @@
     // 3b. construct set of all points, transformed into cylindrical system and with left and right neighbours
     // Boundaries stores non-const TesselPoint ref, hence we need iterator here
-    for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+    for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
       ProjectedVector = (*iter)->getPosition() - (MolCenter);
       ProjectedVector.ProjectOntoPlane(AxisVector);
@@ -222 +225 @@
       }
     LOG(1, "Inserting " << **iter << ": (r, alpha) = (" << radius << "," << angle << "): " << ProjectedVector);
-      BoundaryTestPair = BoundaryPoints[axis].insert(BoundariesPair(angle, TesselPointDistancePair (radius, (*iter))));
+      BoundaryTestPair = BoundaryPoints[axis].insert(
+          BoundariesPair(angle, TesselPointDistancePair (radius, const_cast<atom *>(*iter))));
       if (!BoundaryTestPair.second) { // same point exists, check first r, then distance of original vectors to center of gravity
         LOG(2, "Encountered two vectors whose projection onto axis " << axis << " is equal: ");
@@ -230 +234 @@
         if ((ProjectedVectorNorm - BoundaryTestPair.first->second.first) > MYEPSILON) {
           BoundaryTestPair.first->second.first = ProjectedVectorNorm;
-          BoundaryTestPair.first->second.second = (*iter);
+          BoundaryTestPair.first->second.second = const_cast<atom *>(*iter);
           LOG(2, "Keeping new vector due to larger projected distance " << ProjectedVectorNorm << ".");
         } else if (fabs(ProjectedVectorNorm - BoundaryTestPair.first->second.first) < MYEPSILON) {
@@ -237 +241 @@
           helper = BoundaryTestPair.first->second.second->getPosition() - (MolCenter);
           if (helper.NormSquared() < oldhelperNorm) {
-            BoundaryTestPair.first->second.second = (*iter);
+            BoundaryTestPair.first->second.second = const_cast<atom *>(*iter);
             LOG(2, "Keeping new vector due to larger distance to molecule center " << helper.NormSquared() << ".");
           } else {