Changeset ed060e for src

Timestamp:

Sep 5, 2008, 5:02:18 PM (16 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:

a8aadf6

Parents:

7e27e7

Message:

moved all definitions from boundary.hpp to molecules.hpp, and renamed DistanceNrPair to DistancePair.

Location:

src

Files:

• boundary.cpp (modified) (1 diff)
• boundary.hpp (modified) (1 diff)
• molecules.hpp (modified) (1 diff)

src/boundary.cpp

@@ -252 +252 @@
       //ProjectedVector.Output(out);
       //*out << endl;
-      BoundaryTestPair = BoundaryPoints[axis].insert( BoundariesPair (angle, DistanceNrPair (radius, Walker) ) );
+      BoundaryTestPair = BoundaryPoints[axis].insert( BoundariesPair (angle, DistancePair (radius, Walker) ) );
       if (BoundaryTestPair.second) { // successfully inserted
       } else { // same point exists, check first r, then distance of original vectors to center of gravity

src/boundary.hpp

@@ -19 +19 @@
 
 #include "molecules.hpp"
-
-#define DistanceNrPair pair < double, atom* >
-#define DistanceMap multimap < double, atom* >
-#define DistanceTestPair pair < DistanceMap::iterator, bool>
-
-#define Boundaries map <double, DistanceNrPair >
-#define BoundariesPair pair<double, DistanceNrPair >
-#define BoundariesTestPair pair< Boundaries::iterator, bool>
-
-#define PointMap map < int, class BoundaryPointSet * > 
-#define PointPair pair < int, class BoundaryPointSet * > 
-#define PointTestPair pair < PointMap::iterator, bool > 
-
-#define LineMap map < int, class BoundaryLineSet * > 
-#define LinePair pair < int, class BoundaryLineSet * > 
-#define LineTestPair pair < LinePair::iterator, bool > 
-
-#define TriangleMap map < int, class BoundaryTriangleSet * > 
-#define TrianglePair pair < int, class BoundaryTriangleSet * > 
-#define TriangleTestPair pair < TrianglePair::iterator, bool > 
-
-#define DistanceMultiMap multimap <double, pair < PointMap::iterator, PointMap::iterator> >
-#define DistanceMultiMapPair pair <double, pair < PointMap::iterator, PointMap::iterator> >
 
 template <typename T> void SetEndpointsOrdered(T endpoints[2], T endpoint1, T endpoint2)

src/molecules.hpp

@@ -45 +45 @@
 #define KeySetTestPair pair<KeySet::iterator, bool>
 #define GraphTestPair pair<Graph::iterator, bool>
+
+#define DistancePair pair < double, atom* >
+#define DistanceMap multimap < double, atom* >
+#define DistanceTestPair pair < DistanceMap::iterator, bool>
+
+#define Boundaries map <double, DistancePair >
+#define BoundariesPair pair<double, DistancePair >
+#define BoundariesTestPair pair< Boundaries::iterator, bool>
+
+#define PointMap map < int, class BoundaryPointSet * > 
+#define PointPair pair < int, class BoundaryPointSet * > 
+#define PointTestPair pair < PointMap::iterator, bool > 
+
+#define LineMap map < int, class BoundaryLineSet * > 
+#define LinePair pair < int, class BoundaryLineSet * > 
+#define LineTestPair pair < LinePair::iterator, bool > 
+
+#define TriangleMap map < int, class BoundaryTriangleSet * > 
+#define TrianglePair pair < int, class BoundaryTriangleSet * > 
+#define TriangleTestPair pair < TrianglePair::iterator, bool > 
+
+#define DistanceMultiMap multimap <double, pair < PointMap::iterator, PointMap::iterator> >
+#define DistanceMultiMapPair pair <double, pair < PointMap::iterator, PointMap::iterator> >
+
+/******************************** Some small functions and/or structures **********************************/
 
 struct KeyCompare