Changeset 6b5657 for src/boundary.hpp

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

File:

• src/boundary.hpp (modified) (5 diffs)

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);