Changeset 401f90 for src/Tesselation

Timestamp:

Dec 28, 2011, 3:27:15 PM (14 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, 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:

3e4fb6

Parents:

f9b967 (diff), adb5cda (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'Removing_molecule_atomSet' into Merge_molecule_atomSet_removal

Conflicts:

src/molecule_geometry.cpp

• molecule::CenterInBox(): don't use BOOST_FOREACH but new transform_iterators.

Location:

src/Tesselation

Files:

• BoundaryMaps.hpp (modified) (1 diff)
• boundary.cpp (modified) (2 diffs)

src/Tesselation/BoundaryMaps.hpp

@@ -29 +29 @@
 
 // ============= TesselPoint maps ======================== //
-typedef std::pair < double, class TesselPoint * > TesselPointDistancePair;
-typedef std::multimap < double, class TesselPoint * > TesselPointDistanceMap;
-typedef std::pair < TesselPointDistanceMap::iterator, bool > TesselPointDistanceTestPair;
+typedef std::pair < double, TesselPoint * > TesselPointDistancePair;
+//typedef std::multimap < double, class TesselPoint * > TesselPointDistanceMap;
+//typedef std::pair < TesselPointDistanceMap::iterator, bool > TesselPointDistanceTestPair;
 
 typedef std::list <TesselPoint *> TesselPointList;

src/Tesselation/boundary.cpp

@@ -189 +189 @@
 
     // 3b. construct set of all points, transformed into cylindrical system and with left and right neighbours
-    for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+    // Boundaries stores non-const TesselPoint ref, hence we need iterator here
+    for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
       ProjectedVector = (*iter)->getPosition() - (*MolCenter);
       ProjectedVector.ProjectOntoPlane(AxisVector);
@@ -874 +875 @@
             phi[i] = (random()/(rng_max-rng_min))*(2.*M_PI);
 
-        for(molecule::const_iterator iter = filler->begin(); iter !=filler->end();++iter){
+        // atom::clone is not const member function, hence we need iterator here
+        for(molecule::iterator iter = filler->begin(); iter !=filler->end();++iter){
 
           // create atomic random translation vector ...