Changeset ce7bfd for src/Tesselation/boundary.cpp
- Timestamp:
- Apr 4, 2012, 11:30:11 AM (13 years ago)
- 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:
- 03a589
- Parents:
- 2a3124
- git-author:
- Frederik Heber <heber@…> (03/13/12 19:35:15)
- git-committer:
- Frederik Heber <heber@…> (04/04/12 11:30:11)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Tesselation/boundary.cpp
r2a3124 rce7bfd 63 63 double *GetDiametersOfCluster(const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem) 64 64 { 65 Info FunctionInfo(__func__);65 //Info FunctionInfo(__func__); 66 66 // get points on boundary of NULL was given as parameter 67 67 bool BoundaryFreeFlag = false; … … 163 163 Boundaries *GetBoundaryPoints(const molecule *mol, Tesselation *&TesselStruct) 164 164 { 165 Info FunctionInfo(__func__);165 //Info FunctionInfo(__func__); 166 166 PointMap PointsOnBoundary; 167 167 LineMap LinesOnBoundary; … … 328 328 void FindConvexBorder(const molecule* mol, Boundaries *BoundaryPts, Tesselation *&TesselStruct, const LinkedCell_deprecated *LCList, const char *filename) 329 329 { 330 Info FunctionInfo(__func__);330 //Info FunctionInfo(__func__); 331 331 bool BoundaryFreeFlag = false; 332 332 Boundaries *BoundaryPoints = NULL; … … 443 443 bool RemoveAllBoundaryPoints(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename) 444 444 { 445 Info FunctionInfo(__func__);445 //Info FunctionInfo(__func__); 446 446 int i=0; 447 447 char number[MAXSTRINGSIZE]; … … 500 500 double ConvexizeNonconvexEnvelope(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename) 501 501 { 502 Info FunctionInfo(__func__);502 //Info FunctionInfo(__func__); 503 503 double volume = 0; 504 504 class BoundaryPointSet *point = NULL; … … 614 614 void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix) 615 615 { 616 Info FunctionInfo(__func__);616 //Info FunctionInfo(__func__); 617 617 PointCloudAdaptor< molecule > cloud(const_cast<molecule *>(mol), mol->name); 618 618 // 4. Store triangles in tecplot file … … 651 651 void PrepareClustersinWater(config *configuration, molecule *mol, double ClusterVolume, double celldensity) 652 652 { 653 Info FunctionInfo(__func__);653 //Info FunctionInfo(__func__); 654 654 bool IsAngstroem = true; 655 655 double *GreatestDiameter = NULL; … … 759 759 void FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double MaxDistance, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation) 760 760 { 761 Info FunctionInfo(__func__);761 //Info FunctionInfo(__func__); 762 762 molecule *Filling = World::getInstance().createMolecule(); 763 763 Vector CurrentPosition; … … 1056 1056 ) 1057 1057 { 1058 Info FunctionInfo(__func__);1058 //Info FunctionInfo(__func__); 1059 1059 molecule *Filling = NULL; 1060 1060 Vector CurrentPosition; … … 1231 1231 const bool DoRandomRotation) 1232 1232 { 1233 Info FunctionInfo(__func__);1233 //Info FunctionInfo(__func__); 1234 1234 molecule *Filling = NULL; 1235 1235 Vector CurrentPosition; … … 1424 1424 bool FindNonConvexBorder(molecule* const mol, Tesselation *&TesselStruct, const LinkedCell_deprecated *&LCList, const double RADIUS, const char *filename = NULL) 1425 1425 { 1426 Info FunctionInfo(__func__);1426 //Info FunctionInfo(__func__); 1427 1427 bool freeLC = false; 1428 1428 bool status = false; … … 1554 1554 Vector* FindEmbeddingHole(MoleculeListClass *mols, molecule *srcmol) 1555 1555 { 1556 Info FunctionInfo(__func__);1556 //Info FunctionInfo(__func__); 1557 1557 Vector *Center = new Vector; 1558 1558 Center->Zero();
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