Changeset 6b5657

Timestamp:

Aug 11, 2010, 10:04:13 AM (15 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:

13e3c3

Parents:

b0b086

git-author:

Frederik Heber <heber@…> (08/11/10 10:01:24)

git-committer:

Frederik Heber <heber@…> (08/11/10 10:04:13)

Message:

Decoupled typedef for some STL maps used in boundary.cpp from those used in molecule_dynamics.cpp

• change in maps
  • Distance... are now called TesselPointDistance...
  • now work on TesselPoint* not atom* (conversion work seamlessly).
  • have been shifted over to BoundaryMaps.hpp
• boundary.cpp just includes BoundaryMaps.hpp

Location:

src

Files:

• BoundaryMaps.hpp (modified) (4 diffs)
• boundary.cpp (modified) (1 diff)
• boundary.hpp (modified) (5 diffs)

src/BoundaryMaps.hpp

@@ -22 +22 @@
 typedef std::map <int, int> IndexToIndex;
 
+// ============= 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::list <TesselPoint *> TesselPointList;
+typedef std::set <TesselPoint *> TesselPointSet;
+
+typedef std::list<std::list <TesselPoint *> *> ListOfTesselPointList;
+
+// ============= BoundaryPointSet maps ======================== //
 typedef std::map < int, class BoundaryPointSet * > PointMap;
 typedef std::set < class BoundaryPointSet * > PointSet;
@@ -28 +39 @@
 typedef std::pair < PointMap::iterator, bool > PointTestPair;
 
-typedef std::list <class CandidateForTesselation *> CandidateList;
-typedef std::map <class BoundaryLineSet *, class CandidateForTesselation *> CandidateMap;
+typedef std::multimap <double, class BoundaryPointSet * > DistanceToPointMap;
+typedef std::pair <double, class BoundaryPointSet * > DistanceToPointPair;
 
+// ============= BoundaryLineSet maps ======================== //
 typedef std::multimap < int, class BoundaryLineSet * > LineMap;
 typedef std::set < class BoundaryLineSet * > LineSet;
@@ -37 +49 @@
 typedef std::pair < LineMap::iterator, bool > LineTestPair;
 
+// ============= BoundaryTriangleSet maps ======================== //
 typedef std::map < int, class BoundaryTriangleSet * > TriangleMap;
 typedef std::set < class BoundaryTriangleSet * > TriangleSet;
@@ -43 +56 @@
 typedef std::pair < TriangleMap::iterator, bool > TriangleTestPair;
 
+// ============= BoundaryPolygonSet maps ======================== //
 typedef std::map < int, class BoundaryPolygonSet * > PolygonMap;
 typedef std::set < class BoundaryPolygonSet * > PolygonSet;
 typedef std::list < class BoundaryPolygonSet * > PolygonList;
 
-typedef std::multimap <double, class BoundaryPointSet * > DistanceToPointMap;
-typedef std::pair <double, class BoundaryPointSet * > DistanceToPointPair;
+// ============= CandidateForTesselation maps ======================== //
+typedef std::list <class CandidateForTesselation *> CandidateList;
+typedef std::map <class BoundaryLineSet *, class CandidateForTesselation *> CandidateMap;
+
+// ============= Various maps ======================== //
+typedef std::map <double, TesselPointDistancePair > Boundaries;
+typedef std::pair<double, TesselPointDistancePair > BoundariesPair;
+typedef std::pair< Boundaries::iterator, bool> BoundariesTestPair;
 
 typedef std::multimap <double, std::pair < PointMap::iterator, PointMap::iterator> > DistanceMultiMap;
 typedef std::pair <double, std::pair < PointMap::iterator, PointMap::iterator> > DistanceMultiMapPair;
-
-typedef std::list <TesselPoint *> TesselPointList;
-typedef std::set <TesselPoint *> TesselPointSet;
-
-typedef std::list<std::list <TesselPoint *> *> ListOfTesselPointList;
 
 enum centers {Opt, OtherOpt};

src/boundary.cpp

@@ -198 +198 @@
       }
     DoLog(1) && (Log() << Verbose(1) << "Inserting " << **iter << ": (r, alpha) = (" << radius << "," << angle << "): " << ProjectedVector << endl);
-      BoundaryTestPair = BoundaryPoints[axis].insert(BoundariesPair(angle, DistancePair (radius, (*iter))));
+      BoundaryTestPair = BoundaryPoints[axis].insert(BoundariesPair(angle, TesselPointDistancePair (radius, (*iter))));
       if (!BoundaryTestPair.second) { // same point exists, check first r, then distance of original vectors to center of gravity
         DoLog(2) && (Log() << Verbose(2) << "Encountered two vectors whose projection onto axis " << axis << " is equal: " << endl);

src/boundary.hpp

@@ -1 +1 @@
 #ifndef BOUNDARY_HPP_
 #define BOUNDARY_HPP_
-
-using namespace std;
 
 /*********************************************** includes ***********************************/
@@ -18 +16 @@
 
 #include "defs.hpp"
+#include "BoundaryMaps.hpp"
 
 /****************************************** forward declarations *****************************/
 
-class atom;
 class BoundaryPointSet;
 class BoundaryLineSet;
@@ -30 +28 @@
 class MoleculeListClass;
 class Tesselation;
+class TesselPoint;
 class Vector;
 
@@ -38 +37 @@
 enum { SingleStepWidth=10 };
 
-typedef std::pair < double, class atom* > DistancePair;
-typedef std::multimap < double, class atom* > DistanceMap;
-typedef std::pair < DistanceMap::iterator, bool> DistanceTestPair;
-
-typedef std::map <double, DistancePair > Boundaries;
-typedef std::pair<double, DistancePair > BoundariesPair;
-typedef std::pair< Boundaries::iterator, bool> BoundariesTestPair;
-
 /********************************************** declarations *******************************/
 
@@ -52 +43 @@
 void FindConvexBorder(const molecule* const mol, Boundaries *BoundaryPts, Tesselation *&TesselStruct, const LinkedCell *LCList, const char *filename);
 Vector* FindEmbeddingHole(MoleculeListClass *mols, molecule *srcmol);
-void FindNextSuitablePoint(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
 bool FindNonConvexBorder(const molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *&LC, const double RADIUS, const char *tempbasename);
 Boundaries *GetBoundaryPoints(const molecule *mol, Tesselation *&TesselStruct);