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
|
Last change
on this file since 54a746 was 357fba, checked in by Frederik Heber <heber@…>, 16 years ago |
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Huge refactoring of Tesselation routines, but not finished yet.
- new file tesselation.cpp with all of classes tesselation, Boundary..Set and CandidatesForTesselationOB
- new file tesselationhelper.cpp with all auxiliary functions.
- boundary.cpp just contains super functions, combininb molecule and Tesselation pointers
- new pointer molecule::TesselStruct
- PointMap, LineMap, TriangleMap DistanceMap have been moved from molecules.hpp to tesselation.hpp
- new abstract class PointCloud and TesselPoint
- atom inherits TesselPoint
- molecule inherits PointCloud (i.e. a set of TesselPoints) and implements all virtual functions for the chained list
- TriangleFilesWritten is thrown out, intermediate steps are written in find_nonconvex_border and not in find_next_triangle()
- LinkedCell class uses TesselPoint as its nodes, i.e. as long as any class inherits TesselPoint, it may make use of LinkedCell as well and a PointCloud is used to initialize
- class atom and bond definitions have been moved to own header files
NOTE: This is not bugfree yet. Tesselation of heptan produces way too many triangles, but runs without faults or leaks.
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Property mode
set to
100644
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File size:
958 bytes
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| [6ac7ee] | 1 | /*
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| 2 | * ellipsoid.hpp
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| 3 | *
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| [042f82] | 4 | * Created on: Jan 20, 2009
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| 5 | * Author: heber
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| [6ac7ee] | 6 | */
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| 7 |
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| 8 | #ifndef ELLIPSOID_HPP_
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| 9 | #define ELLIPSOID_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| [357fba] | 16 | #include "linkedcell.hpp"
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| [6ac7ee] | 17 | #include "vector.hpp"
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| 18 |
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| 19 | double SquaredDistanceToEllipsoid(Vector &x, Vector &EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle);
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| 20 | double SumSquaredDistance (const gsl_vector * x, void * params);
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| 21 | bool FitPointSetToEllipsoid(ofstream *out, Vector *set, int N, Vector *EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle);
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| [70c333f] | 22 | void PickRandomPointSet(ofstream *out, class Tesselation *T, Vector *&x, size_t PointsToPick);
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| 23 | void PickRandomNeighbouredPointSet(ofstream *out, class Tesselation *T, class LinkedCell *LC, Vector *&x, size_t PointsToPick);
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| [6ac7ee] | 24 | void FindDistributionOfEllipsoids(ofstream *out, class Tesselation *T, class LinkedCell *LCList, int N, int number, const char *filename);
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| 25 |
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| 26 | #endif /* ELLIPSOID_HPP_ */
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